diff --git a/.gitignore b/.gitignore index 874ea59e9..504bb9297 100644 --- a/.gitignore +++ b/.gitignore @@ -3,8 +3,10 @@ postw90.x .DS_Store make.inc w90chk2chk.x +w90spn2spn.x libwannier.a libwannier.so libwannier.dylib *~ -*.x.dSYM \ No newline at end of file +*.x.dSYM +.vscode diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index ec82698f6..5d0804df3 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,3 +1,16 @@ +- repo: https://github.com/pre-commit/pre-commit-hooks + rev: v2.2.3 + hooks: + - id: trailing-whitespace + files: (?x)^( + config/make[.]inc[.\w]*| + examples/example\d\d[-]?\w*/.+win + )$ + - id: end-of-file-fixer + files: (?x)^( + config/make[.]inc[.\w]*| + examples/example\d\d[-]?\w*/.+win + )$ - repo: git://github.com/pseewald/fprettify sha: v0.3.3 hooks: @@ -8,4 +21,3 @@ )$ verbose: true entry: ./test-suite/tools/fprettify-wrapper.py - diff --git a/CHANGELOG.md b/CHANGELOG.md index d9e976bab..58dc7e469 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,12 +1,44 @@ # CHANGELOG of Wannier90 +## v3.1.0 (5th March 2020) + +### New features + +- Calculation of spin Hall conductivity according to the formalism given in Junfeng Qiao, Jiaqi Zhou, Zhe Yuan and Weisheng Zhao, PRB 98, 214402 (2018) + examples 29 and 30 and tests [[#264]](https://github.com/wannier-developers/wannier90/pull/264) + +- Implementation of the SCDM method in Wannier90 for spinor wavefunctions and added example31 for the tutorial [[#277]](https://github.com/wannier-developers/wannier90/pull/277) + +- Utility `w90spn2spn.x` for conversion between formatted and unformatted `.spn` files [[#274]](https://github.com/wannier-developers/wannier90/pull/274) + +### Various improvements and bugfixes + +- Add `install` target for `make`, now `make install` works [[#307]](https://github.com/wannier-developers/wannier90/pull/307) + +- Added new documentation and fixed typos [[#308]](https://github.com/wannier-developers/wannier90/pull/308) [[#256]](https://github.com/wannier-developers/wannier90/pull/256) [[#306]](https://github.com/wannier-developers/wannier90/pull/306) [[#300]](https://github.com/wannier-developers/wannier90/pull/300) + +- small restructuring of the routines for the AHC calculation with multiple Fermi energies and adaptive refinement [[#289]](https://github.com/wannier-developers/wannier90/pull/289) + +- Fix in restart mode (now gathering matrices before dumping `.chk` file) [[#283]](https://github.com/wannier-developers/wannier90/pull/283) + +- Fix `pw90common_fourier_R_to_k` subroutines bugs when `use_ws_distance = .true.` [[#273]](https://github.com/wannier-developers/wannier90/pull/273)[[#271]](https://github.com/wannier-developers/wannier90/issues/271) + +- Fixes and speed improvements in `pw2wannier90.f90` [[#295]](https://github.com/wannier-developers/wannier90/pull/295) [[#255]](https://github.com/wannier-developers/wannier90/pull/255) + +- Bug fixes of `gw2wannier90.py` and `k_mapper.py` [[#294]](https://github.com/wannier-developers/wannier90/pull/294) + +- Various bugfixes in input reading and output generation [[#309]](https://github.com/wannier-developers/wannier90/pull/309) [[#290]](https://github.com/wannier-developers/wannier90/pull/290) [[#270]](https://github.com/wannier-developers/wannier90/pull/270) [[#266]](https://github.com/wannier-developers/wannier90/pull/266) [[#258]](https://github.com/wannier-developers/wannier90/pull/258) + +- Adding tests for BoltzWann (at least for the electrical conductivity) [[#282]](https://github.com/wannier-developers/wannier90/pull/282) + +- Bug fixed in the disentanglement step with SAWFs, especially when running in parallel [[#315]](https://github.com/wannier-developers/wannier90/pull/315) + ## v3.0.0 (27th February 2019) ### New Wannier90 features - Selective localization and constrained centres from Marianetti et al. [PRB 90, 165125 (2014)] [[#187]](https://github.com/wannier-developers/wannier90/pull/187) [[#207]](https://github.com/wannier-developers/wannier90/pull/207) [[#206]](https://github.com/wannier-developers/wannier90/pull/206) [[#205]](https://github.com/wannier-developers/wannier90/pull/205) -- Implementation of the SCDM method in Wannier90 [[#167]](https://github.com/wannier-developers/wannier90/pull/167) [[#202]](https://github.com/wannier-developers/wannier90/pull/202) and added an example for the tutorial [[#194]](https://github.com/wannier-developers/wannier90/pull/194). Note that during development we have adapted the interface of the SCDM input flags; Quantum ESPRESSO v6.4 has the current implementation. [[#238]](https://github.com/wannier-developers/wannier90/pull/239) +- Implementation of the SCDM method in Wannier90 [[#167]](https://github.com/wannier-developers/wannier90/pull/167) [[#202]](https://github.com/wannier-developers/wannier90/pull/202) and added an example for the tutorial [[#194]](https://github.com/wannier-developers/wannier90/pull/194). Note that during development we have adapted the interface of the SCDM input flags; Quantum ESPRESSO v6.4 has the current implementation. [[#238]](https://github.com/wannier-developers/wannier90/pull/238) - Parallelisation of the core Wannier90 routines [[#193]](https://github.com/wannier-developers/wannier90/pull/193) [[#185]](https://github.com/wannier-developers/wannier90/pull/185) [[#173]](https://github.com/wannier-developers/wannier90/pull/173) [[#151]](https://github.com/wannier-developers/wannier90/pull/151) [[#149]](https://github.com/wannier-developers/wannier90/pull/149) [[#125]](https://github.com/wannier-developers/wannier90/pull/125) [[#120]](https://github.com/wannier-developers/wannier90/pull/120) [[#76]](https://github.com/wannier-developers/wannier90/pull/76) @@ -71,7 +103,9 @@ Moreover, it generates a new file `seedname_band.labelinfo.dat` with information - Improvements to the Wigner-Seitz detection routines [[#117]](https://github.com/wannier-developers/wannier90/pull/117) [[#109]](https://github.com/wannier-developers/wannier90/pull/109) +- Fix berry_task check for morb, and add check for kpoint_path block in parameters [[#258]](https://github.com/wannier-developers/wannier90/pull/258) +- Use 64 bit integer in io_wallclocktime [[#266]](https://github.com/wannier-developers/wannier90/pull/266) diff --git a/Makefile b/Makefile index 39369190a..a9af35772 100644 --- a/Makefile +++ b/Makefile @@ -8,7 +8,19 @@ TAR := $(shell if which gnutar 1>/dev/null 2> /dev/null; then echo gnutar; else default: wannier post -all: wannier lib post w90chk2chk w90pov w90vdw +PREFIX ?= /usr + +install: default + install -d $(DESTDIR)$(PREFIX)/bin/ + for x in wannier90.x postw90.x w90chk2chk.x w90spn2spn.x ; do \ + if [ -f "$$x" ]; then install -m755 "$$x" "$(DESTDIR)$(PREFIX)/bin/$$x"; fi; \ + done + if [ -f "utility/w90pov/w90pov" ]; then install -m755 "utility/w90pov/w90pov" "$(DESTDIR)$(PREFIX)/bin/w90pov"; fi; + if [ -f "utility/w90vdw/w90vdw.x" ]; then install -m755 "utility/w90vdw/w90vdw.x" "$(DESTDIR)$(PREFIX)/bin/w90vdw.x"; fi; + install -d $(DESTDIR)$(PREFIX)/lib/ + if [ -f "libwannier.a" ]; then install -m644 "libwannier.a" "$(DESTDIR)$(PREFIX)/lib/libwannier.a"; fi; + +all: wannier lib post w90chk2chk w90pov w90vdw w90spn2spn doc: thedoc @@ -18,6 +30,9 @@ serialobjs: objdir w90chk2chk: objdir serialobjs (cd $(ROOTDIR)/src/obj && $(MAKE) -f $(REALMAKEFILE) w90chk2chk) +w90spn2spn: objdir serialobjs + (cd $(ROOTDIR)/src/obj && $(MAKE) -f $(REALMAKEFILE) w90spn2spn) + wannier: objdir serialobjs (cd $(ROOTDIR)/src/obj && $(MAKE) -f $(REALMAKEFILE) wannier) @@ -58,7 +73,7 @@ clean: cd $(ROOTDIR)/test-suite && ./clean_tests veryclean: clean - cd $(ROOTDIR) && rm -f wannier90.x postw90.x libwannier.a w90chk2chk.x + cd $(ROOTDIR) && rm -f wannier90.x postw90.x libwannier.a w90chk2chk.x w90spn2spn.x cd $(ROOTDIR)/doc && rm -f user_guide.pdf tutorial.pdf cd $(ROOTDIR)/doc/user_guide && rm -f user_guide.ps cd $(ROOTDIR)/doc/tutorial && rm -f tutorial.ps @@ -68,14 +83,14 @@ thedoc: $(MAKE) -C $(ROOTDIR)/doc/user_guide $(MAKE) -C $(ROOTDIR)/doc/tutorial -# For now hardcoded to 3.0.0, and using HEAD +# For now hardcoded to 3.1.0, and using HEAD # Better to get the version from the io.F90 file and use -# the tag (e.g. v3.0.0) instead of HEAD +# the tag (e.g. v3.1.0) instead of HEAD dist: - cd $(ROOTDIR) && git archive HEAD --prefix=wannier90-3.0.0/ -o wannier90-3.0.0.tar.gz + cd $(ROOTDIR) && git archive HEAD --prefix=wannier90-3.1.0/ -o wannier90-3.1.0.tar.gz dist-legacy: - @(cd $(ROOTDIR) && $(TAR) -cz --transform='s,^\./,wannier90-3.0/,' -f wannier90-3.0.tar.gz \ + @(cd $(ROOTDIR) && $(TAR) -cz --transform='s,^\./,wannier90-3.1/,' -f wannier90-3.1.tar.gz \ ./src/*.?90 \ ./src/postw90/*.?90 \ ./autodoc/README.txt \ @@ -202,4 +217,4 @@ objdirp: then mkdir src/objp ; \ fi ) ; -.PHONY: wannier default all doc lib libs post clean veryclean thedoc dist test-serial test-parallel dist-lite objdir objdirp serialobjs tests +.PHONY: wannier default all doc lib libs post clean veryclean thedoc dist test-serial test-parallel dist-lite objdir objdirp serialobjs tests w90spn2spn install diff --git a/README.install b/README.install index 10a463e90..3922601d2 100644 --- a/README.install +++ b/README.install @@ -48,6 +48,7 @@ the user guide) make w90vdw build the van der Waals code make w90pov build the ray-tracing code + make install install the built binaries make tests run test cases make doc build the documentation make dist make a tar-ball of the distribution @@ -58,6 +59,11 @@ 'make -j NN' will allow compilation using NN multiple threads. On a multicore CPU this will build the executables in a shorter time. + 'make install' supports DESTDIR and PREFIX variables. + Executables will be installed into $(DESTDIR)$(PREFIX)/bin directory, + libraries will be installed into $(DESTDIR)$(PREFIX)/lib directory. + The default DESTDIR is empty, and the default PREFIX is /usr. + In order to compile the postw90.x executable in its parallel version, you have to specify COMMS=mpi @@ -78,7 +84,7 @@ LAPACK can be obtained from the netlib website. It also includes a non-optimised BLAS. http://www.netlib.org/lapack/ - + Linux x86,x86-64 ---------------- diff --git a/README.rst b/README.rst index 21fb047dc..22da152c1 100644 --- a/README.rst +++ b/README.rst @@ -28,13 +28,25 @@ How to cite +++++++++++ Please cite the following paper in any publications arising from the use of this code: + + G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini, + D. Gresch, C. Johnson, T. Koretsune, J Ibañez-Azpiroz, H. Lee, J.M. Lihm, + D. Marchand, A. Marrazzo, Y. Mokrousov, J.I. Mustafa, Y. Nohara, Y. Nomura, + L. Paulatto, S. Poncé, T. Ponweiser, J. Qiao, F. Thöle, S.S. Tsirkin, + M. Wierzbowska, N. Marzari, D. Vanderbilt, I. Souza, A.A. Mostofi, J.R. Yates, + Wannier90 as a community code: new features and applications, + `J. Phys. Cond. Matt. 32, 165902`_ (2020) + +.. _J. Phys. Cond. Matt. 32, 165902: https://doi.org/10.1088/1361-648X/ab51ff + +If you are using versions 2.x of the code, cite instead: A.A. Mostofi, J.R. Yates, G. Pizzi, Y.S. Lee, I. Souza, D Vanderbilt, N Marzari, *An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions*, `Comput. Phys. Commun. 185, 2309 (2014)`_ -.. _Comput. Phys. Commun. 185, 2309 (2014): http://dx.doi.org/10.1016/j.cpc.2014.05.003 +.. _Comput. Phys. Commun. 185, 2309 (2014): http://doi.org/10.1016/j.cpc.2014.05.003 For the method please cite: @@ -95,6 +107,7 @@ In addition to the Wannier90 Developer Group, the other authors of Wannier90 v.3 * Takashi Koretsune (Tohoku University and JST PRESTO, JP): Symmetry-adapted Wannier functions, non-collinear spin with ultrasoft in pw2wannier90 * Julen Ibañez-Azpiroz (Universidad del Pais Vasco, ES): shift-current calculation * Hyungjun Lee (EPFL, CH): Spinor-valued WFs, parallelisation of the core Wannier90 routines +* Jae-Mo Lihm (Seoul National University, KR): SCDM-k implementation for non-collinear spin in pw2wannier90 * Daniel Marchand (EPFL, CH): AiiDA-Wannier90 interface * Antimo Marrazzo (EPFL, CH): GW bands interpolation, AiiDA-Wannier90 interface * Yuriy Mokrousov (FZ Jülich, DE): Parallelization of the core routines @@ -157,7 +170,7 @@ Wannier90 Version 1.0 was written by: * Jonathan R. Yates (University of Oxford, GB) * Young-Su Lee (KIST, KR) -Wannier90 is based on Fortran 77 codes written by: +Wannier90 is based on the [Wannier Fortran 77 code](http://www.wannier.org/history/) by: * Nicola Marzari (EPFL, CH) * Ivo Souza (Universidad del Pais Vasco, ES) diff --git a/config/make.inc.alpha b/config/make.inc.alpha index a05602529..878e8de96 100644 --- a/config/make.inc.alpha +++ b/config/make.inc.alpha @@ -3,7 +3,6 @@ #====== F90 = f90 -FCOPTS = -fast -LDOPTS = -fast +FCOPTS = -fast +LDOPTS = -fast LIBS = -lcxml - diff --git a/config/make.inc.g95 b/config/make.inc.g95 index bd46b8286..211ff4a8f 100644 --- a/config/make.inc.g95 +++ b/config/make.inc.g95 @@ -2,7 +2,7 @@ # g95 #=================== F90 = g95 -FCOPTS = -O2 +FCOPTS = -O2 LDOPTS = -O2 @@ -18,6 +18,3 @@ LDOPTS = -O2 #======================= #LIBDIR = /usr/local/lib #LIBS = -L$(LIBDIR) -llapack -lblas - - - diff --git a/config/make.inc.gfort b/config/make.inc.gfort index af3cd3f77..1b61fb641 100644 --- a/config/make.inc.gfort +++ b/config/make.inc.gfort @@ -4,14 +4,14 @@ F90 = gfortran #Add next two lines for parallel postw90. Choose the correct name of the mpi f90 wrapper -#COMMS = mpi +#COMMS = mpi #MPIF90 = mpgfortran #mpif90 -FCOPTS = -O3 +FCOPTS = -O3 LDOPTS = #Next two lines are good for debugging -#FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace +#FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace #LDOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace @@ -25,7 +25,7 @@ LDOPTS = #======================= # NETLIB LAPACK and BLAS #======================= -#LIBDIR = /rscratch/jry20/LIB/gfortran +#LIBDIR = /rscratch/jry20/LIB/gfortran #LIBS = -L$(LIBDIR) -llapack -lblas #======================= @@ -35,8 +35,3 @@ LDOPTS = # on Ubuntu #======================= LIBS = -llapack -lblas - - - - - diff --git a/config/make.inc.gfort.dynlib b/config/make.inc.gfort.dynlib index ac60743d3..4f711bd38 100644 --- a/config/make.inc.gfort.dynlib +++ b/config/make.inc.gfort.dynlib @@ -4,14 +4,14 @@ F90 = gfortran #Add next two lines for parallel postw90. Choose the correct name of the mpi f90 wrapper -#COMMS = mpi +#COMMS = mpi #MPIF90 = mpgfortran #mpif90 FCOPTS = -O3 -fPIC LDOPTS = -fPIC #Next two lines are good for debugging -#FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace +#FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace #LDOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace @@ -25,7 +25,7 @@ LDOPTS = -fPIC #======================= # NETLIB LAPACK and BLAS #======================= -#LIBDIR = /rscratch/jry20/LIB/gfortran +#LIBDIR = /rscratch/jry20/LIB/gfortran #LIBS = -L$(LIBDIR) -llapack -lblas #======================= @@ -35,8 +35,3 @@ LDOPTS = -fPIC # on Ubuntu #======================= LIBS = -llapack -lblas - - - - - diff --git a/config/make.inc.gfort.travisci b/config/make.inc.gfort.travisci index 3fa7deb6b..21d4b040d 100644 --- a/config/make.inc.gfort.travisci +++ b/config/make.inc.gfort.travisci @@ -4,12 +4,12 @@ F90 = gfortran # Keep these committed - we test for the time being only the serial version -#COMMS = mpi +#COMMS = mpi #MPIF90 = mpgfortran #mpif90 # Options for debugging When we move to 4.9 add -fsanitize=leak -FCOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace -LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace +FCOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace +LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace #======================= # System LAPACK and BLAS @@ -18,4 +18,3 @@ LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-poin # on Ubuntu #======================= LIBS = -llapack -lblas - diff --git a/config/make.inc.ifort b/config/make.inc.ifort index fb669b92b..d4a4fab76 100644 --- a/config/make.inc.ifort +++ b/config/make.inc.ifort @@ -5,8 +5,8 @@ F90 = ifort COMMS=mpi MPIF90=mpiifort -FCOPTS=-O2 -LDOPTS=-O2 +FCOPTS=-O2 +LDOPTS=-O2 #======================================================== # Intel mkl libraries. Set LIBPATH if not in default path @@ -20,4 +20,3 @@ LIBS = -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread #======================= #LIBDIR = /usr/local/lib #LIBS = -L$(LIBDIR) -llapack -lf77blas -lcblas -latlas - diff --git a/config/make.inc.ifort_tcm b/config/make.inc.ifort_tcm index 13fbc7f2a..09c449ad8 100644 --- a/config/make.inc.ifort_tcm +++ b/config/make.inc.ifort_tcm @@ -7,7 +7,7 @@ F90 = ifort COMMS=mpi MPIF90=mpifort FCOPTS = -O3 -LDOPTS = +LDOPTS = #useful debuf options #FCOPTS=-Ddebug -O0 -g -fno-omit-frame-pointer -debug extended -traceback -C -Ddebug -stand f95 -warn all @@ -17,11 +17,10 @@ LDOPTS = # Intel mkl libraries. Set LIBPATH if not in default path #======================================================== -LIBS = -L$(LIBDIR) -Bstatic -lmkl +LIBS = -L$(LIBDIR) -Bstatic -lmkl #======================= # ATLAS Blas and LAPACK #======================= #LIBDIR = /usr/local/lib #LIBS = -L$(LIBDIR) -llapack -lf77blas -lcblas -latlas - diff --git a/config/make.inc.macosx.homebrew b/config/make.inc.macosx.homebrew index 9356b89ab..ab1f5ee96 100644 --- a/config/make.inc.macosx.homebrew +++ b/config/make.inc.macosx.homebrew @@ -31,15 +31,13 @@ SHAREDLIBFLAGS=-dynamiclib ## then compile with the -ff2c option to gfortran to use ## C-style conventions for functions returning complex values - ## otherwise, we get sigsev... however, -ff2c is not compatible -## with openmpi from brew!!! (at least on March 2017). +## with openmpi from brew!!! (at least on March 2017). ## This is because -ff2c implies -fsecond-underscore ## (see https://gcc.gnu.org/onlinedocs/gfortran/Code-Gen-Options.html) -## +## ## Therefore, you need first to install blas/lapack libraries from ## brew install homebrew/science/openblas ## and then use the following options -FCOPTS=-O2 -LDOPTS=-O2 +FCOPTS=-O2 +LDOPTS=-O2 LIBS = -L/usr/local/opt/openblas/lib -lblas -llapack - - diff --git a/config/make.inc.macosx.macports b/config/make.inc.macosx.macports index 8e032a8e2..10b0e18a9 100644 --- a/config/make.inc.macosx.macports +++ b/config/make.inc.macosx.macports @@ -21,7 +21,7 @@ CC = cc ## two lines. ## To get openmpi with MacPorts, use for instance ## sudo port install openmpi-default -## Note that with MacPorts, the +## Note that with MacPorts, the ## 'mpirun' executable needed to run the code ## is called 'mpirun-openmpirun-mp' ## (You could also use mpich instead of openmpi.) @@ -42,7 +42,7 @@ SHAREDLIBFLAGS=-dynamiclib ## libraries provided by Apple are compiled with the ## C interface instead of the Fortran interface. ## Instead, remove the -ff2c flags (both from FCOPTS -## and from LDOPTS) if you have downloaded and +## and from LDOPTS) if you have downloaded and ## compiled the BLAS and LAPACK libraries from netlib.org. ## ## IF YOU DON'T DO THE CORRECT THING, THE CODE COMPILES BUT @@ -60,4 +60,4 @@ LIBS = -framework Accelerate # other options: do not use -ff2c but instead: # port vecLibfort (wrapper to Accelerate): LIBS = -L/opt/local/lib -lvecLibFort # port atlas: LIBS = -L/opt/local/lib -lsatlas -# port openblas +lapack: LIBS = -L/opt/local/lib -lopenblas \ No newline at end of file +# port openblas +lapack: LIBS = -L/opt/local/lib -lopenblas diff --git a/config/make.inc.nag b/config/make.inc.nag index 1d3a591a5..c8d10afb8 100644 --- a/config/make.inc.nag +++ b/config/make.inc.nag @@ -1,25 +1,23 @@ #======================= -# NAG -#======================= +# NAG +#======================= -F90 = nagfor -FCOPTS = -DNAG +F90 = nagfor +FCOPTS = -DNAG #======================= # ATLAS Blas and LAPACK #======================= LIBDIR = /usr/local/lib LIBS = -L$(LIBDIR) -llapack -lf77blas -lcblas -latlas - + #======================= # NETLIB LAPACK and BLAS #======================= - + #LIBDIR = /usr/local/lib #LIBS = -L$(LIBDIR) -llapack -lblas # ACML for blas and lapack LIBS = -lacml - - diff --git a/config/make.inc.pathscale b/config/make.inc.pathscale index 00cf5d8d9..b979150d2 100644 --- a/config/make.inc.pathscale +++ b/config/make.inc.pathscale @@ -1,9 +1,8 @@ #Pathscale #========= F90= pathf90 -FCOPTS = -O3 -LDOPTS = -LIBS = -lacml +FCOPTS = -O3 +LDOPTS = +LIBS = -lacml # ACML libraries are freely available from http://www.amd.com - diff --git a/config/make.inc.pgf90 b/config/make.inc.pgf90 index a95d4e4ac..fdd5953f6 100644 --- a/config/make.inc.pgf90 +++ b/config/make.inc.pgf90 @@ -1,5 +1,5 @@ #===== -#pgf90 +#pgf90 #===== F90 = pgf90 @@ -9,11 +9,9 @@ F90 = pgf90 #MPIF90 = mppgf90 # mpif90 FCOPTS = -fast -LDOPTS = +LDOPTS = # Debug options -#FCOPTS = -g -Mbounds -Mchkptr -Minform=warn -Mstandard +#FCOPTS = -g -Mbounds -Mchkptr -Minform=warn -Mstandard #LDOPTS = -g -Mbounds -Mchkptr -Minform=warn -Mstandard -LIBS = -llapack -lblas - - +LIBS = -llapack -lblas diff --git a/config/make.inc.qe b/config/make.inc.qe index 969d9c99b..73bb4cfb6 100644 --- a/config/make.inc.qe +++ b/config/make.inc.qe @@ -9,7 +9,7 @@ include ../../make.inc # rewrite to our variable names F90=$(MPIF90) -FCOPTS=$(F90FLAGS) +FCOPTS=$(F90FLAGS) # here we use sed to re-write the library paths. This is only relevant # if we are using the Q-E internal lapack and blas. Q-E refers to them @@ -17,6 +17,3 @@ FCOPTS=$(F90FLAGS) LIBS = `echo $(LAPACK_LIBS) | sed -e "s/..\/flib/..\/..\/flib/g"` \ `echo $(BLAS_LIBS) | sed -e "s/..\/flib/..\/..\/flib/g"` $(MASS_LIBS) - - - diff --git a/config/make.inc.sun b/config/make.inc.sun index 3e6277454..fff6d0cf2 100644 --- a/config/make.inc.sun +++ b/config/make.inc.sun @@ -18,7 +18,3 @@ LDOPTS = -fast -xO3 -xlic_lib=sunperf # Leave blank if asking for sun performance libraries LIBS = - - - - diff --git a/config/make.inc.xlf b/config/make.inc.xlf index 7e103f9a7..3bee7f9a3 100644 --- a/config/make.inc.xlf +++ b/config/make.inc.xlf @@ -1,15 +1,15 @@ #======================= -# IBM Power series AIX +# IBM Power series AIX # PowerPc AIX / Linux #======================= # -F90= xlf95_r +F90= xlf95_r FCOPTS = -qfree=f90 -qsuffix=f=f90 -qsuffix=cpp=F90 -qarch=auto -O3 -LDOPTS = -qfree=f90 -qsuffix=f=f90 -qsuffix=cpp=F90 -qarch=auto -LIBDIR = -LIBS = -L$(LIBDIR) -llapack -lessl - +LDOPTS = -qfree=f90 -qsuffix=f=f90 -qsuffix=cpp=F90 -qarch=auto +LIBDIR = +LIBS = -L$(LIBDIR) -llapack -lessl + # Notes: This will compile with the default addressing (either 64 or 32) # To explicitly specify the adressing use -q64 or -q32 # @@ -17,6 +17,3 @@ LIBS = -L$(LIBDIR) -llapack -lessl # http://www.netlib.org/lapack/ # and (optionally) the essl wrappers # http://www.netlib.org/lapack/essl/ - - - diff --git a/doc/compiled_docs/solution_booklet.pdf b/doc/compiled_docs/solution_booklet.pdf index 78c74878a..54cc19f11 100644 Binary files a/doc/compiled_docs/solution_booklet.pdf and b/doc/compiled_docs/solution_booklet.pdf differ diff --git a/doc/compiled_docs/tutorial.pdf b/doc/compiled_docs/tutorial.pdf index e753cc426..ed915cfa1 100644 Binary files a/doc/compiled_docs/tutorial.pdf and b/doc/compiled_docs/tutorial.pdf differ diff --git a/doc/compiled_docs/user_guide.pdf b/doc/compiled_docs/user_guide.pdf index 1bbf10974..5e90a35cf 100644 Binary files a/doc/compiled_docs/user_guide.pdf and b/doc/compiled_docs/user_guide.pdf differ diff --git a/doc/solution_booklet/Example1.tex b/doc/solution_booklet/Example1.tex index 03c0d7b44..2aa09521a 100644 --- a/doc/solution_booklet/Example1.tex +++ b/doc/solution_booklet/Example1.tex @@ -15,7 +15,7 @@ \section{Gallium Arsenide --- MLWFs for the valence bands} \item {\it Inspect the output file {\tt gaas.wout}.} -\Tab{tab1.1} shows the converged values (after 20 iterations) for a $2\times2\times2$ \bfk-point mesh of the the total spread functional $\Omega$ and its three components, \ie{} the gauge-invariant component $\Omega\tinysub{I}$, the off-diagonal component of the gauge-dependent part $\Omega\tinysub{OD}$, and the diagonal component of the gauge-dependent part $\Omega\tinysub{D}$, respectively. These can be found at the end of the {\tt gaas.wout} file, from the line starting with {\tt Final State}. You will find the \MLWF{} centres and their spreads together with the information on the spread functional components as reported below, and summarized in tab.\ref{tab1.1}. +\Tab{tab1.1} shows the converged values (after 20 iterations) for a $2\times2\times2$ \bfk-point mesh of the total spread functional $\Omega$ and its three components, \ie{} the gauge-invariant component $\Omega\tinysub{I}$, the off-diagonal component of the gauge-dependent part $\Omega\tinysub{OD}$, and the diagonal component of the gauge-dependent part $\Omega\tinysub{D}$, respectively. These can be found at the end of the {\tt gaas.wout} file, from the line starting with {\tt Final State}. You will find the \MLWF{} centres and their spreads together with the information on the spread functional components as reported below, and summarized in tab.\ref{tab1.1}. \begin{tcolorbox}[sharp corners,boxrule=0.5pt] {\small \begin{verbatim} @@ -72,13 +72,13 @@ \section{Gallium Arsenide --- MLWFs for the valence bands} \subfloat[$3\tinysup{rd}$ valence \MLWF{}]{\includegraphics[width=0.25\columnwidth,trim={120px 120px 120px 120px},clip]{figure/example01/gaas_00003_rotate.png}} \centering \subfloat[$4\tinysup{th}$ valence \MLWF{}]{\includegraphics[width=0.25\columnwidth,trim={120px 120px 120px 120px},clip]{figure/example01/gaas_00004_rotate.png}} -\caption{Four valence \MLWFs{} for the Ga-As system plotted using the \xcrysden{} visulisation program.}\label{fig1.2} +\caption{Four valence \MLWFs{} for the Ga-As system plotted using the \xcrysden{} visualisation program.}\label{fig1.2} \end{figure} -\item[Extra :] {\it Plot the 3rd MLWFs in a supercell of size 3. Choose a low value for the isosurface (say 0.5). Can +\item[Extra :] {\it Plot the 3$rd$ MLWFs in a supercell of size 3. Choose a low value for the isosurface (say 0.5). Can you explain what you see?} -With \xcrysden{} we can also plot the $3\tinysup{rd}$ \MLWF{} to check its periodicity. The period in each direction is given by the spacing used to sample the first irriducible Brillouin zone, \ie{} the \bfk-point mesh. We used a $2\times2\times2$ \bfk-point mesh, hence we expect to find a periodic image of our \MLWF{} in a supercell which is 2 times larger than the unit cell along each direction. This is shown in \Fig{fig1.3}, where the $3\tinysup{rd}$ has been plotted using both the \xcrysden{} program and the \vesta{} program. +With \xcrysden{} we can also plot the $3\tinysup{rd}$ \MLWF{} to check its periodicity. The period in each direction is given by the spacing used to sample the first irreducible Brillouin zone, \ie{} the \bfk-point mesh. We used a $2\times2\times2$ \bfk-point mesh, hence we expect to find a periodic image of our \MLWF{} in a supercell which is 2 times larger than the unit cell along each direction. This is shown in \Fig{fig1.3}, where the $3\tinysup{rd}$ has been plotted using both the \xcrysden{} program and the \vesta{} program. \end{enumerate} \begin{figure}[h!] diff --git a/doc/solution_booklet/Example11.tex b/doc/solution_booklet/Example11.tex index bbe825471..b6ffdc2cd 100644 --- a/doc/solution_booklet/Example11.tex +++ b/doc/solution_booklet/Example11.tex @@ -20,7 +20,7 @@ \subsection*{Valence States} also that the memory requirement for the minimisation of the spread is very low as the MLWFs are defined by just the $4\times4$ unitary matrices $U(\mathbf{k})$.} -Below a snipper from the {\tt silicon.wout} output file +Below a snippet from the {\tt silicon.wout} output file \begin{tcolorbox}[sharp corners,boxrule=0.5pt] {\small \begin{verbatim} @@ -193,7 +193,7 @@ \subsection*{Further ideas} \item {\it Compute four MLWFs spanning the low-lying conduction states.} - The \MLWFs{} spannign the 4 low-lying conduction states are shown in \Fig{fig11.5}. The initial projections were 4 $sp3$ on the Si atom at (0,0,0). + The \MLWFs{} spanning the 4 low-lying conduction states are shown in \Fig{fig11.5}. The initial projections were 4 $sp3$ on the Si atom at (0,0,0). \begin{figure}[h!] \centering \subfloat[1]{\includegraphics[width=0.25\columnwidth,trim={0pt 0pt 0pt 0pt},clip]{figure/example11/silicon_conduction_1.png}} diff --git a/doc/solution_booklet/Example12.tex b/doc/solution_booklet/Example12.tex index 27d22191f..ffe0f6da8 100644 --- a/doc/solution_booklet/Example12.tex +++ b/doc/solution_booklet/Example12.tex @@ -114,9 +114,9 @@ \subsection*{Valence + Conduction States} \subfloat[Valence MLWF 7]{ \includegraphics[width=0.3\columnwidth,trim={350pt 100pt 600pt 150pt},clip]{figure/example12/benzene_v+c_7.png}} \centering -\subfloat[Valence MLWF 13]{ +\subfloat[Conduction MLWF 13]{ \includegraphics[width=0.3\columnwidth,trim={350pt 100pt 600pt 150pt},clip]{figure/example12/benzene_v+c_13.png}} -\caption{MLWFs 1, 3 and 7 with Vesta from {\tt cube} format.}\label{fig12.3} +\caption{MLWFs 1, 3 and 13 with Vesta from {\tt cube} format.}\label{fig12.3} \end{figure} diff --git a/doc/solution_booklet/Example15.tex b/doc/solution_booklet/Example15.tex index cd1e16954..75c0a9d2d 100644 --- a/doc/solution_booklet/Example15.tex +++ b/doc/solution_booklet/Example15.tex @@ -1,2 +1,2 @@ -\section{: CNT---} +\section{(5,0) Carbon Nanotube --- Transport properties} \label{sec15:CNT} diff --git a/doc/solution_booklet/Example16.tex b/doc/solution_booklet/Example16.tex index d5ed287cb..727ef6cc4 100644 --- a/doc/solution_booklet/Example16.tex +++ b/doc/solution_booklet/Example16.tex @@ -15,7 +15,7 @@ \section{Silicon --- Boltzmann transport} \begin{itemize} \item[1-5] For this example we are only going to show the solutions from point 6 onwards, as the first 5 steps are the usual steps to obtain MLWFs. \item[6] {\it Run {\tt postw90} to calculate the transport coefficients.} - \item {\it Inspect the output file {\tt Si.wpout}. Check if no warnings are issued. Note that if no special flags are passed to {\sc BoltzWann}, it assumes that the ab-initio calculation did not include magnetization effects, and thus it sets to 2 the number of electrons per state.} + \item {\it Inspect the output file {\tt Si.wpout}. Check if no warnings are issued. Note that if no special flags are passed to {\sc BoltzWann}, it assumes that the {\it ab initio} calculation did not include magnetization effects, and thus it sets to 2 the number of electrons per state.} Below the section in the {\tt Si.wpout} relative to the Boltzmann transport, where it reports the number of electrons per state and the relaxation time in fs. \end{itemize} @@ -82,7 +82,7 @@ \subsection*{Further ideas} \item {\it Change the {\tt Si.win} input file so that it calculates the transport coefficients for temperatures from $300$ to $700$ K, with steps of $200$ K. Rerun {\tt postw90} and verify that the increase in execution time -is neglibile (in fact, most of the time is spent to interpolate the band structure on the k mesh). +is negligible (in fact, most of the time is spent to interpolate the band structure on the k mesh). Plot the Seebeck coefficient for the three temperatures $T = 300$ K, $T = 500$ K and $T = 700$ K. To do this, you have to filter the {\tt Si\_seebeck.dat} to select only those lines where the second column is equal to the required temperature. A possible script to select the $S_{xx}$ component of the @@ -93,7 +93,7 @@ \subsection*{Further ideas} \end{quote}} } -Below is shown the total walltime for the two calculations done with the original set up, \ie{} $T_{min} = T_{max} = 300$ K and $T_{min} = 300$ K, $T_{max} = 700$ K, $\Delta T = 200$ K. +Below is shown the total wall-time for the two calculations done with the original set up, \ie{} $T_{min} = T_{max} = 300$ K and $T_{min} = 300$ K, $T_{max} = 700$ K, $\Delta T = 200$ K. \begin{tcolorbox}[sharp corners,boxrule=0.5pt] {\small @@ -125,13 +125,13 @@ \subsection*{Further ideas} of $n$. Then, you have to write a small program/script to interpolate the output of {\sc BoltzWann}, that you should have run on a suitable grid of $(\mu,T)$ points.} -ASSUMPTIONS: 1) The addition of a $n-$type dopant does not modify the electronic structure, it only moves the fermi level up; 2) The density of states is temperature-independent. $\mu(T)$ is a decreasing monotonic function of $T$. +ASSUMPTIONS: 1) The addition of a $n-$type dopant does not modify the electronic structure, it only moves the Fermi level up; 2) The density of states is temperature-independent. $\mu(T)$ is a decreasing monotonic function of $T$. To obtain a $\mu(T)$ in a consistent way we use the above assumptions and the following equation: \begin{equation} N_c + N_v = \int_{-\infty}^{+\infty}\! \mathrm{d}\varepsilon \, g(\varepsilon,T=0)\,f(\varepsilon,\mu(T)),\label{eq16.1} \end{equation} -where $N_v=8$, number of valence electrons per unit cell when no dopants are considered, $N_c= nV_{cell}$ is the number of cariers per unit cell ($V_{cell}$ is the volume of the unit cell in cm$^{-3}$). $g(\varepsilon,T=0)$ is the density of states at $T=0$K and by assumption it does not change with $T$. Finally, $f(\varepsilon,\mu(T))$ is the Fermi-Dirac distribution as a function of $\varepsilon$ and $T$ +where $N_v=8$, number of valence electrons per unit cell when no dopants are considered, $N_c= nV_{cell}$ is the number of carriers per unit cell ($V_{cell}$ is the volume of the unit cell in cm$^{-3}$). $g(\varepsilon,T=0)$ is the density of states at $T=0$K and by assumption it does not change with $T$. Finally, $f(\varepsilon,\mu(T))$ is the Fermi-Dirac distribution as a function of $\varepsilon$ and $T$ \begin{equation} f(\varepsilon,\mu(T)) = \frac{1}{1 + \exp[\frac{\varepsilon - \mu(T)}{\kappa_B T}]} \end{equation} diff --git a/doc/solution_booklet/Example17.tex b/doc/solution_booklet/Example17.tex index 97dafce8e..f6ce0fd4e 100644 --- a/doc/solution_booklet/Example17.tex +++ b/doc/solution_booklet/Example17.tex @@ -2,7 +2,7 @@ \section{Iron --- Spin-orbit-coupled bands and Fermi-surface contours} \label{sec17:IronSO} \begin{itemize} - \item Outiline: {\it Plot the spin-orbit-coupled bands of ferromagnetic bcc Fe. Plot the Fermi-surface contours on a plane in the Brillouin zone.} + \item Outline: {\it Plot the spin-orbit-coupled bands of ferromagnetic bcc Fe. Plot the Fermi-surface contours on a plane in the Brillouin zone.} \end{itemize} \begin{figure}[h!] @@ -59,7 +59,7 @@ \section{Iron --- Spin-orbit-coupled bands and Fermi-surface contours} \begin{figure}[h!] \centering \includegraphics[width=0.6\columnwidth]{figure/example17/Fe_bandstructure.pdf} - \caption{Wannier90 interpolated bands of Fe computed from a DFT calculation with spin-orbit interaction. Colorscheme shows the expectation value $\braket{\hat{S}_z}$ in units of $\hbar/2$.}\label{fig17.1} + \caption{\Wannier{} interpolated bands of Fe computed from a DFT calculation with spin-orbit interaction. Colour-scheme shows the expectation value $\braket{\hat{S}_z}$ in units of $\hbar/2$.}\label{fig17.1} \end{figure} \item[]{\it Next we plot the Fermi-surface contours on the (010) plane $k_y = 0$, using the {\tt kslice} module.} diff --git a/doc/solution_booklet/Example18.tex b/doc/solution_booklet/Example18.tex index 651e81620..96eb7885a 100644 --- a/doc/solution_booklet/Example18.tex +++ b/doc/solution_booklet/Example18.tex @@ -44,22 +44,22 @@ \subsection*{Berry curvature plots} \end{figure} \begin{itemize} - \item {\it Combine the plot of the Fermi lines on the $k_y$ plane with a heatmap plot of (minus) the Berry curvature} + \item {\it Combine the plot of the Fermi lines on the $k_y$ plane with a heat-map plot of (minus) the Berry curvature} - The plot of the Fermi lines with a colormap of $-\Omega_z(k_x,0,k_z)$ is shown in \Fig{fig18.2}. + The plot of the Fermi lines with a colour-map of $-\Omega_z(k_x,0,k_z)$ is shown in \Fig{fig18.2}. \end{itemize} \begin{figure}[b!] \centering \includegraphics[width=0.5\columnwidth]{figure/example18/Fe_Fermi_surface+Berry_phase.png} -\caption{(Color online) Calculated total Berry curvature $−\Omega_z(\bfk)$ in the plane $k_y=0$ (note log scale). Intersections of the Fermi surface +\caption{(Colour online) Calculated total Berry curvature $-\Omega_z(\bfk)$ in the plane $k_y=0$ (note log scale). Intersections of the Fermi surface with this plane are shown.}\label{fig18.3} \end{figure} \subsection*{Anomalous Hall conductivity} \begin{itemize} - \item {\it AHC converges rather slowly with k-point sampling, and a 25 × 25 × 25 does not yield a well-converged value. + \item {\it AHC converges rather slowly with k-point sampling, and a $25 \times 25 \times 25$ does not yield a well-converged value. Compare the converged AHC value with those obtained in Refs.~\onlinecite{PhysRevB74} and \onlinecite{PhysRevLett92}.} The {\it x,y,z}-components of the AHC for a $25\times25\times25$ BZ mesh are shown in the snippet below. The converged result reported in Refs.~\onlinecite{PhysRevB74} and \onlinecite{PhysRevLett92} for the \textit{z}-component is 756.76 ($(\Omega \mathrm{cm})^{-1}$). Hence, a $25\times25\times25$ BZ mesh clearly gives a very inaccurate value ($\sim 36.4\%$ error). Even with adaptive refinement the error is still very large ($\sim 31.7\%$). It is worth to note that the adaptive refinement slightly breaks the symmetry and gives non-zero values for the \textit{x}-component and \textit{y}-component, although these are opposite in sign. @@ -107,7 +107,7 @@ \subsection*{Anomalous Hall conductivity} } \end{tcolorbox} -Since these are quite demanding calculations, we only report the value of the AHC for a $125\times125\times125$ BZ mesh with a $5\times5\times5$ adaptive refinement grid (see snippet below). The value for the \textit{z}-component is 729.8276 $(\Omega \mathrm{cm})^{-1}$, which is in much closer agreement with the converged result from Refs.~\onlinecite{PhysRevB74} and \onlinecite{PhysRevLett92}. Also, the magnituted of \textit{x,y}-component is greatly reduced as expected. +Since these are quite demanding calculations, we only report the value of the AHC for a $125\times125\times125$ BZ mesh with a $5\times5\times5$ adaptive refinement grid (see snippet below). The value for the \textit{z}-component is 729.8276 $(\Omega \mathrm{cm})^{-1}$, which is in much closer agreement with the converged result from Refs.~\onlinecite{PhysRevB74} and \onlinecite{PhysRevLett92}. Also, the magnitude of \textit{x,y}-component is greatly reduced as expected. \begin{tcolorbox}[title={$125\times125\times125$ BZ mesh with a $5\times5\times5$ adaptive refinement grid}] {\small @@ -169,9 +169,9 @@ \subsection*{Optical conductivity} \end{equation} \item {\it -The dc AHC calculated earlier corresponds to $\sigma_{xy}$ in the limit $\omega \rightarrow 0$. At finite frequency $\sigma_{xy} = -\sigma_{yx}$ acquires -an imaginary part which describes magnetic circular dichoism (MCD). -Compute the complex optical conductivy for $\hbar\omega$ up to $7$ eV +The DC AHC calculated earlier corresponds to $\sigma_{xy}$ in the limit $\omega \rightarrow 0$. At finite frequency $\sigma_{xy} = -\sigma_{yx}$ acquires +an imaginary part which describes magnetic circular dichroism (MCD). +Compute the complex optical conductivity for $\hbar\omega$ up to $7$ eV } The plot for the ac AHC is shown in \Fig{fig18.4}. @@ -184,7 +184,7 @@ \subsection*{Optical conductivity} \end{figure} \begin{itemize} - \item {\it Comapare the $\omega \rightarrow 0$ limit of $\sigma_{xy}$ with the result obtained earlier by integrating the Berry curvature.} + \item {\it Compare the $\omega \rightarrow 0$ limit of $\sigma_{xy}$ with the result obtained earlier by integrating the Berry curvature.} The result obtained by integrating the Berry curvature is 729.83 $(\Omega \mathrm{cm})^{-1}$ and the $\omega \rightarrow 0$ limit of the complex optical conductivity is $669.37$ $(\Omega \mathrm{cm})^{-1}$. @@ -196,14 +196,14 @@ \subsection*{Optical conductivity} \begin{figure}[t!] \centering \includegraphics[width=0.7\columnwidth]{figure/example18/Fe_MCD_xy_125_sp3d2_projections.pdf} -\caption{The magnetic circular dicrhoism from interpolation of the Kubo-Greenwood formula.} +\caption{The magnetic circular dichroism from interpolation of the Kubo-Greenwood formula.} \label{fig18.5} \end{figure} \clearpage \subsection*{Further ideas} \begin{itemize} \item {\it Recompute the AHC and optical spectra of bcc Fe using projected s, p, and d-type Wannier -functions instead of the hybridrized MLWFs (see Example 8), and compare the results.} +functions instead of the hybridrised MLWFs (see Example 8), and compare the results.} First we have to modify the projection block in the input file {\tt Fe.win} as did in Ex.~\ref{sec8:Iron} diff --git a/doc/solution_booklet/Example20.tex b/doc/solution_booklet/Example20.tex index a3241774d..29d78b7df 100644 --- a/doc/solution_booklet/Example20.tex +++ b/doc/solution_booklet/Example20.tex @@ -17,7 +17,7 @@ \section{Disentanglement restricted inside spherical regions of \textit{k}-space \item [1-5] These are the usual steps to generate MLWFs and are not reported here. \item {\it Inspect the output file {\tt LaVO3.wout}. In the initial summary, you will see that the disentanglement was -performed only within one sphere of radius 0.2 arount the point {\tt A = (0.5, 0.5, 0.5)} in reciprocal space:} +performed only within one sphere of radius 0.2 around the point {\tt A = (0.5, 0.5, 0.5)} in reciprocal space:} {\small \begin{tcolorbox}[sharp corners,boxrule=0.5pt] @@ -34,9 +34,9 @@ \section{Disentanglement restricted inside spherical regions of \textit{k}-space \end{tcolorbox} } -\item {\it Compare the band structure that Wannier90 produced with the one obtained using Quantum ESPRESSO.} +\item {\it Compare the band structure that \Wannier{} produced with the one obtained using Quantum ESPRESSO.} -To obtain the band structure from the Quantum ESPRESSO calculation we can use the {\tt bands.x} program available at \url{http://www.tcm.phy.cam.ac.uk/~jry20/bands.html}, see minitutorial at the end of Ex.~\ref{sec6:copper}. Here, we only report the {\tt .inp} file used to generate the $k$-point mesh for the non-scf calculation +To obtain the band structure from the Quantum ESPRESSO calculation we can use the {\tt bands.x} program available at \url{http://www.tcm.phy.cam.ac.uk/~jry20/bands.html}, see mini-tutorial at the end of Ex.~\ref{sec6:copper}. Here, we only report the {\tt .inp} file used to generate the $k$-point mesh for the non-scf calculation {\small \begin{tcolorbox}[title=bands.x input file LaVO3.inp,sharp corners,boxrule=0.5pt] \begin{verbatim} @@ -69,7 +69,7 @@ \subsection*{Further ideas} \begin{itemize} \item {\it Try to obtain the Wannier functions using the standard disentanglement procedure \dots} - Plots of the band structure of LaVO$_3$ with full disentanglement and no disentanglement are shown in Fig.~(\ref{fig20.2}). These are plotted against the quantum ESPRESSO band structure (solid black lines) and the Wannier90-interpolated one with disentanglement performed only within a sphere centred in A (red dots). We see that the other two methods diverge from the DFT calculation in region of $k$-space where the bands of interest are not entangled with other unwanted bands. For example, in the zone between $\Gamma$ and M and Z and A the interpolated bands with full disentanglement and no disentanglement diverge substantially from the DFT calculation. + Plots of the band structure of LaVO$_3$ with full disentanglement and no disentanglement are shown in Fig.~(\ref{fig20.2}). These are plotted against the quantum ESPRESSO band structure (solid black lines) and the \Wannier{}-interpolated one with disentanglement performed only within a sphere centred in A (red dots). We see that the other two methods diverge from the DFT calculation in region of $k$-space where the bands of interest are not entangled with other unwanted bands. For example, in the zone between $\Gamma$ and M and Z and A the interpolated bands with full disentanglement and no disentanglement diverge substantially from the DFT calculation. \item {\it In order to illustrate all possible cases, it is instructive to apply this method to SrMnO$_3$ \dots} @@ -81,19 +81,19 @@ \subsection*{Further ideas} \centering \subfloat[Full BS]{\includegraphics[width=0.7\columnwidth]{figure/example20/LaVO3_full_bandstructure.pdf}}\\ \subfloat[BS around Fermi energy]{\includegraphics[width=0.7\columnwidth]{figure/example20/LaVO3_bandstructure.pdf}} -\caption{Top panel: full band structure of epitaxially-strained (tetragonal) LaVO$_3$ along the $\Gamma$-M-X-$\Gamma$-Z-A-R-X from DFT calculation (solid black) and interpolation from Wannier90 (red dots). Bottom panel: magnification around Fermi energy $16.6049$ (dashed line). The disentanglement was performed only for $k$-points within a sphere of radius 0.2 $\si{\angstrom}^{-1}$ centered in A.} +\caption{Top panel: full band structure of epitaxially-strained (tetragonal) LaVO$_3$ along the $\Gamma$-M-X-$\Gamma$-Z-A-R-X from DFT calculation (solid black) and interpolation from \Wannier{} (red dots). Bottom panel: magnification around Fermi energy $16.6049$ (dashed line). The disentanglement was performed only for $k$-points within a sphere of radius 0.2 $\si{\angstrom}^{-1}$ centred in A.} \label{fig20.1} \end{figure} \begin{figure}[h!] \centering \includegraphics[width=0.7\columnwidth]{figure/example20/LaVO3_bandstructure_all.pdf} -\caption{Comparison of interpolated band structure of epitaxially-strained (tetragonal) LaVO$_3$ with disentanglement on a sphere of radius 0.2 $\si{\angstrom}^{-1}$ centered in A (red dots), full disentanglement (blue dots) and no disentanglement (green dots). Fermy energy is shown with a dashed line.}\label{fig20.2} +\caption{Comparison of interpolated band structure of epitaxially-strained (tetragonal) LaVO$_3$ with disentanglement on a sphere of radius 0.2 $\si{\angstrom}^{-1}$ centred in A (red dots), full disentanglement (blue dots) and no disentanglement (green dots). Fermi energy is shown with a dashed line.}\label{fig20.2} \end{figure} \begin{figure}[h!] \centering \includegraphics[width=0.7\columnwidth]{figure/example20/SrMnO3_allbands.pdf} -\caption{Wannier90-interpolated bands of SrMnO$_3$. From only $t_{2g}$ states (solid green cones), from only $e_g$ states (solid blue circles), or all Mn-3d-derived states ($t_{2g} + e_g$) (empty red circles).} +\caption{\Wannier{}-interpolated bands of SrMnO$_3$. From only $t_{2g}$ states (solid green cones), from only $e_g$ states (solid blue circles), or all Mn-3d-derived states ($t_{2g} + e_g$) (empty red circles).} \label{fig20.4} \end{figure} diff --git a/doc/solution_booklet/Example21.tex b/doc/solution_booklet/Example21.tex index 5993ec903..4a5d944c7 100644 --- a/doc/solution_booklet/Example21.tex +++ b/doc/solution_booklet/Example21.tex @@ -163,7 +163,7 @@ \subsection*{One $s$-like and three $p$-like Wannier functions centred at Ga} \subsection*{One $s$-like and three $p$-like Wannier functions centred at As} -The the site-symmetry group for the As anion centred at $(0.25,0.25,0.25)$ is ${-}43m$ as well and we can perform the same analysis done for the Ga cation. Contrary to the Ga case, for the As anion it is possible to wannierise the bottom band from one $s$-like orbital centred at $(0.25,0.25,0.25)$ and the top three bands from three $p$-like orbitals centred at $(0.25,0.25,0.25)$ (see \Fig{fig21.5}). +The site-symmetry group for the As anion centred at $(0.25,0.25,0.25)$ is ${-}43m$ as well and we can perform the same analysis done for the Ga cation. Contrary to the Ga case, for the As anion it is possible to wannierise the bottom band from one $s$-like orbital centred at $(0.25,0.25,0.25)$ and the top three bands from three $p$-like orbitals centred at $(0.25,0.25,0.25)$ (see \Fig{fig21.5}). \begin{itemize} \item[1-5] {\it Compute the symmetry-adapted MLWFs.} @@ -203,7 +203,7 @@ \subsection*{One $s$-like and three $p$-like Wannier functions centred at As} \subfloat[$s$-like orbital on As]{\includegraphics[width=0.7\columnwidth]{figure/example21/GaAs_BS_As_s_DFT.pdf}}\\ \centering \subfloat[3 $p$-like orbitals on As]{\includegraphics[width=0.7\columnwidth]{figure/example21/GaAs_BS_As_p_DFT.pdf}} - \caption{Interpolated Wannier90 bands of GaAs starting from a) 1 $s$-like centred on the Arsenic anion and b) three $p$-like orbitals centred on the Arsenic anion, respectively.} + \caption{Interpolated \Wannier{} bands of GaAs starting from a) 1 $s$-like centred on the Arsenic anion and b) three $p$-like orbitals centred on the Arsenic anion, respectively.} \label{fig21.5} \end{figure} diff --git a/doc/solution_booklet/Example29.tex b/doc/solution_booklet/Example29.tex new file mode 100644 index 000000000..a72fce72a --- /dev/null +++ b/doc/solution_booklet/Example29.tex @@ -0,0 +1,181 @@ +\section{Platinum---Spin Hall conductivity} +\label{sec29:PtSHC} + +\begin{itemize} + \item Outline: {\it Calculate spin Hall conductivity (SHC) and + plot Berry curvature-like term + of fcc Pt considering spin-orbit coupling. + To gain a better understanding of this example, + it is suggested to read Ref.~\onlinecite{qiao-prb2018} for a detailed + description of the theory and Ch.~12.5 of the User Guide.} +\end{itemize} + +\begin{itemize} + \item[1-6] {\it Compute the MLWFs, spin Hall conductivity and + {\tt kpath}, {\tt kslice} plots.} +\end{itemize} + +\subsection*{Spin Hall conductivity} + +\begin{itemize} + \item {\it SHC converges rather slowly with k-point sampling, and a $25 \times 25 \times 25$ kmesh does not yield a well-converged value. + To get a converged SHC value, increase the density of kmesh and + then compare the converged result with those obtained in + Refs.~\onlinecite{qiao-prb2018} and \onlinecite{guo-prl2008}.} + + The file {\tt Pt-shc-fermiscan.dat} contains the calculated SHC. + The SHC for a $25\times25\times25$ kmesh are shown in the snippet below. + +\begin{tcolorbox}[title=$25\times25\times25$ kmesh,sharp corners,boxrule=0.5pt] +{\small +\begin{verbatim} +#No. Fermi energy(eV) SHC((hbar/e)*S/cm) + 1 6.000000 0.00000000E+00 +... + 120 17.900000 0.17230482E+04 + 121 18.000000 0.17054542E+04 +... + 201 26.000000 0.22665760E+03 +\end{verbatim} +} +\end{tcolorbox} + +The calculated Fermi energy obtained from {\tt Quantum ESPRESSO} is $17.9919$ eV. +It may vary among different calculations due to the differences between versions of {\tt Quantum ESPRESSO} or compilers, +and these may lead to deviations from the following results. +However, the difference should be acceptable and the calculated SHC should be essentially the same. + +The SHC at the Fermi energy is 1705 $(\hbar/e)\mathrm{S/cm}$. +The converged results reported in Refs.~\onlinecite{qiao-prb2018} +and \onlinecite{guo-prl2008} are around 2200 $(\hbar/e)\mathrm{S/cm}$. +Hence, a $25\times25\times25$ kmesh clearly gives an inaccurate value ($\sim 22.5\%$ error). + +Since these are quite demanding calculations, we only report the +value of the SHC for a $100\times100\times100$ kmesh (see snippet below). +The value for the SHC at Fermi energy is 2207 $(\hbar/e)\mathrm{S/cm}$, which is +in much closer agreement with the converged result from +Refs.~\onlinecite{qiao-prb2018} and \onlinecite{guo-prl2008}. + +\begin{tcolorbox}[title=$100\times100\times100$ kmesh,sharp corners,boxrule=0.5pt] +{\small +\begin{verbatim} +#No. Fermi energy(eV) SHC((hbar/e)*S/cm) + 1 6.000000 0.00000000E+00 +... + 120 17.900000 0.21899191E+04 + 121 18.000000 0.22066678E+04 +... + 201 26.000000 0.24919920E+03 +\end{verbatim} +} +\end{tcolorbox} + +\item To complete the previous discussions, we also +compare the Fermi energy scan plots of the two calculations as +shown in the \Fig{fig29.3}. +\begin{figure}[!htb] +\centering +\includegraphics[width=.8\columnwidth]{figure/example29/pt_shc_kmesh.pdf} +\caption{Fermi energy scan plots for calculations + with $25\times25\times25$ kmesh and $100\times100\times100$ kmesh.} +\label{fig29.3} +\end{figure} + +\item The {\tt seedname.wpout} will print the percentage of $k$-points which +have been calculated at the moment, as well as the corresponding calculation time, as +shown in the following snippet. + +\begin{tcolorbox}[title=Pt.wpout,sharp corners,boxrule=0.5pt] +{\small +\begin{verbatim} + Properties calculated in module b e r r y + ------------------------------------------ + + * Spin Hall Conductivity + + Fermi energy scan + + Calculation started + ------------------------------- + k-points wall diff + calculated time time + ---------- ---- ---- + 0% 0.0 0.0 + 10% 22.7 22.7 + 20% 36.5 13.8 + 30% 50.4 14.0 + 40% 64.4 14.0 + 50% 78.4 14.0 + 60% 92.5 14.1 + 70% 106.5 14.0 + 80% 120.4 13.9 + 90% 134.2 13.8 + 100% 147.9 13.7 + + + Interpolation grid: 25 25 25 + + Using adaptive smearing + adptive smearing prefactor 1.414 + adptive smearing max width 1.000 eV + +\end{verbatim} +} +\end{tcolorbox} +This might be helpful as you can roughly +estimate the total computational time +of your calculation, or it might give credence to the code that it is actually functioning :). +Note this report is merely based on the ``root'' computation node. It is accurate if the {\tt postw90} is run in serial, or the load on each node is balanced if running in parallel. However, the estimation is rough if loads are not balanced among nodes. This may happen if the performance of nodes in your cluster are not identical, or adaptive kmesh refinements are triggered so some nodes may compute much more $k$-points than others. +Besides, if you are careful enough, you may find the diff time of 10\% is much larger than later ones. This +is caused by some done-once-and-for-all computations carried out at the beginning, thus +later computations are much faster. +\end{itemize} + +%\clearpage +\subsection*{Berry curvature-like term plots} +\begin{itemize} + \item {\it The band-projected Berry curvature-like term $\Omega_{n,\alpha\beta}^{\text{spin} \gamma}({\bm k})$ + is defined as Eq.~(12.22) in the User Guide.} + {\it Plot the band structure of Pt and color it + by the magnitude of its band-projected Berry curvature-like term $\Omega_{n,xy}^{\text{spin}z}(\bm k)$, + and plot the k-resolved Berry curvature-like term $\Omega_{xy}^{\text{spin}z}(\bm k)$ along the + same path in the BZ. } + + With Fermi energy set as 17.9919 eV we obtain the energy bands colored by the + $\Omega_{n,\alpha\beta}^{\text{spin} \gamma}({\bm k})$ + and the $k$-resolved Berry curvature-like term + $\Omega_{xy}^{\text{spin}z}(\bm k)$ along high-symmetry lines + as shown in \Fig{fig29.1}, which contains two plots calculated with + different fixed smearing width. +\end{itemize} + +\begin{figure}[htb!] + \centering + \subfloat[With fixed smearing width of 1 eV]{\includegraphics[width=0.45\columnwidth]{figure/example29/Pt-bands+shc_1.pdf}}\qquad + \subfloat[With fixed smearing width of 0.05 eV]{\includegraphics[width=0.45\columnwidth]{figure/example29/Pt-bands+shc_0_05.pdf}} + \caption{Top panels: Band structure of Pt along symmetry lines W-L-$\Gamma$-X-W-$\Gamma$, colored by + the $\Omega_{n,xy}^{\text{spin}z}({\bm k})$. + Bottom panels: $k$-resolved Berry curvature-like term $\Omega_{xy}^{\text{spin}z}(\bm k)$ along the symmetry lines.} + \label{fig29.1} +\end{figure} +%\clearpage + +\begin{itemize} + \item {\it Combine the plot of the Fermi lines on the $(k_x,k_y)$ plane with a heatmap plot of the Berry curvature-like term of spin Hall conductivity.} + + The plots of the Fermi lines with a heatmap of $\Omega_{xy}^{\text{spin}z}(k_x,k_y,0)$ are shown in \Fig{fig29.2}. +\end{itemize} + +\begin{figure}[htb!] + \centering + \subfloat[With fixed smearing width of 1 eV]{\includegraphics[width=0.45\columnwidth]{figure/example29/Pt-kslice-shc_1.pdf}}\qquad + \subfloat[With fixed smearing width of 0.05 eV]{\includegraphics[width=0.45\columnwidth]{figure/example29/Pt-kslice-shc_0_05.pdf}} + \caption{Calculated $k$-resolved Berry curvature-like term + $\Omega_{xy}^{\text{spin}z}(\bm k)$ in the plane $k_z=0$ + (note the magnitude of $\Omega_{xy}^{\text{spin}z}(\bm k)$ is in log scale). + Intersections of the Fermi surface + with this plane are shown as black lines.} + \label{fig29.2} +\end{figure} + + diff --git a/doc/solution_booklet/Example30.tex b/doc/solution_booklet/Example30.tex new file mode 100644 index 000000000..a6955d307 --- /dev/null +++ b/doc/solution_booklet/Example30.tex @@ -0,0 +1,69 @@ +\section{Gallium Arsenide---Frequency-dependent spin Hall conductivity} +\label{sec30:GaAsSHC} + +\begin{itemize} + \item Outline: {\it Calculate the alternating current (ac) spin Hall conductivity + of gallium arsenide considering spin-orbit coupling. + To gain a better understanding of this example, + it is suggested to read Ref.~\onlinecite{qiao-prb2018} for a detailed + description of the theory and Ch.~12.5 of the User Guide.} +\end{itemize} + +\begin{itemize} + \item[1-6] {\it Compute the MLWFs and compute the ac spin Hall conductivity.} +\end{itemize} + +\subsection*{ac spin Hall conductivity} + +\begin{itemize} + \item {\it The ac SHC of GaAs converges rather slowly with $k$-point sampling, and a $100 \times 100 \times 100$ kmesh does not yield a well-converged value. + To get a converged SHC value, increase the density of kmesh and then compare the converged result with those obtained in Refs.~\onlinecite{qiao-prb2018}.} + + The file {\tt GaAs-shc-freqscan.dat} contains the calculated ac SHC. + The snippet below shows a calculated result with + $100\times100\times100$ kmesh, + a fixed smearing width of 0.05~eV and no scissors shift applied. + +\begin{tcolorbox}[title=$100\times100\times100$ kmesh,sharp corners,boxrule=0.5pt] +{\small +\begin{verbatim} +#No. Frequency(eV) Re(sigma)((hbar/e)*S/cm) Im(sigma)((hbar/e)*S/cm) + 1 0.000000 -0.68114601E+00 0.00000000E+00 +... + 801 8.000000 -0.39471936E+01 -0.29928198E+02 +\end{verbatim} +} +\end{tcolorbox} + +The ac SHC is plotted as \Fig{fig30.1}. +\begin{figure}[htb!] +\centering +\includegraphics[width=.8\columnwidth]{figure/example30/gaas_freqscan_100kpt.pdf} +\caption{Frequency scan plot for GaAs ac SHC, using + a low kmesh of $100\times100\times100$.} +\label{fig30.1} +\end{figure} + +\item If further increasing the density of kmesh to +$250\times250\times250$, and using the adaptive smearing, +a nice converged plot could be produced as \Fig{fig30.2}. +Note that by using keywords \smallskip {\tt + \begin{quote} + shc\_bandshift = true + + shc\_bandshift\_firstband = 9 + + shc\_bandshift\_energyshift = 1.117 +\end{quote} } +a scissors shift of 1.117~eV is applied. +\Fig{fig30.2} can be viewed as \Fig{fig30.1} translated by +$\sim1$~eV along the horizontal axis. +\begin{figure}[!htb] +\centering +\includegraphics[width=0.8\columnwidth]{figure/example30/gaas_freqscan.pdf} +\caption{Frequency scan plots for GaAs ac SHC, using + a dense kmesh of $250\times250\times250$. +Two kinds of smearing are compared.} +\label{fig30.2} +\end{figure} +\end{itemize} \ No newline at end of file diff --git a/doc/solution_booklet/Example6.tex b/doc/solution_booklet/Example6.tex index 6bdd807ae..3aec902f5 100644 --- a/doc/solution_booklet/Example6.tex +++ b/doc/solution_booklet/Example6.tex @@ -95,9 +95,9 @@ \section{Copper --- Fermi surface} } This will read data from {\tt copper.inp} and write kpoints into {\tt copper\_band.kpt}. - {\bf WARNING}: if you already have a {\tt coppper\_band.kpt} file from a previous Wannier90 calculation, running the above command will overwrite it. + {\bf WARNING}: if you already have a {\tt copper\_band.kpt} file from a previous Wannier90 calculation, running the above command will overwrite it. - Now you need to calculate a non-scf or bands calculation with Quantum ESPRESSO on the k-points given in {\tt coppper\_band.kpt}. To do so, copy the {\tt copper.nscf} to {\tt copper.bands} and modify it accordingly. Run a non-scf calculation + Now you need to calculate a non-scf or bands calculation with Quantum ESPRESSO on the k-points given in {\tt copper\_band.kpt}. To do so, copy the {\tt copper.nscf} to {\tt copper.bands} and modify it accordingly. Run a non-scf calculation {\tt \begin{quote} \$ > pw.x < copper.bands > copper.pwscf diff --git a/doc/solution_booklet/Example8.tex b/doc/solution_booklet/Example8.tex index 8f8dd866e..307638007 100644 --- a/doc/solution_booklet/Example8.tex +++ b/doc/solution_booklet/Example8.tex @@ -13,7 +13,7 @@ \section{Iron --- Spin-polarized WFs, DOS, projected WFs versus \MLWFs} \end{figure} \begin{enumerate} - \item[1-5] {\it Converged values for the total spread functional and its components for both spin chanels are shown in Tab.~\ref{tab8.1}.} + \item[1-5] {\it Converged values for the total spread functional and its components for both spin channels are shown in Tab.~\ref{tab8.1}.} The final state for spin-up MLWFs is \begin{tcolorbox}[sharp corners,boxrule=0.5pt] {\small @@ -62,7 +62,7 @@ \section{Iron --- Spin-polarized WFs, DOS, projected WFs versus \MLWFs} \end{verbatim} } \end{tcolorbox} - As it is clear from the output file snippets above, the $s,p$ and $d$ orbitals hybridize to give rise to two groups of functions for both spin chanels. A first group made of 6 MLWFs coming from the hybridation of $sp^3$ and $d_{e_g}$ MLWFs, with a total spread of 1.089(1.103)\angsqd{} for spin-up(down). A second group made of 3 MLWFs with a $d_{t_{2g}}$ character, with a total spread of 0.432(0.4112)\angsqd{} for spin-up(down). Two sample MLWFs, one for each group, are shown in \Fig{fig8.3}. + As it is clear from the output file snippets above, the $s,p$ and $d$ orbitals hybridize to give rise to two groups of functions for both spin channels. A first group made of 6 MLWFs coming from the hybridisation of $sp^3$ and $d_{e_g}$ MLWFs, with a total spread of 1.089(1.103)\angsqd{} for spin-up(down). A second group made of 3 MLWFs with a $d_{t_{2g}}$ character, with a total spread of 0.432(0.4112)\angsqd{} for spin-up(down). Two sample MLWFs, one for each group, are shown in \Fig{fig8.3}. \end{enumerate} \begin{figure}[h!] @@ -98,7 +98,7 @@ \subsection*{Density of states} \begin{itemize} \item {\it Check the convergence by repeating the DOS calculations with more k-points.} - Plots of the DOS calculated with different k-point mesh densities for the spin-down chanel are shown in \Fig{fig8.2}-(a). In \Fig{fig8.2}-(b)-(c) and (d) we show the convergence of the DOS for the spin-down chanel, spin-up chanel and both spin chanels respectively. The convergence is assessed by looking at the number of states $N$ computed by integrating the DOS up to the Fermi level using the formula + Plots of the DOS calculated with different k-point mesh densities for the spin-down channel are shown in \Fig{fig8.2}-(a). In \Fig{fig8.2}-(b)-(c) and (d) we show the convergence of the DOS for the spin-down channel, spin-up channel and both spin channels respectively. The convergence is assessed by looking at the number of states $N$ computed by integrating the DOS up to the Fermi level using the formula \begin{equation} N_{\uparrow/\downarrow} = \int_{-\infty}^{\epsilon_F}\!\! \mathrm{d}\epsilon\,\, f\tinysub{MV}(\epsilon,\uparrow/\downarrow)\, g(\epsilon,\uparrow/\downarrow), \end{equation} diff --git a/doc/solution_booklet/about.tex b/doc/solution_booklet/about.tex index d630bdb2e..627f2bc87 100644 --- a/doc/solution_booklet/about.tex +++ b/doc/solution_booklet/about.tex @@ -1,9 +1,9 @@ \section*{About this booklet} \addcontentsline{toc}{section}{About this booklet} -This solution manual consists of \numexamples{} sections, each containing the solutions, in the form of plots, tabs, and texts, to the corresponding example in the \Wannier{} \version tutorial! For each example, only the outline and key questions from the tutorial are reported here. +This solution manual consists of \numexamples{} sections, each containing the solutions, in the form of plots, tabs, and texts, to the corresponding example in the \Wannier{} \version{} tutorial! For each example, only the outline and key questions from the tutorial are reported here. All of the \Wannier{} input files have been provided. From example 5 onwards, input files for the pwscf interface (\url{http://www. -quantum-espresso.org}) to \Wannier{} have also been provided. You will need a recent working version of the \QE{} package (\texttt{v6.2} and above), to run these examples. In particular, you will need \texttt{pw.x} and \texttt{pw2wannier90.x}, as explained in the \Wannier{} \version tutorial. -Please visit \url{http://www.quantum-espresso.org} to download the package and follow the instruction on the website for installation. Further details on how to run the calculations for each example may be found in the corresponding section of the \Wannier{} \version tutorial. +quantum-espresso.org}) to \Wannier{} have also been provided. You will need a recent working version of the \QE{} package (\texttt{v6.2} and above), to run these examples. In particular, you will need \texttt{pw.x} and \texttt{pw2wannier90.x}, as explained in the \Wannier{} \version{} tutorial. +Please visit \url{http://www.quantum-espresso.org} to download the package and follow the instruction on the website for installation. Further details on how to run the calculations for each example may be found in the corresponding section of the \Wannier{} \version{} tutorial. There are interfaces to a number of other electronic structure codes including: \abinit{} (\url{http://www. abinit.org}), \fleur{} (\url{http://www.flapw.de}), \OpenMX{} (\url{http://www.openmx-square.org/}), \GPAW{} (\url{https://wiki.fysik.dtu.dk/gpaw/}), \VASP{} (\url{http://www.vasp.at}), and \Wien{} (\url{http://www.wien2k.at}). diff --git a/doc/solution_booklet/biblio.bib b/doc/solution_booklet/biblio.bib index 8dce23b44..3f3ab5877 100644 --- a/doc/solution_booklet/biblio.bib +++ b/doc/solution_booklet/biblio.bib @@ -98,4 +98,37 @@ @article{bilbaocrystserver volume = "62", number = "2", pages = "115--128" +} + +@article{qiao-prb2018, + title = {Calculation of intrinsic spin Hall conduc + tivity by Wannier interpolation}, + author = {Qiao, Junfeng and Zhou, Jiaqi and Yuan, + Zhe and Zhao, Weisheng}, + journal = {Phys. Rev. B}, + volume = {98}, + issue = {21}, + pages = {214402}, + numpages = {10}, + year = {2018}, + month = {Dec}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.98.214402}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.9 + 8.214402} +} + +@article{guo-prl2008, + title = {Intrinsic Spin Hall Effect in Platinum: First-Principles Calculations}, + author = {Guo, G. Y. and Murakami, S. and Chen, T.-W. and Nagaosa, N.}, + journal = {Phys. Rev. Lett.}, + volume = {100}, + issue = {9}, + pages = {096401}, + numpages = {4}, + year = {2008}, + month = {Mar}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevLett.100.096401}, + url = {https://link.aps.org/doi/10.1103/PhysRevLett.100.096401} } \ No newline at end of file diff --git a/doc/solution_booklet/figure/example20/LaVO3.png b/doc/solution_booklet/figure/example20/LaVO3.png index 7d92d1107..f3de73fae 100644 Binary files a/doc/solution_booklet/figure/example20/LaVO3.png and b/doc/solution_booklet/figure/example20/LaVO3.png differ diff --git a/doc/solution_booklet/figure/example29/Pt-bands+shc_0_05.pdf b/doc/solution_booklet/figure/example29/Pt-bands+shc_0_05.pdf new file mode 100644 index 000000000..ec324d0a5 Binary files /dev/null and b/doc/solution_booklet/figure/example29/Pt-bands+shc_0_05.pdf differ diff --git a/doc/solution_booklet/figure/example29/Pt-bands+shc_1.pdf b/doc/solution_booklet/figure/example29/Pt-bands+shc_1.pdf new file mode 100644 index 000000000..555d20056 Binary files /dev/null and b/doc/solution_booklet/figure/example29/Pt-bands+shc_1.pdf differ diff --git a/doc/solution_booklet/figure/example29/Pt-kslice-shc_0_05.pdf b/doc/solution_booklet/figure/example29/Pt-kslice-shc_0_05.pdf new file mode 100644 index 000000000..47c1836bd Binary files /dev/null and b/doc/solution_booklet/figure/example29/Pt-kslice-shc_0_05.pdf differ diff --git a/doc/solution_booklet/figure/example29/Pt-kslice-shc_1.pdf b/doc/solution_booklet/figure/example29/Pt-kslice-shc_1.pdf new file mode 100644 index 000000000..fd5a4cac3 Binary files /dev/null and b/doc/solution_booklet/figure/example29/Pt-kslice-shc_1.pdf differ diff --git a/doc/solution_booklet/figure/example29/pt_shc_kmesh.pdf b/doc/solution_booklet/figure/example29/pt_shc_kmesh.pdf new file mode 100644 index 000000000..09e173ba3 Binary files /dev/null and b/doc/solution_booklet/figure/example29/pt_shc_kmesh.pdf differ diff --git a/doc/solution_booklet/figure/example30/gaas_freqscan.pdf b/doc/solution_booklet/figure/example30/gaas_freqscan.pdf new file mode 100644 index 000000000..cbe3eae83 Binary files /dev/null and b/doc/solution_booklet/figure/example30/gaas_freqscan.pdf differ diff --git a/doc/solution_booklet/figure/example30/gaas_freqscan_100kpt.pdf b/doc/solution_booklet/figure/example30/gaas_freqscan_100kpt.pdf new file mode 100644 index 000000000..51be35cf5 Binary files /dev/null and b/doc/solution_booklet/figure/example30/gaas_freqscan_100kpt.pdf differ diff --git a/doc/solution_booklet/newcommands.tex b/doc/solution_booklet/newcommands.tex index ac600d116..24599f26d 100644 --- a/doc/solution_booklet/newcommands.tex +++ b/doc/solution_booklet/newcommands.tex @@ -1,11 +1,11 @@ %%% INFO %%% % -\newcommand{\version}{v3.0.0} +\newcommand{\version}{v3.1.0} \newcommand{\sbtitle}{\Wannier~\version: Solution booklet} \newcommand{\authorname}{Valerio Vitale} %\newcommand{\date}{\today} % Date of the first submission -\newcommand{\numexamples}{$22$} +\newcommand{\numexamples}{$24$} % ABBREVIATIONS \newcommand{\eg}{e.g.} diff --git a/doc/solution_booklet/solution_booklet.tex b/doc/solution_booklet/solution_booklet.tex index 7081a0d08..6801da57d 100644 --- a/doc/solution_booklet/solution_booklet.tex +++ b/doc/solution_booklet/solution_booklet.tex @@ -12,7 +12,7 @@ \title{\sbtitle} \author{\small\authorname} -\date{27th February 2019} +\date{} \begin{document} @@ -51,6 +51,8 @@ \include{Example20} \include{Example21} \include{Example22} +\include{Example29} +\include{Example30} \cleardoublepage diff --git a/doc/tutorial/W_bs.pdf b/doc/tutorial/W_bs.pdf new file mode 100644 index 000000000..055210334 Binary files /dev/null and b/doc/tutorial/W_bs.pdf differ diff --git a/doc/tutorial/W_fit.png b/doc/tutorial/W_fit.png new file mode 100644 index 000000000..1e0de850f Binary files /dev/null and b/doc/tutorial/W_fit.png differ diff --git a/doc/tutorial/tutorial.tex b/doc/tutorial/tutorial.tex index 8442e9b7d..adf7c2175 100644 --- a/doc/tutorial/tutorial.tex +++ b/doc/tutorial/tutorial.tex @@ -3,8 +3,10 @@ %\usepackage{multirow} \usepackage{footnote} \usepackage{amsbsy} +\usepackage{amsmath} \usepackage{graphicx} \usepackage{fancyhdr} +\usepackage{subfig} \usepackage[T1]{fontenc} % important for having searchable underscores \usepackage{bm}% bold math \usepackage[sort&compress,numbers]{natbib} @@ -22,6 +24,8 @@ %\let\oldundercore=\_ %\def\_{\oldunderscore} +\usepackage{textcomp} + % set fancy headings \pagestyle{fancy} @@ -38,9 +42,9 @@ \title{\wannier: Tutorial} -\author{Version 3.0} +\author{Version 3.1} -\date{27th February 2019} +\date{} %\date{\today} %%% THIS SHOULD BE THE LAST PACKAGE TO BE LOADED! @@ -509,9 +513,7 @@ {\tt pw.x} input file, you must run {\tt pw2wannier90} with the same number of processors as {\tt pw.x}. -Moreover we remind here that, as discussed in the ``Parallel -execution'' section at page \pageref{sec:parallel}, while the -\wannier\ executable is serial-only, {\tt postw90.x} can be run in +Moreover we remind here that both the \wannier\ executable and {\tt postw90.x} can be run in parallel. In this case any number of processors can be used, independently of the number used for {\tt pw.x} and {\tt pw2wannier90.x}. @@ -1565,10 +1567,6 @@ \subsection*{If you do not want to use Quantum ESPRESSO} use it, you can start from step 5 using the files in the {\tt examples/example16-noqe/} folder. -Note that in the following, steps 1, 2, 4 and 6 can be possibly run in parallel -on multiple processors (using {\tt mpirun}), while steps 3 and 5 must -be run in serial. - \begin{enumerate} \item Run \pwscf\ to obtain the ground state of silicon\\ {\tt pw.x < Si.scf > scf.out} @@ -1718,10 +1716,9 @@ \subsection*{Further ideas} \item Run \postw\ to compute the energy eigenvalues and spin expectation values.\\ - {\tt postw90.x Fe} (serial execution) - - Note: the routines for {\tt kpath=true} and {\tt kslice=true} are - currently not parallelized over $k$-points.\\ + {\tt postw90.x Fe} (serial execution) \\ + {\tt mpirun -np 8 postw90.x Fe} (example of parallel execution with + 8 MPI processes) \end{enumerate} @@ -2911,7 +2908,7 @@ \subsection*{Shift current $\sigma^{abc}$} \begin{itemize} \item[1]{Valence bands: In this case we will compute 4 localized WFs corresponding to the 4 valence bands of Silicon. These 4 bands constitute a manifold that is separated in energy from other bands. In this case the columns of the density matrix are already localized in real space and no extra parameter is required.} \begin{enumerate} - \item Copy the input files {\tt si.scf, si\_4bands.nscf} and {\tt si.pw2wan} from the {\tt input\_files directory} into the {\tt isolated} folder + \item Copy the input files {\tt si.scf} and {\tt si\_4bands.nscf} from the {\tt input\_files} directory into the {\tt isolated} folder \item Run \pwscf\ to obtain the ground state charge of bulk Silicon. \\ {\tt pw.x < si.scf > scf.out} @@ -2938,7 +2935,7 @@ \subsection*{Shift current $\sigma^{abc}$} \item[2]{Valence bands + conduction bands: In this case we will compute 8 localized WFs corresponding to the 4 valence bands and 4 low-lying conduction bands. Here, we don't have a separate manifold, since the conduction bands are entangled with other high-energy bands and the columns of the density matrix are not exponentially localized by construction. A modified density matrix is required in this case\cite{LinLin-ArXiv2017}, and it is defined as: $$P(\mathbf{r},\mathbf{r}') = \sum_{n,\mathbf{k}} \psi_{n\mathbf{k}}(\mathbf{r})f(\varepsilon_{n,\mathbf{k}})\psi_{n\mathbf{k}}^\ast(\mathbf{r}'),$$ where $\psi_{n\mathbf{k}}$ and $\varepsilon_{n,\mathbf{k}}$ are the energy eigestates and eigenvalues from the first-principle calculation respectively. The function $f(\varepsilon_{n,\mathbf{k}})$ contains two free parameters $\mu$ and $\sigma$ and is defined as a complementary error function: $$f(\varepsilon_{n,\mathbf{k}}) = \frac{1}{2}\mathrm{erfc}\left(\frac{\varepsilon_{n,\mathbf{k}} - \mu}{\sigma}\right).$$ } \begin{enumerate} - \item Copy the input files {\tt si.scf, si\_12bands.nscf} and {\tt si.pw2wan} from the {\tt input\_files} folder into the {\tt erfc} folder + \item Copy the input files {\tt si.scf} and {\tt si\_12bands.nscf} from the {\tt input\_files} folder into the {\tt erfc} folder \item Run \pwscf\ to obtain the ground state charge of bulk Silicon. \\ {\tt pw.x < si.scf > scf.out} @@ -2963,7 +2960,7 @@ \subsection*{Shift current $\sigma^{abc}$} \end{enumerate} \item[3]{Conduction bands only: In this case we will compute 4 localized WFs corresponding to the 4 low-lying conduction bands only. As for the previous point, we need to define a modified density matrix\cite{LinLin-ArXiv2017}. Since we are only interested in a subset of the conduction states, within a bounded energy region, a good choice for $f(\varepsilon_{n,\mathbf{k}})$ is: $$f(\varepsilon_{n,\mathbf{k}}) = \exp\left(-\frac{(\varepsilon_{n,\mathbf{k}} - \mu)^2}{\sigma^2}\right).$$} \begin{enumerate} - \item Copy the input files {\tt si.scf, si\_12bands.nscf} and {\tt si.pw2wan} from the {\tt input\_files directory} into the {\tt gaussian} folder + \item Copy the input files {\tt si.scf} and {\tt si\_12bands.nscf} from the {\tt input\_files} directory into the {\tt gaussian} folder \item Run \pwscf\ to obtain the ground state charge of bulk Silicon. \\ {\tt pw.x < si.scf > scf.out} @@ -3046,7 +3043,636 @@ \subsection*{Shift current $\sigma^{abc}$} Try to change the size of the supercell from 3 to 5, do you expect the results to be different? ({\it Hint:} When using the Gaussian cube format the code outputs the WF on a grid that is smaller than the super unit-cell. The size of the grid is specified by {\tt wannier\_plot\_scale} and {\tt wannier\_plot\_radius}.) +\sectiontitle{29: Platinum -- Spin Hall conductivity} + +\begin{itemize} + \item{Outline: {\it Calculate spin Hall conductivity (SHC) and + plot Berry curvature-like term + of fcc Pt considering spin-orbit coupling. + To gain a better understanding of this example, + it is suggested to read Ref.~\cite{qiao-prb2018} for a detailed + description of the theory and Ch.~12.5 of the User Guide.}} + \item{Directory: {\tt examples/example29/}} + \item{Input files} + \begin{itemize} + \item{ {\tt Pt.scf} {\it The \pwscf\ input file for ground state + calculation}} + \item{ {\tt Pt.nscf} {\it The \pwscf\ input file to obtain Bloch + states on a uniform grid}} + \item{ {\tt Pt.pw2wan} {\it The input file for {\tt pw2wannier90}}} + \item{ {\tt Pt.win} {\it The {\tt wannier90} and {\tt postw90} input file}} + \end{itemize} +\end{itemize} + +\begin{enumerate} + \item Run \pwscf\ to obtain the ground state of platinum\\ + {\tt pw.x < Pt.scf > scf.out} + + \item Run \pwscf\ to obtain the Bloch states on a uniform $k$-point + grid\\ + {\tt pw.x < Pt.nscf > nscf.out} + + \item Run \wannier\ to generate a list of the required overlaps (written + into the {\tt Pt.nnkp} file)\\ + {\tt wannier90.x -pp Pt} + + \item Run {\tt pw2wannier90} to compute the overlaps between Bloch + states and the projections for the starting guess (written in the + {\tt Pt.mmn} and {\tt Pt.amn} files)\\ + {\tt pw2wannier90.x < Pt.pw2wan > pw2wan.out} + + \item Run \wannier\ to compute the MLWFs\\ + {\tt wannier90.x Pt} + + \item Run \postw\ \\ + {\tt postw90.x Pt} (serial execution)\\ + {\tt mpirun -np 8 postw90.x Pt} (example of parallel execution with + 8 MPI processes) + +\end{enumerate} + +\subsection*{Spin Hall conductivity} + +The intrinsic spin Hall conductivity +$\sigma_{\alpha\beta}^{\text{spin}\gamma}$ is proportional to the +BZ integral of the Berry curvature-like term. +To evaluate the SHC using a $25\times +25\times 25$ $k$-point mesh, set the +following lines in {\tt Pt.win}, {\tt + \begin{quote} + berry = true + + berry\_task = shc + + berry\_kmesh = 25 25 25 + +\end{quote} } +When calculating SHC, adaptive smearing can be used +by commenting the following two lines, +{\tt + \begin{quote} + + \#kubo\_adpt\_smr = false + + \#kubo\_smr\_fixed\_en\_width = 1 +\end{quote} } +Then set the Fermi energy $\varepsilon_F$ to a specific value +{\tt + \begin{quote} + fermi\_energy = [insert your value here] +\end{quote} } +or invoke Fermi energy scan by setting +{\tt + \begin{quote} + fermi\_energy\_min = [insert here your lower range] + + fermi\_energy\_max = [insert here your upper range] + + fermi\_energy\_step = [insert here your step] + +\end{quote} } +and re-run {\tt postw90}. +The SHC is written in the +output file {\tt Pt-shc-fermiscan.dat}. +If only {\tt fermi\_energy} is set, the output file will contain +SHC at this specific energy; if a list of Fermi energies are set, +the output file will contain SHC calculated at each +energy point in the list: we call this the ``Fermi energy scan'' of SHC. + +To plot the Fermi energy scan of SHC +$\sigma_{xy}^{\text{spin}z}$ versus $\varepsilon_F$, issue +% +{\tt + \begin{quote} + myshell> gnuplot + + gnuplot> plot `Pt-shc-fermiscan.dat' u 2:3 w lp +\end{quote} } + +As a result of the strong and rapid variations of the +Berry curvature-like term +across the BZ, the SHC converges rather slowly with $k$-point +sampling, and a $25\times 25\times 25$ kmesh does not yield a well-converged value. + +\begin{itemize} + + \item[{\bf --}] Increase the kmesh density by changing {\tt + berry\_kmesh}. + + \item[{\bf --}] To accelerate the convergence, adaptively refine the + kmesh around spikes in the Berry curvature-like term, by adding to {\tt + Pt.win} the lines \smallskip {\tt + \begin{quote} + berry\_curv\_adpt\_kmesh = 5 + + berry\_curv\_adpt\_kmesh\_thresh = 100.0 + \end{quote} } + This adds a $5\times 5\times 5$ fine mesh around those points + where $\vert{\Omega_{\alpha\beta}^{\text{spin}\gamma}}({\bm k})\vert$ exceeds 100~{\tt berry\_curv\_unit}. The + percentage of points triggering adaptive refinement is reported in + {\tt Pt.wpout}. + +\end{itemize} + + + +Compare the converged SHC value with those obtained in +Refs.~\cite{qiao-prb2018} and~\cite{guo-prl2008}. + +Note some rough estimations of computation progress and time are reported in {\tt Pt.wpout} +(see the SHC part of the Solution Booklet). These may be helpful if the computation time is very long. + +\subsection*{Notes} +% +\begin{itemize} + \item Since the Kubo formula of SHC involves unoccupied bands, + we need to include some unoccupied bands and construct more MLWF. + Thus the following parameters should be increased accordingly:\smallskip {\tt + \begin{quote} + dis\_froz\_max + + dis\_win\_max + + projections + \end{quote} } + \item Normally we calculate the SHC + $\sigma_{xy}^{\text{spin}z}$, + i.e. $\alpha = x, \beta = y, \gamma = z$. To calculate other components, the following parameters can be set as + {\tt 1, 2, 3} \smallskip {\tt + \begin{quote} + shc\_alpha = [insert here the $\alpha$ direction] + + shc\_beta = [insert here the $\beta$ direction] + + shc\_gamma = [insert here the $\gamma$ direction] + \end{quote} } + with {\tt 1, 2, 3} standing for {\tt x, y, z} respectively. +\end{itemize} + +\subsection*{Berry curvature-like term plots} + +The band-projected Berry curvature-like term +$\Omega_{n,\alpha\beta}^{\text{spin} \gamma}({\bm k})$ +is defined in Eq.~(12.22) of the User Guide. The following +lines in {\tt Pt.win} are used to calculate the energy bands colored by the +band-projected Berry curvature-like term +$\Omega_{n,\alpha\beta}^{\text{spin} \gamma}({\bm k})$ (in \AA$^2$), +as well as the $k$-resolved Berry curvature-like term +$\Omega_{\alpha\beta}^{\text{spin} \gamma}({\bm k})$ +along high-symmetry lines in $k$-space, i.e. the {\tt kpath} plot. First comment the line {\tt berry = true} and then set +{\tt + \begin{quote} + + kpath = true + + kpath\_task = bands+shc + + kpath\_bands\_colour = shc + + kpath\_num\_points = 400 + + kubo\_adpt\_smr = false + + kubo\_smr\_fixed\_en\_width = 1 + + fermi\_energy = [insert your value here] + + berry\_curv\_unit = ang2 +\end{quote} } + +After executing {\tt postw90}, four files are generated: {\tt Pt-bands.dat}, {\tt Pt-path.kpt}, {\tt Pt-shc.dat} and {\tt Pt-bands+shc.py}. +Then plot the band-projected Berry curvature-like term +$\Omega_{n,\alpha\beta}^{\text{spin}\gamma}({\bm k})$ +using the script generated at runtime, +% +{\tt + \begin{quote} + myshell> python Pt-bands+shc.py +\end{quote} } + +and compare with Fig.~2 of Ref.~\cite{qiao-prb2018}. Note a +large fixed smearing of 1~eV is used to recover the result in Ref.~\cite{qiao-prb2018}. +You can adjust the {\tt kubo\_smr\_fixed\_en\_width} +as you like to draw a visually appealing figure. +A {\tt kpath} plot of 0.05 eV smearing is shown in the +Solution Booklet. + +Besides, you can set {\tt kpath\_task = shc} to only draw +$k$-resolved term +$\Omega_{\alpha\beta}^{\text{spin} \gamma}({\bm k})$ +(the lower panel of the figure), or set +{\tt kpath\_task = bands} and {\tt kpath\_bands\_colour = shc} +to only draw energy bands colored by the +band-projected term +$\Omega_{n,\alpha\beta}^{\text{spin} \gamma}({\bm k})$ +(the upper panel of the figure). + +Similar to that of AHC, we can get a heatmap plot of +the $k$-resolved Berry curvature-like term +$\Omega_{\alpha\beta}^{\text{spin}\gamma}({\bm k})$, +i.e. the {\tt kslice} plot. To move forward, +set {\tt kpath = false} and uncomment the following lines in {\tt Pt.win},\smallskip {\tt + \begin{quote} + kslice = true + + kslice\_task = shc+fermi\_lines + + kslice\_corner = 0.0 0.0 0.0 + + kslice\_b1 = 1.0 0.0 0.0 + + kslice\_b2 = 0.3535533905932738 1.0606601717798214 0.00 + + kslice\_2dkmesh = 200 200 +\end{quote} } +% +Note the {\tt kslice\_b2} is actually $(\frac{\sqrt{2}}{4}, \frac{3\sqrt{2}}{4},0.0)$ which leads to a square slice in the BZ, +making it easier to plot in the generated {\tt python} script. +Re-run {\tt postw90}, and issue% +{\tt + \begin{quote} + myshell> python Pt-kslice-shc+fermi\_lines.py +\end{quote} } +\medskip +% +Compare the generated figure with Fig.~3 in Ref.~\cite{qiao-prb2018}, or +the Solution Booklet. + +\subsection*{Notes} +% +\begin{itemize} +\item Adaptive smearing depends on a uniform kmesh, so when running +{\tt kpath} and {\tt kslice} plots adaptive smearing should not be +used. A fixed smearing is needed to avoid +near zero number in the denominator of the Kubo formula, +Eq.~(12.22) in the User Guide. To add a fixed smearing of +0.05 eV, add the following keywords in the {\tt Pt.win}, \smallskip {\tt + \begin{quote} + kubo\_adpt\_smr = .false. + + kubo\_smr\_fixed\_en\_width = 0.05 +\end{quote} } +\end{itemize} + +\subsection*{Input parameters for SHC} +Finally, we provide a complete list of input parameters that +can be used to control the SHC calculation, including +the calculation of alternating current (ac) SHC which will be introduced in +the next tutorial. +\begin{itemize} +\item general controls for SHC + \smallskip {\tt + \begin{quote} + shc\_freq\_scan, + shc\_alpha, + shc\_beta, + shc\_gamma, + + kubo\_eigval\_max, + exclude\_bands, + berry\_curv\_unit + \end{quote} } +\item kmesh + \smallskip {\tt + \begin{quote} + berry\_task, + berry\_kmesh, + + berry\_curv\_adpt\_kmesh, + berry\_curv\_adpt\_kmesh\_thresh + \end{quote} } +\item ac SHC + \smallskip {\tt + \begin{quote} + kubo\_freq\_min, + kubo\_freq\_max, + kubo\_freq\_step, + + shc\_bandshift, + shc\_bandshift\_firstband, + shc\_bandshift\_energyshift, + + scissors\_shift, + num\_valence\_bands + \end{quote} } +\item smearing + \smallskip {\tt + \begin{quote} + [kubo\_]adpt\_smr, + [kubo\_]adpt\_smr\_fac, + [kubo\_]adpt\_smr\_max, + + [kubo\_]smr\_fixed\_en\_width + \end{quote} } +\item Fermi energy + \smallskip {\tt + \begin{quote} + fermi\_energy, + fermi\_energy\_min, + fermi\_energy\_max, + fermi\_energy\_step + \end{quote} } +\item kpath + \smallskip {\tt + \begin{quote} + kpath, + kpath\_task, + kpath\_num\_points, + kpath\_bands\_colour + \end{quote} } +\item kslice + \smallskip {\tt + \begin{quote} + kslice, + kslice\_task, + kslice\_corner, + kslice\_b1, + kslice\_b2, + kslice\_2dkmesh, + + kslice\_fermi\_level, + kslice\_fermi\_lines\_colour + \end{quote} } +\end{itemize} +Their meanings and usages can be found in Ch.~11.5 of the User Guide. + +\sectiontitle{30: Gallium Arsenide -- Frequency-dependent spin Hall conductivity} + +\begin{itemize} + \item{Outline: {\it Calculate the alternating current (ac) spin Hall conductivity + of gallium arsenide considering spin-orbit coupling. + To gain a better understanding of this example, + it is suggested to read Ref.~\cite{qiao-prb2018} for a detailed + description of the theory and Ch.~12.5 of the User Guide.}} + \item{Directory: {\tt examples/example30/}} + \item{Input files} + \begin{itemize} + \item{ {\tt GaAs.scf} {\it The \pwscf\ input file for ground state + calculation}} + \item{ {\tt GaAs.nscf} {\it The \pwscf\ input file to obtain Bloch + states on a uniform grid}} + \item{ {\tt GaAs.pw2wan} {\it The input file for {\tt pw2wannier90}}} + \item{ {\tt GaAs.win} {\it The {\tt wannier90} and {\tt postw90} input file}} + \end{itemize} +\end{itemize} + +\begin{enumerate} + \item Run \pwscf\ to obtain the ground state of gallium arsenide\\ + {\tt pw.x < GaAs.scf > scf.out} + + \item Run \pwscf\ to obtain the Bloch states on a uniform $k$-point + grid\\ + {\tt pw.x < GaAs.nscf > nscf.out} + + \item Run \wannier\ to generate a list of the required overlaps (written + into the {\tt GaAs.nnkp} file)\\ + {\tt wannier90.x -pp GaAs} + + \item Run {\tt pw2wannier90} to compute the overlaps between Bloch + states and the projections for the starting guess (written in the + {\tt GaAs.mmn} and {\tt GaAs.amn} files)\\ + {\tt pw2wannier90.x < GaAs.pw2wan > pw2wan.out} + + \item Run \wannier\ to compute the MLWFs\\ + {\tt wannier90.x GaAs} + + \item Run \postw\ \\ + {\tt postw90.x GaAs} (serial execution)\\ + {\tt mpirun -np 8 postw90.x GaAs} (example of parallel execution with + 8 MPI processes) + +\end{enumerate} + +\subsection*{ac spin Hall conductivity} + +The spin Hall conductivity is also dependent on the +frequency $\omega$ in the Eq.~(12.22) of the User Guide. +The direct current (dc) SHC calculated in the previous example +corresponds to $\sigma_{\alpha\beta}^{\text{spin}\gamma}$ in the limit $\omega\rightarrow +0$ and it is a real number. +At finite frequency $\sigma_{\alpha\beta}^{\text{spin}\gamma}$ acquires an imaginary part. + +To compute the ac spin Hall conductivity for $\hbar\omega$ +up to 8~eV, +add the lines +% +{\tt + \begin{quote} + shc\_freq\_scan = true + + kubo\_freq\_min = 0.0 + + kubo\_freq\_max = 8.0 + + kubo\_freq\_step = 0.01 +\end{quote} } +% +and re-run {\tt postw90}. The file {\tt GaAs-shc-freqscan.dat} contains the calculated ac SHC. Reasonably converged spectra can be +obtained with a $250\times 250\times 250$ $k$-point mesh. +To plot the ac SHC, issue the following commands {\tt + \begin{quote} + myshell> gnuplot + + gnuplot> plot `GaAs-shc-freqscan.dat' u 2:3 w l title `Re', `GaAs-shc-freqscan.dat' u 2:4 w l title `Im' +\end{quote} } +and then compare the result with Fig.~4 in +Ref.~\cite{qiao-prb2018} or the Solution Booklet. + +\subsection*{Notes} +% +\begin{itemize} + \item When calculating ac SHC, adaptive smearing can be used + by add the following keywords in the {\tt GaAs.win}, \smallskip {\tt + \begin{quote} + kubo\_adpt\_smr = true + + kubo\_adpt\_smr\_fac = [insert here your smearing factor] + + kubo\_adpt\_smr\_max = [insert here your maximum smearing] + \end{quote} } + + \item Adaptive kmesh refinement is not implemented for ac SHC calculation. + + \item The first 10 semi-core states are excluded from the calculation by using the following keywords\smallskip {\tt + \begin{quote} + exclude\_bands = 1-10 + \end{quote} } + and in the case of GaAs disentanglement is not adopted so\smallskip {\tt + \begin{quote} + num\_bands = 16 + + num\_wann = 16 + \end{quote} } + \item Since the band gap is often under estimated by LDA/GGA calculations, a scissors shift is applied to recover + the experimental band gap by using the + following keywords\smallskip {\tt + \begin{quote} + shc\_bandshift = true + + shc\_bandshift\_firstband = 9 + + shc\_bandshift\_energyshift = 1.117 + \end{quote} } +or by\smallskip {\tt + \begin{quote} + num\_valence\_bands = 8 + + scissors\_shift = 1.117 +\end{quote} } +\end{itemize} + + +\sectiontitle{31: Platinum -- Selected columns of density matrix algorithm for spinor wavefunctions} +Note: This example requires a recent version of the {\tt pw2wannier90.x} post-processing code of {\tt Quantum ESPRESSO} (v6.3 or above). + +\begin{itemize} +\item Outline: {\it For bulk crystalline platinum with spin-orbit coupling, generate the $A_{mn}$ matrices via the selected columns of density matrix (SCDM) algorithm and the corresponding spinor-MLWFs. To better understand the input files and the results of these calculations, it is crucial that the Reader has familiarized with the concepts and methods explained in Ref.~\cite{LinLin-ArXiv2017}. More info on the keywords related to the SCDM method may be found in the user\_guide.} + +This example focuses on the use of the SCDM method for spin-noncollinear systems. For the overview of the use of SCDM method to spinless systems, please refer to example27. +\item Directory: {\tt examples/example31/} + +The input files for this examples are similar to the ones in example 29, except that a coarser k-point grid is used and that the keywords related to {\tt postw90.x} are removed. +\item Input Files: +\begin{itemize} +\item {\tt Pt.scf} {\it The \pwscf\ input file for the ground state calculation} +\item {\tt Pt.nscf} {\it The \pwscf\ input file to obtain Bloch states on a uniform grid} +\item {\tt Pt.pw2wan} {\it The input file for {\tt pw2wannier90} with keywords related to the SCDM method} +\item {\tt Pt.win} {\it The {\tt wannier90} input file} +\end{itemize} +\end{itemize} + + +We will compute 18 localized WFs. Since the band structure of platinum is metallic, the low-lying bands are entangled with other high-energy bands, and the columns of the density matrix are not exponentially localized by construction. +Thus, we use a modified density matrix \cite{LinLin-ArXiv2017}, with the function $f(\varepsilon_{n,\mathbf{k}})$ defined as a complementary error function. Refer to example 27 for the definition of the modified density matrix and the functional form of $f(\varepsilon_{n,\mathbf{k}})$. + +\begin{enumerate} + \item Run \pwscf\ to obtain the ground state of platinum\\ + {\tt pw.x < Pt.scf > scf.out} + + \item Run \pwscf\ to obtain the Bloch states on a uniform $7\times 7\times 7$ $k$-point + grid\\ + {\tt pw.x < Pt.nscf > nscf.out} + + \item Inspect the {\tt Pt.win} input file and make sure that the {\tt auto\_projections} flag is set to {\tt .true.}. Also, make sure that no projection block is present. + + \item Run \wannier\ to generate a list of the required overlaps (written + into the {\tt Pt.nnkp} file)\\ + {\tt wannier90.x -pp Pt} + + \item Inspect the {\tt Pt.nnkp} file and make sure you find the {\tt auto\_projections} block and that no projections have been written in the {\tt projections} block. + + \item Inspect the {\tt Pt.pw2wan} input file. You will find four SCDM-related keywords: {\tt scdm\_proj}, {\tt scdm\_entanglement}, {\tt scdm\_mu} and {\tt scdm\_sigma}. + In particular, the keyword {\tt scdm\_proj} will instruct {\tt pw2wannier90.x} to use the SCDM method when generating the $A_{mn}$ matrix. + The remaining three keywords defines the formula and parameters to define the function $f(\varepsilon_{n\mathbf{k}})$ (see Ref.~\cite{LinLin-ArXiv2017} and example 27). + + \item Run {\tt pw2wannier90} to compute the overlap between Bloch + states and the projections via the SCDM method (written in the + {\tt Pt.mmn} and {\tt Pt.amn} respectively).\\ + {\tt pw2wannier90.x < Pt.pw2wan > pw2wan.out} + + \item Inspect the {\tt pw2wan.out} output file. + Compared to the spinless case, you will find the following two additional lines. + \begin{verbatim} + Number of pivot points with spin up : 9 + Number of pivot points with spin down: 9 + \end{verbatim} + These lines give information on the pivots obtained by the QR decomposition with column pivoting (QRCP) in the SCDM algorithm. Each pivot determines a point in the real-space grid and a spin state. The basis of the spin state is determined by the basis used in the electronic structure code. In \pwscf, the basis states are spin up and down states along the Cartesian $z$-axis. + + \item Run \wannier\ to compute the MLWFs\\ + {\tt wannier90.x Pt}\\ + +\end{enumerate} + +\sectiontitle{32: Tungsten --- SCDM parameters from projectability} + +\begin{itemize} + \item{Outline: {\it Compute the Wannier interpolated band structure of tungsten (W) + using the SCDM method to calculate the initial guess (see Example 27 for more details). The free parameters + in the SCDM method, i.e., $\mu$ and $\sigma$, are obtained by fitting + a complementary error + function to the projectabilities. The number of MLWFs is given by the number + of pseudo-atomic orbitals (PAOs) in the pseudopotential, $21$ in this case. All the steps shown in this example have been automated in the AiiDA\cite{Pizzi_AiiDA} workflow that can be downloaded from the MaterialsCloud website\cite{MaterialsCloudArchiveEntry}}.} + \item{Directory: {\tt examples/example31/}} + \item{Input files} + \begin{itemize} + \item{ {\tt W.scf} {\it The \pwscf\ input file for ground state + calculation}} + \item{ {\tt W.nscf} {\it The \pwscf\ input file to obtain Bloch + states on a uniform grid}} + \item{ {\tt W.pw2wan} {\it The input file for {\tt pw2wannier90}}} + \item{ {\tt W.proj} {\it The input file for {\tt projwfc}}} + \item{ {\tt generate\_weights.sh} {\it The bash script to extract the projectabilities from the output of {\tt projwfc} }} + \item{ {\tt W.win} {\it The {\tt wannier90} input file}} + \end{itemize} +\end{itemize} + +\begin{enumerate} + \item Run \pwscf\ to obtain the ground state of tungsten\\ + {\tt pw.x -in W.scf > scf.out} + + \item Run \pwscf\ to obtain the Bloch states on a $10\times10\times10$ uniform $k$-point + grid\\ + {\tt pw.x -in W.nscf > nscf.out} + + \item Run \wannier\ to generate a list of the required overlaps (written + into the {\tt W.nnkp} file)\\ + {\tt wannier90.x -pp W} + + \item Run {\tt projwfc} to compute the projectabilities of the Bloch states + onto the Bloch sums obtained from the PAOs in the pseudopotential \\ + {\tt projwfc.x -in W.proj > proj.out} + + \item Run {\tt generate\_weights} to extract the projectabilitites from {\tt proj.out} + in a format suitable to be read by Xmgrace or gnuplot \\ + {\tt ./generate\_weights.sh} + + \item Plot the projectabilities and fit the data with the complementary error function + $$f(\epsilon;\mu,\sigma) = \frac{1}{2}\mathrm{erfc}(-\frac{\mu - \epsilon}{\sigma}).$$ + We are going Xmgrace to plot the projectabilities and perform the fitting. Open Xmgrace \\ + {\tt xmgrace } + + To Import the {\tt p\_vs\_e.dat} file, click on {\tt Data} from the top bar and then {\tt Import -> ASCII...}. + At this point a new window {\tt Grace: Read sets} should pop up. Select {\tt p\_vs\_e.dat} in the {\tt Files} section, click {\tt Ok} at the bottom and close the window. You should now be able to see a quite noisy function that is bounded between 1 and 0. You can modify the appearence of the plot by clicking on {\tt Plot} in the top bar and then {\tt Set appearance...}. In the {\tt Main} section of the pop-up window change the symbol type from {\tt None} to {\tt Circle}. Change the line type from straight to none, since the lines added by default by Xmgrace are not meaningful. For the fitting, go to {\tt Data -> Transformations -> Non-linear curve fitting}. In this window, select the source from the {\tt Set} box and in the {\tt Formula} box insert the following \\ + + {\tt y = 0.5 * erfc( ( x - A0 ) / A1 )} \\ + +Select 2 as number of parameters, give 40 as initial condition for {\tt A0} and 7 for {\tt A1}. Click {\tt Apply}. A new window should pop up with the stats of the fitting. In particular you should find a {\tt Correlation coefficient} of 0.96 and a value of $39.9756$ for {\tt A0} and $6.6529$ for {\tt A1}. These are the value of $\mu_{fit}$ and $\sigma_{fit}$ we are going to use for the SCDM method. In particular, $\mu_{SCDM} = \mu_{fit} - 3\sigma_{fit} = 20.0169$ eV and $\sigma_{SCDM} = \sigma_{fit} = 6.6529$ eV. The motivation for this specific choice of $\mu_{fit}$ and $\sigma_{fit}$ may be found in Ref.~\cite{Vitale2019automated}, where the authors also show validation of this approach on a dataset of 200 materials. You should now see the fitting function, as well as the projectabilities, in the graph (see Fig. \ref{fig:W_fit}-(a)).\\ + + \item Open {\tt W.pw2wan} and append the following lines + {\tt + + scdm\_entanglement = \textquotesingle erfc\textquotesingle + + scdm\_mu = 20.0169 + + scdm\_proj = .true. + + scdm\_sigma = 6.6529 + + /} + + \item Run {\tt pw2wannier90} to compute the overlaps between Bloch + states and the projections for the starting guess (written in the + {\tt W.mmn} and {\tt W.amn} files)\\ + {\tt pw2wannier90.x -in W.pw2wan > pw2wan.out} + + \item Run \wannier\ to obtain the interpolated bandstructure (see Fig. \ref{fig:W_fit}-(b)).\\ + {\tt wannier90.x W} + +Please cite Ref.~\cite{Vitale2019automated} in any publication employing the procedure outlined in this example to obtain $\mu$ and $\sigma$. +\end{enumerate} + +\begin{figure} +\centering +\subfloat[]{\includegraphics[width=0.45\columnwidth]{./W_fit.png}} +\subfloat[]{\includegraphics[width=0.45\columnwidth]{./W_bs.pdf}} +\caption{ a) Each blue dot represents the projectability as defined in Eq. (22) of Ref. \cite{Vitale2019automated} of the state +$\vert n\mathbf{k} \rangle$ as a function of the corresponding energy $\epsilon_{n\mathbf{k}}$ for tungsten. The yellow line shows the fitted complementary error function. The vertical red line represents the value of $\sigma_{fit}$ while the vertical green line represents the optimal value of $\mu_{SCDM}$, i.e. $\mu_{SCDM} = \mu_{fit} - 3\sigma_{fit}$. b) Band structure of tungsten on the $\Gamma$-H-N-$\Gamma$ path from DFT calculations (solid black) and Wannier interpolation using the SCDM method to construct the initial guess (red dots).} +\label{fig:W_fit} +\end{figure} + +%\cleardoublepage \bibliographystyle{apsrev4-1} \bibliography{../wannier90} diff --git a/doc/user_guide/berry.tex b/doc/user_guide/berry.tex index b1b26dfd3..9aeebc61b 100644 --- a/doc/user_guide/berry.tex +++ b/doc/user_guide/berry.tex @@ -5,9 +5,9 @@ \chapter{Overview of the {\tt berry} module} The {\tt berry} module of {\tt postw90} is called by setting {\tt berry = true} and choosing one or more of the available options for {\tt berry\_task}. The routines in the {\tt berry} module which -compute the $k$-space Berry curvature and orbital magnetization are -also called when {\tt kpath = true} and {\tt kpath\_task = \{curv,morb\}}, -or when {\tt kslice = true} and {\tt kslice\_task = \{curv,morb\}}. +compute the $k$-space Berry curvature, orbital magnetization and spin Hall conductivity are +also called when {\tt kpath = true} and {\tt kpath\_task = \{curv,morb,shc\}}, +or when {\tt kslice = true} and {\tt kslice\_task = \{curv,morb,shc\}}. \section{Background: Berry connection and curvature} @@ -75,6 +75,7 @@ \section{{\tt berry\_task=kubo}: optical conductivity and joint the connection matrix~\cite{blount-ssp62}, % \begin{equation} +\label{eq:velocity_mat} \langle\psi_{n{\bf k}}\vert {\bf v} \vert\psi_{m{\bf k}}\rangle= -\frac{i}{\hbar}(\varepsilon_{m{\bf k}}-\varepsilon_{n{\bf k}}) {\bf A}_{nm}({\bf k})\,\,\,\,\,\,\,\,(m\not= n). @@ -248,7 +249,85 @@ \section{{\tt berry\_task=morb}: orbital magnetization} definition of ${\bf M}^{\rm orb}({\bf k})$ used here differs by a factor of $-1/2$ from the one in Eq.~(97) and Fig.~2 of that work. +\section{{\tt berry\_task=shc}: spin Hall conductivity} +The Kubo-Greenwood formula for the intrinsic spin Hall conductivity (SHC) of a crystal +in the independent-particle approximation reads \cite{qiao-prb2018,guo-prl2008} +% +\begin{equation} +\label{eq:kubo_shc} +\sigma_{\alpha\beta}^{\text{spin}\gamma}(\omega) = \frac{\hbar}{\Omega_c N_k} +\sum_{\bm{k}}\sum_{n} f_{n\bm{k}} \\ +\sum_{m \neq n} +\frac{2\operatorname{Im}[\langle n\bm{k}| \hat{j}_{\alpha}^{\gamma}|m\bm{k}\rangle + \langle m\bm{k}| -e\hat{v}_{\beta}|n\bm{k}\rangle]} +{(\epsilon_{n\bm{k}}-\epsilon_{m\bm{k}})^2-(\hbar\omega +i\eta)^2}. +\end{equation} +% +The spin current operator +$\hat{j}_{\alpha}^{\gamma}= +\frac{1}{2}\{\hat{s}_{\gamma},\hat{v}_{\alpha}\}$ where the spin operator $\hat{s}_{\gamma}=\frac{\hbar}{2}\hat{\sigma}_{\gamma}$. Indices $\alpha,\beta$ denote Cartesian directions, $\gamma$ denotes the direction of spin, commonly $\alpha = x, \beta = y, \gamma = z$. $\Omega_c$ is the +cell volume, $N_k$ is the number of $k$-points used for sampling the +Brillouin zone, and $f_{n{\bf k}}=f(\varepsilon_{n{\bf k}})$ is the +Fermi-Dirac distribution function. $\hbar\omega$ is the optical +frequency, and $\eta>0$ is an adjustable smearing parameter with unit +of energy. + +The velocity matrix element in the numerator is the same as Eq.~(\ref{eq:velocity_mat}), +so the only unknown quantity is the spin current matrix $\langle n\bm{k}| \hat{j}_{\alpha}^{\gamma}|m\bm{k}\rangle$. +We can use Wannier interpolation technique to efficiently calculate this matrix, for a full derivation please refer to Ref.~\cite{qiao-prb2018}. + +The Eq.~(\ref{eq:kubo_shc}) can be further separated into +band-projected Berry curvature-like term +\begin{equation} +\label{eq:kubo_shc_berry} +\Omega_{n,\alpha\beta}^{\text{spin}\gamma}(\bm{k}) = {\hbar}^2 \sum_{ + m\ne n}\frac{-2\operatorname{Im}[\langle n\bm{k}| + \frac{1}{2}\{\hat{\sigma}_{\gamma},\hat{v}_{\alpha}\}|m\bm{k}\rangle + \langle m\bm{k}| \hat{v}_{\beta}|n\bm{k}\rangle]} +{(\epsilon_{n\bm{k}}-\epsilon_{m\bm{k}})^2-(\hbar\omega+i\eta)^2}, +\end{equation} +$k$-resolved term which sums over occupied bands +\begin{equation} +\label{eq:kubo_shc_berry_sum} +\Omega_{\alpha\beta}^{\text{spin}\gamma}(\bm{k}) = \sum_{n} +f_{n\bm{k}} \Omega_{n,\alpha\beta}^{\text{spin}\gamma}(\bm{k}), +\end{equation} +and the SHC is +\begin{equation} +\sigma_{\alpha\beta}^{\text{spin}\gamma}(\omega) = +-\frac{e^2}{\hbar}\frac{1}{\Omega_c N_k}\sum_{\bm{k}} +\Omega_{\alpha\beta}^{\text{spin}\gamma}(\bm{k}). +\end{equation} +The unit of the $\Omega_{n,\alpha\beta}^{\text{spin}\gamma}(\bm{k})$ +is $\text{length}^{2}$ (Angstrom$^2$ or Bohr$^2$, depending on your +choice of {\tt berry\_curv\_unit} in the input file), +and the unit of $\sigma_{\alpha\beta}^{\text{spin}\gamma}$ +is $(\hbar/e)$S/cm (the unit is written in the header of the output file). +The case of $\omega=0$ corresponds to +direct current (dc) SHC while that of $\omega\ne0$ +corresponds to alternating current (ac) SHC or frequency-dependent SHC. +Note in some papers Eq.~(\ref{eq:kubo_shc_berry}) is called as +spin Berry curvature. However, it was pointed out by +Ref.~\cite{Gradhand_2012} that this +name is misleading, so we use a somewhat awkward name +``Berry curvature-like term'' to refer to Eq.~(\ref{eq:kubo_shc_berry}). +The $k$-resolved term Eq.~(\ref{eq:kubo_shc_berry_sum}) can be +used to draw {\tt kslice} plot, and the band-projected Berry curvature-like term +Eq.~(\ref{eq:kubo_shc_berry}) +can be used to color the {\tt kpath} plot. + +Same as the case of optical conductivity, the parameter +$\eta$ contained in the Eq.~(\ref{eq:kubo_shc_berry}) can be chosen using the keyword {\tt[kubo\_]smr\_fixed\_en\_width}. Also, adaptive smearing can +be employed by the keyword {\tt [kubo\_]adpt\_smr} +(see Examples 29 and 30 in the Tutorial). + +Please cite the following paper~\cite{qiao-prb2018} when publishing SHC results obtained using this method: +\begin{quote} + Junfeng Qiao, Jiaqi Zhou, Zhe Yuan, and Weisheng Zhao, \\ + \emph{Calculation of intrinsic spin Hall conductivity by Wannier interpolation},\\ + Phys. Rev. B. 98, 214402 (2018), DOI:10.1103/PhysRevB.98.214402. +\end{quote} \section{Needed matrix elements} @@ -290,6 +369,24 @@ \section{Needed matrix elements} %\end{quote} } $$ +The calculation of spin Hall conductivity needs the +spin matrix elements +% +$$\langle u_{n{\bf k}}\vert \sigma_\gamma \vert u_{m{\bf k}}\rangle, +\gamma = x, y, z +$$ +% +from the {\it ab-initio} $k$-point mesh. These are also +evaluated by {\tt pw2wannier90} by adding to the input file {\tt +seedname.pw2wan} the line +% +$${\tt + %\begin{quote} + write\_spn = .true. + %\end{quote} +} +$$ + %A note on the implementation: the optical conductivity and orbital diff --git a/doc/user_guide/faq.tex b/doc/user_guide/faq.tex index a38745ff9..844f56158 100644 --- a/doc/user_guide/faq.tex +++ b/doc/user_guide/faq.tex @@ -83,15 +83,27 @@ \subsection{I like \wannier! Should I donate anything to its authors?} donate anything, please just cite our paper in any publications that arise from your use of \wannier: +\begin{quote} +[ref] G. Pizzi, V. Vitale, R. Arita, S. Bl\"ugel, F. Freimuth, G. G\'eranton, + M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, J. Iba\~nez-Azpiroz, + H. Lee, J.M. Lihm, D. Marchand, A. Marrazzo, Y. Mokrousov, J.I. Mustafa, + Y. Nohara, Y. Nomura, L. Paulatto, S. Ponc\'e, T. Ponweiser, J. Qiao, + F. Th\"ole, S.S. Tsirkin, M. Wierzbowska, N. Marzari, D. Vanderbilt, + I. Souza, A.A. Mostofi, J.R. Yates,\\ + Wannier90 as a community code: new features and + applications, \emph{J. Phys. Cond. Matt.} {\bf 32}, 165902 (2020)\\ + \url{https://doi.org/10.1088/1361-648X/ab51ff} +\end{quote} + +If you are using versions 2.x of the code, cite instead: + \begin{quote} [ref] A.~A.~Mostofi, J.~R.~Yates, G.~Pizzi, Y.-S.~Lee, I.~Souza, D.~Vanderbilt and N.~Marzari,\\ An updated version of \wannier: A Tool for Obtaining Maximally-Localised Wannier Functions, {\it Comput. Phys. Commun.} {\bf 185}, 2309 (2014)\\ -\url{http://dx.doi.org/10.1016/j.cpc.2014.05.003} - -%%\url{http://www.wannier.org/} +\url{http://doi.org/10.1016/j.cpc.2014.05.003} \end{quote} \section{Installation} diff --git a/doc/user_guide/files.tex b/doc/user_guide/files.tex index a84ea52c4..5b4488442 100644 --- a/doc/user_guide/files.tex +++ b/doc/user_guide/files.tex @@ -693,6 +693,73 @@ \section{{\tt seedname\_r.dat}} and $n$, and the real and imaginary parts of the position matrix element in the WF basis. +\section{{\tt seedname\_tb.dat}} + +OUTPUT. Written if {\tt write\_tb=.TRUE.}. This file is essentially a +combination of {\tt seedname\_hr.dat} +and {\tt seedname\_r.dat}, plus lattice vectors. +The first line gives the date and +time at which the file was created. +The second to fourth lines are the lattice vectors in Angstrom unit. + +\begin{verbatim} + written on 27Jan2020 at 18:08:42 + -1.8050234585004898 0.0000000000000000 1.8050234585004898 + 0.0000000000000000 1.8050234585004898 1.8050234585004898 + -1.8050234585004898 1.8050234585004898 0.0000000000000000 +\end{verbatim} + +The next part is the same as {\tt seedname\_hr.dat}. +The fifth line states the number of Wannier functions {\tt num\_wann}. +The sixth line gives the number of Wigner-Seitz grid-points {\tt nrpts}. +The next block of {\tt nrpts} integers gives the degeneracy of +each Wigner-Seitz grid point, with 15 entries per line. +Then, the next {\tt num\_wann}$^2 \times$ {\tt nrpts} lines +each contain, respectively, the components of the vector $\mathbf{R}$ +in terms of the lattice vectors $\{\mathbf{A}_{i}\}$, the indices $m$ +and $n$, and the real and imaginary parts of the Hamiltonian matrix element +$H_{mn}^{(\mathbf{R})}$ in the WF basis, e.g., + +\begin{verbatim} + 7 + 93 + 4 6 2 2 2 1 2 2 1 1 2 6 2 2 2 + 6 2 2 4 1 1 1 4 1 1 1 1 2 1 1 + 1 2 2 1 1 2 4 2 1 2 1 1 1 1 2 + 1 1 1 2 1 1 1 1 2 1 2 4 2 1 1 + 2 2 1 1 1 2 1 1 1 1 4 1 1 1 4 + 2 2 6 2 2 2 6 2 1 1 2 2 1 2 2 + 2 6 4 + + -3 1 1 + 1 1 0.42351556E-02 -0.95722060E-07 + 2 1 0.69481480E-07 -0.20318638E-06 + 3 1 0.10966508E-06 -0.13983284E-06 + . + . + . +\end{verbatim} + +Finally, the last part is the same as {\tt seedname\_r.dat}. +The {\tt num\_wann}$^2 \times$ {\tt nrpts} lines +each contain, respectively, the components of the vector $\mathbf{R}$ +in terms of the lattice vectors $\{\mathbf{A}_{i}\}$, the indices $m$ +and $n$, and the real and imaginary parts of the position matrix element +in the WF basis (the float numbers in columns 3 and 4 are the +real and imaginary parts for $\langle m\mathbf{0}|\mathbf{r}_x|n\mathbf{R}\rangle$, +columns 5 and 6 for $\langle m\mathbf{0}|\mathbf{r}_y|n\mathbf{R}\rangle$, +and columns 7 and 8 for $\langle m\mathbf{0}|\mathbf{r}_z|n\mathbf{R}\rangle$), e.g. + +\begin{verbatim} + -3 1 1 + 1 1 0.32277552E-09 0.21174901E-08 -0.85436987E-09 0.26851510E-08 ... + 2 1 -0.18881883E-08 0.21786973E-08 0.31123076E-03 0.39228431E-08 ... + 3 1 0.31123242E-03 -0.35322230E-09 0.70867281E-09 0.10433480E-09 ... + . + . + . +\end{verbatim} + \section{{\tt seedname.bvec}} OUTPUT. Written if $\verb#write_bvec#=\verb#true#$. This file contains diff --git a/doc/user_guide/overview.tex b/doc/user_guide/overview.tex index 5207f806e..035d541c6 100644 --- a/doc/user_guide/overview.tex +++ b/doc/user_guide/overview.tex @@ -25,6 +25,19 @@ \section*{Getting Help} \section*{Citation} We ask that you acknowledge the use of \wannier\ in any publications arising from the use of this code through the following reference +\begin{quote} + [ref] G. Pizzi, V. Vitale, R. Arita, S. Bl\"ugel, F. Freimuth, G. G\'eranton, + M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, J. Iba\~nez-Azpiroz, + H. Lee, J.M. Lihm, D. Marchand, A. Marrazzo, Y. Mokrousov, J.I. Mustafa, + Y. Nohara, Y. Nomura, L. Paulatto, S. Ponc\'e, T. Ponweiser, J. Qiao, + F. Th\"ole, S.S. Tsirkin, M. Wierzbowska, N. Marzari, D. Vanderbilt, + I. Souza, A.A. Mostofi, J.R. Yates,\\ + Wannier90 as a community code: new features and + applications, \emph{J. Phys. Cond. Matt.} {\bf 32}, 165902 (2020)\\ + \url{https://doi.org/10.1088/1361-648X/ab51ff} + \end{quote} + +If you are using versions 2.x of the code, cite instead: \begin{quote} [ref] A.~A.~Mostofi, J.~R.~Yates, G.~Pizzi, Y.-S.~Lee, I.~Souza, D.~Vanderbilt and N.~Marzari,\\ @@ -64,6 +77,7 @@ \section*{Credits} Takashi Koretsune (Tohoku University and JST PRESTO, JP), Julen Iba\~nez-Azpiroz (Universidad del Pais Vasco, ES), Hyungjun Lee (EPFL, CH), +Jae-Mo Lihm (Seoul National University, KR), Daniel Marchand (EPFL, CH), Antimo Marrazzo (EPFL, CH), Yuriy Mokrousov (FZ J\"ulich, DE), @@ -97,7 +111,7 @@ \section*{Credits} Matthew Shelley (transport routines), Christian Stieger (routine to print the U matrices), David Strubbe (various bugfixes/improvements), -Timo Thonhauser (extension of pw2wannier90 to add terms needed for orbital magnetisation). +Timo Thonhauser (extension of pw2wannier90 to add terms needed for orbital magnetisation), Junfeng Qiao (spin Hall conductivity). We also acknowledge individuals not already mentioned above who participated in the first Wannier90 community meeting (San Sebastian, 2016) for useful discussions: Daniel Fritsch, @@ -115,11 +129,11 @@ \section*{Credits} Arash A. Mostofi, Giovanni Pizzi, Ivo Souza, Jonathan R. Yates. \wannier\ Version 1.0 was written by: Arash A. Mostofi, Jonathan R. Yates, Young-Su Lee. -\wannier\ is based on Fortran 77 codes written for isolated bands by Nicola Marzari +\wannier\ is based on the Wannier Fortran 77 code written for isolated bands by Nicola Marzari and David Vanderbilt and for entangled bands by Ivo Souza, Nicola Marzari, and David Vanderbilt. -\wannier\ \copyright\ 2007-2019 The Wannier Developer Group and individual contributors +\wannier\ \copyright\ 2007-2020 The Wannier Developer Group and individual contributors \section*{Licence} All the material in this distribution is free software; you can diff --git a/doc/user_guide/parameters.tex b/doc/user_guide/parameters.tex index ef379c5ce..8edad0aca 100644 --- a/doc/user_guide/parameters.tex +++ b/doc/user_guide/parameters.tex @@ -1,4 +1,4 @@ -se%!TEX root=./user_guide.tex +%!TEX root=./user_guide.tex \chapter{Parameters}\label{chap:parameters} \section{Usage} @@ -1130,7 +1130,7 @@ \section{Wannierise}\label{sec:wann_params} %The default value is {\tt 1.0 eV}. \subsection[slwf\_num]{\tt integer :: slwf\_num} -The number of objective Wannier functions for selective localisation in the selectively localised Wannier function (SLWF) method of Ref.~\cite{Marianetti}. These functions are obtained by minimising the spread functional only with respect to the degrees of freedom of a subset of {\tt slwf\_num} $\le$ {\tt num\_wann} functions. At convergence, the objective WFs will have a minimum cumulative spread, whereas the remaining {\tt num\_wann} $-$ {\tt slwf\_num} functions are left unoptimised. The initial guesses for the objective WFs are given by the first {\tt slwf\_num} orbitals in the {\tt projections} block. +The number of objective Wannier functions for selective localisation in the selectively localised Wannier function (SLWF) method of Ref.~\cite{Marianetti}. These functions are obtained by minimising the spread functional only with respect to the degrees of freedom of a subset of {\tt slwf\_num} $<$ {\tt num\_wann} functions. At convergence, the objective WFs will have a minimum cumulative spread, whereas the remaining {\tt num\_wann} $-$ {\tt slwf\_num} functions are left unoptimised. The initial guesses for the objective WFs are given by the first {\tt slwf\_num} orbitals in the {\tt projections} block. If {\tt slwf\_num = num\_wann} no selective minimisation is performed. In this case, \wannier\ will simply generate a set of {\tt num\_wann} MLWFs. The default is {\tt num\_wann}. @@ -1153,10 +1153,10 @@ \subsection{Constraints on centres} The block below shows an example of how to set the constraints: -\noindent \verb#begin centre_constraints# \\ +\noindent \verb#begin slwf_centres# \\ \verb# 2 0.0 0.0 0.0# \\ \verb# 4 0.25 0.0 0.0# \\ -\verb#end centre_constraints# +\verb#end slwf_centres# \begin{itemize} \item The first line sets the constraint for the centre of objective WF number 2 (as defined by the order of WFs in the {\tt projections} block) to (0.0,0.0,0.0) in fractional co-ordinates. diff --git a/doc/user_guide/postw90params.tex b/doc/user_guide/postw90params.tex index 0ebcf000c..7b72f058d 100644 --- a/doc/user_guide/postw90params.tex +++ b/doc/user_guide/postw90params.tex @@ -80,15 +80,17 @@ \section{List of available modules} \item \texttt{dos}: Calculation of the density of states (DOS), projected density of states (PDOS), net spin etc. \item \texttt{kpath}: Calculation of $k$-space quantities such as - energy bands and Berry curvature along a piecewise linear path in - the BZ (see examples 17 and 18 of the tutorial). + energy bands, Berry curvature and Berry curvature-like term + of spin Hall conductivity along a piecewise linear path in + the BZ (see examples 17, 18 and 29 of the tutorial). \item \texttt{kslice}: Calculation of $k$-space quantities on a planar - slice of the BZ (see examples 17 and 18 of the tutorial). + slice of the BZ (see examples 17, 18 and 29 of the tutorial). \item \texttt{berry}: Calculation of properties related to the BZ - integral of the Berry curvature and Berry connection, including + integral of the Berry curvature, Berry connection and + Berry curvature-like term of spin Hall conductivity, including anomalous Hall conductivity, orbital magnetisation, optical - conductivity and nonlinear shift current - (see Chap.~\ref{ch:berry} and examples 18, 19 and 25 of the + conductivity, nonlinear shift current and spin Hall conductivity + (see Chap.~\ref{ch:berry} and examples 18, 19, 25, 29 and 30 of the tutorial). \item \texttt{gyrotropic}: Calculation of gyrotropic properties, including natural and current0induced optical rotation, @@ -260,9 +262,10 @@ \section{Keyword List} -\begin{table}[h!] -\begin{center} -\begin{tabular}{|c|c|p{6cm}|} +\begin{longtable}{|c|c|p{6cm}|} +%\begin{table}[h!] +%\begin{center} +%\begin{tabular}{|c|c|p{6cm}|} \hline Keyword & Type & Description \\ & & \\ @@ -270,46 +273,52 @@ \section{Keyword List} \multicolumn{3}{|c|}{{\tt berry} Parameters} \\ \hline {\sc berry} & L & Calculate Berry-type quantities \\ - {\sc berry\_task}& L & List of properties to compute \\ + {\sc berry\_task}& S & List of properties to compute \\ {\sc [berry\_]kmesh} & I & Dimensions of the uniform interpolation $k$-mesh (one or three integers)\\ {\sc [berry\_]kmesh\_spacing}& R & Minimum spacing between $k$ points in \AA$^{-1}$\\ - {\sc berry\_curv\_adpt\_kmesh} & I & Linear dimension of the adaptively refined $k$-mesh used to compute the anomalous Hall conductivity\\ + {\sc berry\_curv\_adpt\_kmesh} & I & Linear dimension of the adaptively refined $k$-mesh used to compute the anomalous/spin Hall conductivity\\ {\sc berry\_curv\_adpt\_kmesh\_thresh} & P & Threshold magnitude of the Berry curvature for adaptive refinement\\ {\sc kubo\_freq\_min} & P & Lower limit of the frequency range for - optical spectra, JDOS and shift current (eV) \\ + optical spectra, JDOS, shift current and spin Hall conductivity (eV) \\ {\sc kubo\_freq\_max}& P & Upper limit of the frequency range for - optical spectra, JDOS and shift current (eV) \\ + optical spectra, JDOS, shift current and spin Hall conductivity (eV) \\ {\sc kubo\_freq\_step}& R & Step for increasing the optical frequency in the specified range\\ {\sc kubo\_eigval\_max}& P & Maximum energy eigenvalue - included when evaluating the Kubo-Greenwood conductivity, JDOS and shift current\\ + included when evaluating the Kubo-Greenwood conductivity, JDOS, shift current and spin Hall conductivity\\ {\sc [kubo\_]adpt\_smr} & L & Use adaptive energy smearing for the - optical conductivity, JDOS and shift current \\ + optical conductivity, JDOS, shift current and spin Hall conductivity \\ {\sc [kubo\_]adpt\_smr\_fac} & R & Adaptive smearing prefactor \\ {\sc[kubo\_]adpt\_smr\_max} & P & Maximum allowed value for the adaptive energy smearing (eV) \\ {\sc [kubo\_]smr\_type} & S & Analytical form used for the broadened delta function - when computing the optical conductivity, JDOS and shift current\\ + when computing the optical conductivity, JDOS, shift current and spin Hall conductivity\\ {\sc [kubo\_]smr\_fixed\_en\_width} & P & Energy smearing (if non-adaptive) - for the optical conductivity, JDOS and shift current (eV) \\ + for the optical conductivity, JDOS, shift current and spin Hall conductivity (eV) \\ {\sc sc\_eta} & R & Energy broadening of energy differences in the sum over virtual states when computing shift current\\ {\sc sc\_phase\_conv} & I & Convention for phase factor of Bloch states when computing shift current\\ {\sc sc\_w\_thr} & R & Frequency threshold for speeding up delta function integration when computing shift current\\ + {\sc shc\_freq\_scan} & L & Calculate Fermi energy scan or frequency scan of spin Hall conductivity\\ + {\sc shc\_alpha} & I & The spin current direction of spin Hall conductivity\\ + {\sc shc\_beta} & I & The direction of applied electrical field of spin Hall conductivity\\ + {\sc shc\_gamma} & I & The spin direction of the spin current of spin Hall conductivity\\ + {\sc shc\_bandshift} & L & Rigid bandshift of the conduction bands\\ + {\sc shc\_bandshift\_firstband} & I & Index of the first band to shift\\ + {\sc shc\_bandshift\_energyshift} & P & Energy shift of the conduction bands (eV)\\ \hline -\end{tabular} +%\end{tabular} \caption[Parameter file keywords controlling the Berry module.] {{\tt seedname.win} file keywords controlling the {\tt berry} module. Argument types are represented by, I for a integer, R for a real number, P for a physical value, L for a logical value and S for a text string.} \label{parameter_keywords_berry} -\end{center} -\end{table} - - +%\end{center} +%\end{table} +\end{longtable} \begin{table}[h!] @@ -543,7 +552,8 @@ \section{Global variables} \textbf{Note!} This variable is deprecated and will be removed in future versions of the code. This applies the scissors shift only to the Hamiltonian, but also other matrices might need to be updated if a scissors shift is -applied. If you are using BoltzWann, consider using \texttt{boltz\_bandshift} instead. +applied. If you are using BoltzWann, consider using \texttt{boltz\_bandshift} instead. +If you are calculating spin Hall conductivity, consider using \texttt{shc\_bandshift} instead. The units are eV. The default value is 0~eV (i.e., no scissors shift applied). @@ -626,7 +636,8 @@ \subsection{\tt real(kind=dp) :: spin\_axis\_azimuth} Unit in which the Berry curvature is specified at input (in {\tt berry\_curv\_adpt\_kmesh\_thresh}) or written to file (when {\tt - kpath\_task=curv} or {\tt kslice\_task=curv}). + kpath\_task=curv} or {\tt + kpath\_task=shc} or {\tt kslice\_task=curv} or {\tt kslice\_task=shc}). \begin{itemize} @@ -867,6 +878,20 @@ \section{kpath} \end{itemize} +\item[{\bf --}] \verb#shc# The band-projected Berry curvature-like term of spin Hall conductivity given by +Eq.~(\ref{eq:kubo_shc_berry}) of Ch.~\ref{ch:berry}, in units of {\tt + berry\_curv\_unit}. The following files are created: + +\begin{itemize} + + \item[$\cdot$] {\tt seedname-shc.dat} (data file) + + \item[$\cdot$] {\tt seedname-shc.gnu} ({\tt gnuplot} scripts) + + \item[$\cdot$] {\tt seedname-shc.py} ({\tt python} scripts) + +\end{itemize} + \item[{\bf --}] Any combination of the above. The following combinations are of special interest @@ -874,21 +899,23 @@ \section{kpath} {\tt kpath\_task = bands+morb} +{\tt kpath\_task = bands+shc} + They generate the following files: \begin{itemize} \item[$\cdot$] {\tt seedname-bands.dat} (data file) - \item[$\cdot$] {\tt seedname-\{curv,morb\}.dat} (data file) + \item[$\cdot$] {\tt seedname-\{curv,morb,shc\}.dat} (data file) - \item[$\cdot$] {\tt seedname-bands+\{curv,morb\}\_\{x,y,z\}.py} + \item[$\cdot$] {\tt seedname-bands+\{curv,morb\}\_\{x,y,z\}.py} or {\tt seedname-bands+shc.py} ({\tt python} scripts) \end{itemize} Two-panel figures are produced, with the energy bands within $\pm 0.65$~eV of the Fermi level in the top panel, and the Berry curvature -(or $k$-space orbital magnetization) in the bottom panel. +(or $k$-space orbital magnetization, or $k$-resolved Berry curvature-like term of spin Hall conductivity) in the bottom panel. \end{itemize} The default value is {\tt bands}. @@ -915,6 +942,10 @@ \section{kpath} along the quantization axis defined by the variables {\tt spin\_axis\_polar} and {\tt spin\_axis\_azimuth}, for a spinor calculation +\item[{\bf --}] \verb#shc# Band-projected Berry curvature-like term of spin Hall conductivity (in units of \\{\tt berry\_curv\_unit}) + defined by the variables {\tt + shc\_alpha}, {\tt shc\_beta} and {\tt shc\_gamma}, for a spinor +calculation \item[{\bf --}] \verb#none# no colour coding \end{itemize} @@ -997,6 +1028,25 @@ \section{kslice} \end{itemize} +\item[{\bf --}] \verb#shc#[+\verb#fermi_lines#] Heatmap of the Berry +curvature-like term of the occupied states [together with the constant-energy +contours]. The unit of Berry curvature-like term is {\tt berry\_curv\_unit}. + +Output files: + + \begin{itemize} + + \item[$\cdot$] {\tt seedname-kslice-coord.dat} (data files) + + \item[$\cdot$] {\tt seedname-kslice-shc.dat} (data file) + + \item[$\cdot$] [{\tt seedname-kslice-bands.dat}] (data file) + + \item[$\cdot$] {\tt seedname-kslice-shc[+fermi\_lines].py} ({\tt + python} scripts) + + \end{itemize} + \end{itemize} The default value is {\tt fermi\_lines}. @@ -1108,7 +1158,7 @@ \section{berry} \begin{itemize} -\item[$\cdot$] {\tt seedname-ahc-fermiscan.dat} (data file) . The +\item[$\cdot$] {\tt seedname-ahc-fermiscan.dat} (data file). The first column contains the Fermi level $\varepsilon_F$ in eV, and the following three column the values of $\sigma_{x,y,z}(\varepsilon_F)$. This file is written if a range of @@ -1135,6 +1185,26 @@ \section{berry} \end{itemize} +\item[{\bf --}] \verb#shc# Spin Hall conductivity (SHC), in $(\hbar/e)$S/cm. Output files: + + \begin{itemize} + + \item[$\cdot$] {\tt seedname-shc-fermiscan.dat} (data file). The + first column is the number of entries in the list, the second column contains the Fermi level $\varepsilon_F$ in eV, and the + last column contains the values of + $\sigma_{\alpha\beta}^{\text{spin}\gamma}(\varepsilon_F)$. This file is written if a range of + Fermi energies is specified via {\tt fermi\_energy\_min} and {\tt + fermi\_energy\_max}. If a single Fermi energy is given, the file will contain SHC at this specific energy. + + \item[$\cdot$] {\tt seedname-shc-freqscan.dat} (data file). The + first column is the number of the entry in the list, the second column contains the frequency $\hbar\omega$ in eV, and the + following two columns contain the values of the real part + $\Re[\sigma_{\alpha\beta}^{\text{spin}\gamma}(\omega)]$ and imaginary part $\Im[\sigma_{\alpha\beta}^{\text{spin}\gamma}(\omega)]$ of ac SHC. This file is written if a range of + frequencies is specified via {\tt kubo\_freq\_min} and {\tt + kubo\_freq\_max}. + + \end{itemize} + \end{itemize} There is no default value. @@ -1150,13 +1220,13 @@ \section{berry} \subsection[berry\_adpt\_kmesh]{\tt integer :: berry\_curv\_adpt\_kmesh} -If a positive integer $n$ is given and {\tt berry\_task=ahc}, an +If a positive integer $n$ is given and {\tt berry\_task=ahc}[or {\tt berry\_task=shc}], an $n\times n\times n$ mesh is placed around points on the uniform mesh (defined by either {\tt berry\_kmesh} or {\tt berry\_kmesh\_spacing}) -where the magnitude of the $k$-space Berry curvature exceeds the +where the magnitude of the $k$-space Berry curvature[$k$-space Berry curvature-like term of SHC] exceeds the threshold value specified in {\tt berry\_curv\_adpt\_kmesh\_thresh}. This can be used to densify the -BZ integration mesh around spikes in the Berry curvature. +BZ integration mesh around spikes in the Berry curvature[Berry curvature-like term of SHC]. The default value is 1. @@ -1164,21 +1234,19 @@ \section{berry} \subsection[berry\_adpt\_kmesh\_thresh]{\tt real(kind=dp) :: berry\_curv\_adpt\_kmesh\_thresh} -Magnitude of the Berry curvature (in units of {\tt berry\_curv\_unit}) -that triggers adaptive mesh refinement when {\tt berry\_task=ahc}. +Magnitude of the Berry curvature[Berry curvature-like term of SHC] (in units of {\tt berry\_curv\_unit}) +that triggers adaptive mesh refinement when {\tt berry\_task=ahc}[{\tt berry\_task=shc}]. The default value is 100.0. \subsection[optics\_energy\_min]{\tt real(kind=dp) :: kubo\_freq\_min} -Lower limit of the frequency range for computing the optical conductivity -and JDOS. Units are eV. +Lower limit of the frequency range for computing the optical conductivity, JDOS and ac SHC. Units are eV. The default value 0.0. \subsection[optics\_energy\_max]{\tt real(kind=dp) :: kubo\_freq\_max} -Upper limit of the frequency range for computing the optical conductivity -and JDOS. Units are eV. +Upper limit of the frequency range for computing the optical conductivity, JDOS and ac SHC. Units are eV. If an inner energy window was specified, the default value is {\tt dis\_froz\_max}-{\tt fermi\_energy}+0.6667. Otherwise it is the @@ -1196,7 +1264,7 @@ \section{berry} \subsection[optics\_energy\_max]{\tt real(kind=dp) :: kubo\_eigval\_max} Maximum energy eigenvalue of the eigenstates to be included in the -evaluation of the optical conductivity and JDOS. Units are eV. +evaluation of the optical conductivity, JDOS and ac SHC. Units are eV. If an inner energy window was specified, the default value is the upper bound of the inner energy window plus 0.6667. Otherwise it is @@ -1227,6 +1295,52 @@ \section{berry} Overrides the \verb#smr_type# global variable (see Sec.~\ref{sec:postw90-globalflags}). +\subsection[shc\_freq\_scan]{\tt logical :: +shc\_freq\_scan} +Determines whether to calculate the frequency scan (i.e. the ac SHC) or the +Fermi energy scan (i.e. the dc SHC) of the spin Hall conductivity. + +The default value is \verb#false#, which +means dc SHC is calculated. + +\subsection[shc\_alpha]{\tt integer :: shc\_alpha} +The $\alpha$ index of spin Hall conductivity $\sigma_{\alpha\beta}^{\text{spin}\gamma}$, i.e. the direction of spin current. Possible values are {\tt 1}, {\tt 2} and {\tt 3}, representing the {\tt x}, {\tt y} and {\tt z} directions respectively. + +The default value is \verb#1#. + +\subsection[shc\_beta]{\tt integer :: shc\_beta} +The $\beta$ index of spin Hall conductivity $\sigma_{\alpha\beta}^{\text{spin}\gamma}$, i.e. the direction of applied electric field. Possible values are {\tt 1}, {\tt 2} and {\tt 3}, representing the {\tt x}, {\tt y} and {\tt z} directions respectively. + +The default value is \verb#2#. + +\subsection[shc\_gamma]{\tt integer :: shc\_gamma} +The $\gamma$ index of spin Hall conductivity $\sigma_{\alpha\beta}^{\text{spin}\gamma}$, i.e. the spin direction of spin current. Possible values are {\tt 1}, {\tt 2} and {\tt 3}, representing the {\tt x}, {\tt y} and {\tt z} directions respectively. + +The default value is \verb#3#. + +If all the {\tt shc\_alpha}, {\tt shc\_beta} and {\tt shc\_gamma} are set as default values, the $\sigma_{xy}^{\text{spin}z}$ is computed. + +\subsection[shc\_bandshift]{\tt logical :: shc\_bandshift} +Shift all conduction bands by a given amount (defined by {\tt shc\_bandshift\_energyshift}). +%An exact rigid shift is applied \emph{after} interpolation. + +Note: this flag slightly differs from the global {\tt scissors\_shift} flag: with {\tt shc\_bandshift}, an exact rigid shift is applied \emph{after} interpolation; {\tt scissors\_shift} applies instead the shift \emph{before} interpolation. As a consequence, results may slightly differ (and this is why we provide both possibilities). Note also that with {\tt scissors\_shift} you have to provide the number of valence bands {\tt num\_valence\_bands}, while with {\tt shc\_bandshift} you should provide the first band to shift {\tt shc\_bandshift\_firstband} = {\tt num\_valence\_bands}$+1$. + +The default value is \verb#false#. + +\subsection[shc\_bandshift\_firstband]{\tt integer :: shc\_bandshift\_firstband} +Index of the first conduction band to shift. + +That means that all bands with index $i\ge {\tt shc\_bandshift\_firstband}$ will be shifted by \\{\tt shc\_bandshift\_energyshift}, if {\tt shc\_bandshift} is \verb#true#. + +The units are eV. +No default value; if {\tt shc\_bandshift} is \verb#true#, this flag must be provided. + +\subsection[shc\_bandshift\_energyshift]{\tt real(kind=dp) :: shc\_bandshift\_energyshift} +Energy shift of the conduction bands. + +The units are eV. +No default value; if {\tt shc\_bandshift} is \verb#true#, this flag must be provided. \clearpage \section{Gyrotropic} diff --git a/doc/user_guide/projections.tex b/doc/user_guide/projections.tex index 432266c48..c921d2c00 100644 --- a/doc/user_guide/projections.tex +++ b/doc/user_guide/projections.tex @@ -427,7 +427,8 @@ \section{Orbital Definitions} \label{sec:orbital-defs} \newpage \section{Projections via the SCDM-\textbf{k} method in pw2wannier90} -For many systems, such as aperiodic systems, crystals with defects, or novel materials with complex band structure, it may be extremely hard to identify \emph{a-priori} a good initial guess for the projection functions used to generate the $A_{mn}^{(\mathbf{k})}$ matrices. In these cases, one can use a different approach, known as the SCDM-\textbf{k} method\cite{LinLin-ArXiv2017}, based on a QR factorization with column pivoting (QRCP) of the density matrix from the self-consistent field calculation, which allows one to avoid the tedious step of specifying a projection block altogether, hence to avoid . This method is robust in generating well localised function with the correct spatial orientations and in general in finding the global minimum of the spread functional $\Omega$. Any electronic-structure code should in principle be able to implement the SCDM-\textbf{k} method within their interface with Wannier90, however at the moment (develop branch on the GitHub repository November 2017) only the QuantumEspresso package has this capability implemented in the pw2wannier90 interface program. +For many systems, such as aperiodic systems, crystals with defects, or novel materials with complex band structure, it may be extremely hard to identify \emph{a-priori} a good initial guess for the projection functions used to generate the $A_{mn}^{(\mathbf{k})}$ matrices. In these cases, one can use a different approach, known as the SCDM-\textbf{k} method\cite{LinLin-ArXiv2017}, based on a QR factorization with column pivoting (QRCP) of the density matrix from the self-consistent field calculation, which allows one to avoid the tedious step of specifying a projection block altogether, hence to avoid . This method is robust in generating well localised function with the correct spatial orientations and in general in finding the global minimum of the spread functional $\Omega$. Any electronic-structure code should in principle be able to implement the SCDM-\textbf{k} method within their interface with Wannier90, however at the moment (develop branch on the GitHub repository July 2019) only the Quantum ESPRESSO package has this capability implemented in the \texttt{pw2wannier90} interface program. +Moreover, the \texttt{pw2wannier90} interface program supports also the SCDM-\textbf{k} method for spin-noncollinear systems. The SCDM-\textbf{k} can operate in two modes: \begin{enumerate} \item In isolation, i.e., without performing a subsequent Wannier90 optimisation (not recommended). This can be achieved by setting {\tt num\_iter=0} and {\tt dis\_num\_iter=0} in the \verb#.win# input file. The rationale behind this is that in general the projection functions obtained with the SCDM-\textbf{k} are already well localised with the correct spatial orientations. However, the spreads of the resulting functions are usually larger than the MLWFs ones. diff --git a/doc/user_guide/user_guide.tex b/doc/user_guide/user_guide.tex index 545d2ccce..1458fca86 100644 --- a/doc/user_guide/user_guide.tex +++ b/doc/user_guide/user_guide.tex @@ -82,9 +82,9 @@ \title{{\tt wannier90}: User Guide} -\author{Version 3.0} +\author{Version 3.1} -\date{27th February 2019} +\date{} %\date{\color{red} \today} diff --git a/doc/user_guide/utilities.tex b/doc/user_guide/utilities.tex index bb4a640df..a886d642c 100644 --- a/doc/user_guide/utilities.tex +++ b/doc/user_guide/utilities.tex @@ -198,14 +198,108 @@ \section{$\tt{k\_mapper.py}$} \label{sec:k_mapper} The \wannier\ code requires the definition of a full Monkhorst--Pack grid of $\mathbf{k}$-vectors, which can be obtained by means of the \verb|kmesh.pl| utility. -In order to perform a GW calculation with the Yambo code, you need to perform a nscf calculation on a grid in the irreducible BZ. Moreover, you may need a finer grid to converge the GW calculation than what you need to interpolate the band structure. The \verb|k_mapper.py| tools helps in finding the $\mathbf{k}$-vectors indeces of a full grid needed for interpolation into the reduced grid needed for the GW calculation with Yambo. \newline \newline -Within the \verb|/utility| folder type:\newline -\verb|./k_mapper.py nx ny nz "path_of_the_QE_nscf_output_file_given_to_Yambo"| +In order to perform a GW calculation with the Yambo code, you need to perform a nscf calculation on a grid in the irreducible BZ. Moreover, you may need a finer grid to converge the GW calculation than what you need to interpolate the band structure. The \verb|k_mapper.py| tools helps in finding the $\mathbf{k}$-vectors indexes of a full grid needed for interpolation into the reduced grid needed for the GW calculation with Yambo. \newline \newline +Usage:\newline + +\verb|path/k_mapper.py nx ny nz QE_nscf_output|\newline + +where \verb|path| is the path of \verb|utility| folder, +\verb|QE_nscf_output| is the path of the QE nscf output file given to Yambo. \section{$\tt{gw2wannier90.py}$} This utility allows to sort in energy the input data of \verb|wannier90| (e.g. overlap matrices and energy eigenvalues). \verb|gw2wannier90.py| allows to use \verb|wannier90| at the $G_0W_0$ level, where quasi-particle corrections can change the energy ordering of eigenvalues (Some \verb|wannier90| modules require states to be ordered in energy).\newline \newline -Within the work directory type: -\verb|./gw2wannier90.py seedname options| +Usage: + +\verb|path/gw2wannier90.py seedname options| \newline \newline -NB: Binary files are supported, though not reccommended. +where \verb|path| is the path of \verb|utility| folder.\newline\newline + +Available options are: +\begin{verbatim} +mmn, amn, spn, unk, uhu, uiu, +spn_formatted, unk_formatted, uhu_formatted, uiu_formatted, +write_formatted +\end{verbatim} + +If no options are specified, all the files (\verb|mmn, amn, spn, UNK, uHu, uIu|) are considered. + +Binary (unformatted Fortran) files are supported, though not reccommended, +since they are compiler-dependent. +A safer choice is to use (bigger) formatted files, with options: + +\verb|spn_formatted, uiu_formatted, uhu_formatted, unk_formatted| + +In default, the output format is the same as the input format. +To generate formatted files with unformatted input, use option: +\verb|write_formatted| \label{sec:w90aaa} +\section{$\tt{w90spn2spn.x}$\label{sec:w90spn2spn}} +The interface between ab-initio code and \wannier\ +(e.g. \texttt{pw2wannier90.x}) can produce a +\verb|.spn| file that is used by \postw\ to +calculate some spin related quantities. + +The \verb|.spn| file can be +written in a machine-dependent or a machine-independent format +depending on the input parameter \texttt{spn\_formatted} +(the default is \texttt{false} which means the \verb|.spn| file +is machine-dependent) of the +\texttt{pw2wannier90.x}. If a \verb|.spn| file has been generated +on a machine with machine-dependent format, +and then one wants to continue the calculation +with \postw\ on a different machine +(or with \postw\ compiled with a different compiler), +the file has to be converted first in a machine-independent +``formatted'' format on the first machine. + +To this aim, use the \verb|w90spn2spn.x| executable. Note that this +executable is not compiled by default: you can obtain it by executing +\begin{verbatim} +make w90spn2spn +\end{verbatim} +in the main \wannier\ directory. + +A typical use is the following: +\begin{enumerate} + \item Calculate the \verb|.spn| file, e.g. by \texttt{pw2wannier90.x} + \item At the end of the calculation you will find a \verb|seedname.spn| + file. If the file is ``unformatted'', run (in the folder with this file) the command + \begin{verbatim} + w90spn2spn.x -export seedname + \end{verbatim} + or equivalently + \begin{verbatim} + w90spn2spn.x -u2f seedname + \end{verbatim} + (replacing \verb|seedname| with the seedname of your calculation). + + This command reads the \verb|seedname.spn| file and creates a + formatted file \verb|seedname.spn.fmt| that is safe to be transferred + between different machines. + \item Copy the \verb|seedname.spn.fmt| file on the machine on + which you want to run \postw. + \item On this second machine (after having compiled + \verb|w90spn2spn.x|) run + \begin{verbatim} + w90spn2spn.x -import seedname + \end{verbatim} + or equivalently + \begin{verbatim} + w90spn2spn.x -f2u seedname + \end{verbatim} + + This command reads the \verb|seedname.spn.fmt| file and creates an + unformatted file \verb|seedname.spn| ready to be used by \postw. + + \item Run the \postw\ code. + +\end{enumerate} + +Note if \texttt{spn\_formatted} is set to \texttt{true} in both +\texttt{pw2wannier90.x} and \postw\ input files, then the \verb|.spn| file will +be written and read as ``formatted'', so \texttt{w90spn2spn.x} is not needed. +However, if an ``unformatted'' \verb|seedname.spn| has been created and +you do not want to rerun \texttt{pw2wannier90.x}, then +\texttt{w90spn2spn.x} can be useful. +Also, once a ``formatted'' \verb|seedname.spn| has been generated, the step 4 can be skipped if +\texttt{spn\_formatted} is set to \texttt{true} in \postw\ input file \verb|seedname.win|. \ No newline at end of file diff --git a/doc/user_guide/wannier-pp.tex b/doc/user_guide/wannier-pp.tex index 988171046..41f34af66 100644 --- a/doc/user_guide/wannier-pp.tex +++ b/doc/user_guide/wannier-pp.tex @@ -224,7 +224,7 @@ \subsection{\label{sec:auto-projections-block}{\tt auto\_projections} block} The selected columns of the density matrix (SCDM) method~\cite{LinLin-ArXiv2017} is one way of generating the initial $A_{mn}^{(\mathbf{k})}$ in an automatic way. This has been implemented in the {\tt pw2wannier90} interface code (you need v6.3 with the files provided in the \texttt{pwscf} folder of Wannier90, or v6.4), see for instance Example 27 in the \wannier\ tutorial that shows how to use it. -N.B. Automatic generation of initial projections is not compatible with spinor-WFs yet. +Moreover, also the automatic generation of initial projections with spinor WFs is implemented in the {\tt pw2wannier90} interface. See Example 31 in the \wannier\ tutorial that shows how to use it. diff --git a/doc/wannier90.bib b/doc/wannier90.bib index f5ab57789..fbaed14ea 100644 --- a/doc/wannier90.bib +++ b/doc/wannier90.bib @@ -606,3 +606,73 @@ @article{Marianetti year = {2014}, month = {10} } + +@article{qiao-prb2018, + title = {Calculation of intrinsic spin Hall conductivity by Wannier interpolation}, + author = {Qiao, Junfeng and Zhou, Jiaqi and Yuan, Zhe and Zhao, Weisheng}, + journal = {Phys. Rev. B}, + volume = {98}, + issue = {21}, + pages = {214402}, + numpages = {10}, + year = {2018}, + month = {Dec}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.98.214402}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.98.214402} +} + +@article{Gradhand_2012, + doi = {10.1088/0953-8984/24/21/213202}, + url = {https://doi.org/10.1088%2F0953-8984%2F24%2F21%2F213202}, + year = 2012, + month = {may}, + publisher = {{IOP} Publishing}, + volume = {24}, + number = {21}, + pages = {213202}, + author = {M Gradhand and D V Fedorov and F Pientka and P Zahn and I Mertig and B L Györffy}, + title = {First-principle calculations of the Berry curvature of Bloch states for charge and spin transport of electrons}, + journal = {Journal of Physics: Condensed Matter} +} + +@article{guo-prl2008, + title = {Intrinsic Spin Hall Effect in Platinum: First-Principles Calculations}, + author = {Guo, G. Y. and Murakami, S. and Chen, T.-W. and Nagaosa, N.}, + journal = {Phys. Rev. Lett.}, + volume = {100}, + issue = {9}, + pages = {096401}, + numpages = {4}, + year = {2008}, + month = {Mar}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevLett.100.096401}, + url = {https://link.aps.org/doi/10.1103/PhysRevLett.100.096401} +} + +@misc{vitale2019automated, + title={Automated high-throughput wannierisation}, + author={Valerio Vitale and Giovanni Pizzi and Antimo Marrazzo and Jonathan Yates and Nicola Marzari and Arash Mostofi}, + year={2019}, + eprint={1909.00433}, + archivePrefix={arXiv} +} + +@article{MaterialsCloudArchiveEntry, + title = {Automated high-throughput Wannierisation}, + author = {V. Vitale and G. Pizzi and A. Marrazzo and J. R. Yates and N. Marzari and A. A. Mostofi}, + journal = {Materials Cloud Archive}, + volume = {}, + year = {2019}, + note = {doi:\href{http://doi.org/10.24435/materialscloud:2019.0044/v2}{10.24435/materialscloud:2019.0044/v2}} +} + +@article{Pizzi_AiiDA, +title = "AiiDA: automated interactive infrastructure and database for computational science", +journal = "Computational Materials Science", +volume = "111", +pages = "218 - 230", +year = "2016", +author = "Giovanni Pizzi and Andrea Cepellotti and Riccardo Sabatini and Nicola Marzari and Boris Kozinsky" +} diff --git a/examples/README b/examples/README index 9b813a0e9..63c5e2df1 100644 --- a/examples/README +++ b/examples/README @@ -66,3 +66,9 @@ example26: Gallium Arsenide - Selective localization and constrained centres example27: Silicon - Selected columns of density matrix algorithm for automated MLWFs example28: Diamond - plotting of MLWFs using Gaussian cube format and VESTA + +example29: Platinum - Berry curvature-like term and spin Hall conductivity + +example30: Gallium Arsenide - ac spin Hall conductivity + +example31: Platinum - Selected columns of density matrix algorithm for spinor wavefunctions diff --git a/examples/example01/gaas.win b/examples/example01/gaas.win index 237bfe529..d69f763a6 100644 --- a/examples/example01/gaas.win +++ b/examples/example01/gaas.win @@ -1,7 +1,7 @@ ! Gallium Arsenide: Tutorial Example 1 - num_wann = 4 - num_iter = 20 + num_wann = 4 + num_iter = 20 ! SYSTEM @@ -15,9 +15,9 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac - + begin projections As:sp3 end projections @@ -27,14 +27,14 @@ end projections mp_grid : 2 2 2 begin kpoints -0.0 0.0 0.0 -0.0 0.0 0.5 -0.0 0.5 0.0 -0.0 0.5 0.5 -0.5 0.0 0.0 -0.5 0.0 0.5 -0.5 0.5 0.0 -0.5 0.5 0.5 +0.0 0.0 0.0 +0.0 0.0 0.5 +0.0 0.5 0.0 +0.0 0.5 0.5 +0.5 0.0 0.0 +0.5 0.0 0.5 +0.5 0.5 0.0 +0.5 0.5 0.5 end kpoints !We set this flag to read the bloch states from diff --git a/examples/example02/lead.win b/examples/example02/lead.win index d95d45823..d9ddfec80 100644 --- a/examples/example02/lead.win +++ b/examples/example02/lead.win @@ -1,13 +1,13 @@ ! Lead : Tutorial Example 2 - num_wann = 4 - num_iter = 20 + num_wann = 4 + num_iter = 20 ! SYSTEM begin unit_cell_cart bohr --4.67775 0.00000 4.67775 +-4.67775 0.00000 4.67775 0.00000 4.67775 4.67775 -4.67775 4.67775 0.00000 @@ -16,7 +16,7 @@ end unit_cell_cart begin atoms_frac Pb 0.00 0.00 0.00 end atoms_frac - + begin projections Pb:sp3 end projections @@ -26,69 +26,68 @@ end projections mp_grid : 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 end kpoints - diff --git a/examples/example03/silicon.win b/examples/example03/silicon.win index 84fced4b2..8a2ec5494 100644 --- a/examples/example03/silicon.win +++ b/examples/example03/silicon.win @@ -1,4 +1,4 @@ -num_bands = 12 +num_bands = 12 num_wann = 8 dis_win_max = 17.0d0 @@ -11,17 +11,17 @@ num_print_cycles = 10 Begin Atoms_Frac Si -0.25 0.75 -0.25 -Si 0.00 0.00 0.00 +Si 0.00 0.00 0.00 End Atoms_Frac - -Begin Projections -Si : sp3 -End Projections - + +Begin Projections +Si : sp3 +End Projections + begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -37,70 +37,68 @@ mp_grid = 4 4 4 begin 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0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 End Kpoints - - diff --git a/examples/example04/copper.win b/examples/example04/copper.win index aeda6d568..064cd3c6d 100644 --- a/examples/example04/copper.win +++ b/examples/example04/copper.win @@ -1,6 +1,6 @@ num_bands = 12 - num_wann = 7 - num_iter = 200 + num_wann = 7 + num_iter = 200 dis_win_max = 38.0 dis_froz_max = 13.0 @@ -19,7 +19,7 @@ end unit_cell_cart begin atoms_frac Cu 0.00 0.00 0.00 end atoms_frac - + begin projections Cu:d f=0.25,0.25,0.25:s @@ -41,69 +41,68 @@ end kpoint_path mp_grid : 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 end kpoints - diff --git a/examples/example05/diamond.win b/examples/example05/diamond.win index f2e334a8e..efb76f983 100644 --- a/examples/example05/diamond.win +++ b/examples/example05/diamond.win @@ -1,4 +1,4 @@ -num_wann = 4 +num_wann = 4 num_iter = 20 wannier_plot=.true. diff --git a/examples/example06/copper.win b/examples/example06/copper.win index 743b06c4f..fde1d3c93 100644 --- a/examples/example06/copper.win +++ b/examples/example06/copper.win @@ -1,6 +1,6 @@ num_bands = 12 -num_wann = 7 -num_iter = 200 +num_wann = 7 +num_iter = 200 dis_win_max = 38.0 dis_froz_max = 13.0 @@ -14,7 +14,7 @@ W 0.50 0.75 0.25 L 0.00 0.50 0.00 L 0.00 0.50 0.00 G 0.00 0.00 0.00 G 0.00 0.00 0.00 K 0.00 0.50 -0.50 End Kpoint_Path - + ! bands_plot = .true. ! fermi_surface_plot = .true. @@ -31,7 +31,7 @@ end unit_cell_cart begin atoms_frac Cu 0.00 0.00 0.00 end atoms_frac - + begin projections Cu:d f=0.25,0.25,0.25:s @@ -43,69 +43,68 @@ end projections mp_grid : 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 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0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 end kpoints - diff --git a/examples/example07/silane.win b/examples/example07/silane.win index 4b50fd768..37a3ebe3a 100644 --- a/examples/example07/silane.win +++ b/examples/example07/silane.win @@ -1,4 +1,4 @@ -num_wann = 4 +num_wann = 4 num_iter = 20 begin atoms_cart @@ -20,7 +20,7 @@ bohr 0.0 0.0 12.0 end unit_cell_cart -mp_grid : 1 1 1 +mp_grid : 1 1 1 gamma_only : true begin kpoints diff --git a/examples/example08/iron_dn.win b/examples/example08/iron_dn.win index d0be47db9..e87068c72 100644 --- a/examples/example08/iron_dn.win +++ b/examples/example08/iron_dn.win @@ -1,13 +1,13 @@ -num_bands = 14 -num_wann = 9 +num_bands = 14 +num_wann = 9 bands_plot = true dis_win_max = 70.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 num_iter = 400 -mp_grid = 8 8 8 +mp_grid = 8 8 8 dis_mix_ratio = 1.0 @@ -19,16 +19,16 @@ begin projections Fe:s;p;d end projections -begin kpoint_path -G 0.0000 0.0000 0.0000 H 0.500 -0.5000 -0.5000 -H 0.500 -0.5000 -0.5000 P 0.7500 0.2500 -0.2500 -P 0.7500 0.2500 -0.2500 N 0.5000 0.0000 -0.5000 -N 0.5000 0.0000 -0.5000 G 0.0000 0.0000 0.000 -G 0.0000 0.0000 0.000 H 0.5 0.5 0.5 -H 0.5 0.5 0.5 N 0.5 0.0 0.0 -N 0.5 0.0 0.0 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 P 0.75 0.25 -0.25 -P 0.75 0.25 -0.25 N 0.5 0.0 0.0 +begin kpoint_path +G 0.0000 0.0000 0.0000 H 0.500 -0.5000 -0.5000 +H 0.500 -0.5000 -0.5000 P 0.7500 0.2500 -0.2500 +P 0.7500 0.2500 -0.2500 N 0.5000 0.0000 -0.5000 +N 0.5000 0.0000 -0.5000 G 0.0000 0.0000 0.000 +G 0.0000 0.0000 0.000 H 0.5 0.5 0.5 +H 0.5 0.5 0.5 N 0.5 0.0 0.0 +N 0.5 0.0 0.0 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 P 0.75 0.25 -0.25 +P 0.75 0.25 -0.25 N 0.5 0.0 0.0 end kpoint_path begin unit_cell_cart @@ -39,518 +39,516 @@ bohr end unit_cell_cart begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.12500000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.37500000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.62500000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.00000000 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0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 End Kpoints - - diff --git a/examples/example11/silicon.win b/examples/example11/silicon.win index ecd812932..618a2dcde 100644 --- a/examples/example11/silicon.win +++ b/examples/example11/silicon.win @@ -53,7 +53,7 @@ end atoms_frac !! begin kpoint_path !! L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 !! G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -!! X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +!! X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 !! K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 !! end kpoint_path @@ -68,68 +68,68 @@ end atoms_frac mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/examples/example12/benzene.win b/examples/example12/benzene.win index e5775743d..ee12d5ab1 100644 --- a/examples/example12/benzene.win +++ b/examples/example12/benzene.win @@ -75,4 +75,3 @@ bohr 0.000 30.0000000 0.000 0.000 0.0000000 30.000 end_unit_cell_cart - diff --git a/examples/example13/cnt55.win b/examples/example13/cnt55.win index 2b2e83c35..609be182e 100644 --- a/examples/example13/cnt55.win +++ b/examples/example13/cnt55.win @@ -55,36 +55,36 @@ c= -3.3780, -0.7128, 0.6157 :pz :z= -3.3780, -0.7128, 0.0000 :x=0,0,1 c= -1.7172, -2.9575, 0.6157 :pz :z= -1.7172, -2.9575, 0.0000 :x=0,0,1 c= -0.3593, -3.3906, 0.6157 :pz :z= -0.3593, -3.3906, 0.0000 :x=0,0,1 c= 2.3031, -2.5403, 0.6157 :pz :z= 2.3031, -2.5403, 0.0000 :x=0,0,1 -c= -2.7274, -1.9677, -0.6157 :s -c= 1.0382, -3.1740, -0.6157 :s -c= 3.3780, 0.0000, -0.6157 :s -c= 1.0382, 3.1740, -0.6157 :s -c= -2.7274, 1.9677, -0.6157 :s -c= -3.2649, -1.0539, 0.0000 :s -c= -2.0101, -2.7489, 0.0000 :s -c= 0.0000, -3.3906, 0.0000 :s -c= 2.0101, -2.7489, 0.0000 :s -c= 3.2649, -1.0539, 0.0000 :s -c= 3.2649, 1.0539, 0.0000 :s -c= 2.0101, 2.7489, 0.0000 :s -c= 0.0000, 3.3906, 0.0000 :s -c= -2.0101, 2.7489, 0.0000 :s -c= -3.2649, 1.0539, 0.0000 :s -c= -1.0382, -3.1740, 0.6157 :s -c= 2.7274, -1.9677, 0.6157 :s -c= 2.7274, 1.9677, 0.6157 :s -c= -1.0382, 3.1740, 0.6157 :s -c= -3.3780, 0.0000, 0.6157 :s -c= -3.2649, -1.0539, 1.2314 :s -c= -2.0101, -2.7489, 1.2314 :s -c= 0.0000, -3.3906, 1.2314 :s -c= 2.0101, -2.7489, 1.2314 :s -c= 3.2649, -1.0539, 1.2314 :s -c= 3.2649, 1.0539, 1.2314 :s -c= 2.0101, 2.7489, 1.2314 :s -c= 0.0000, 3.3906, 1.2314 :s -c= -2.0101, 2.7489, 1.2314 :s -c= -3.2649, 1.0539, 1.2314 :s +c= -2.7274, -1.9677, -0.6157 :s +c= 1.0382, -3.1740, -0.6157 :s +c= 3.3780, 0.0000, -0.6157 :s +c= 1.0382, 3.1740, -0.6157 :s +c= -2.7274, 1.9677, -0.6157 :s +c= -3.2649, -1.0539, 0.0000 :s +c= -2.0101, -2.7489, 0.0000 :s +c= 0.0000, -3.3906, 0.0000 :s +c= 2.0101, -2.7489, 0.0000 :s +c= 3.2649, -1.0539, 0.0000 :s +c= 3.2649, 1.0539, 0.0000 :s +c= 2.0101, 2.7489, 0.0000 :s +c= 0.0000, 3.3906, 0.0000 :s +c= -2.0101, 2.7489, 0.0000 :s +c= -3.2649, 1.0539, 0.0000 :s +c= -1.0382, -3.1740, 0.6157 :s +c= 2.7274, -1.9677, 0.6157 :s +c= 2.7274, 1.9677, 0.6157 :s +c= -1.0382, 3.1740, 0.6157 :s +c= -3.3780, 0.0000, 0.6157 :s +c= -3.2649, -1.0539, 1.2314 :s +c= -2.0101, -2.7489, 1.2314 :s +c= 0.0000, -3.3906, 1.2314 :s +c= 2.0101, -2.7489, 1.2314 :s +c= 3.2649, -1.0539, 1.2314 :s +c= 3.2649, 1.0539, 1.2314 :s +c= 2.0101, 2.7489, 1.2314 :s +c= 0.0000, 3.3906, 1.2314 :s +c= -2.0101, 2.7489, 1.2314 :s +c= -3.2649, 1.0539, 1.2314 :s End Projections Begin Unit_Cell_Cart @@ -101,7 +101,7 @@ Begin KPoints 0.0 0.0 0.6 0.0 0.0 0.8 End KPoints - + Begin Atoms_Cart Ang C 3.378034423 -0.712837316 -0.615700000 @@ -125,4 +125,3 @@ C -1.717153078 -2.957521008 0.615700000 C -0.359290473 -3.390555052 0.615700000 C 2.303060204 -2.540325691 0.615700000 End Atoms_Cart - diff --git a/examples/example14/defected/Na_13chain.win b/examples/example14/defected/Na_13chain.win index dcc25cbee..f07ce8c5a 100644 --- a/examples/example14/defected/Na_13chain.win +++ b/examples/example14/defected/Na_13chain.win @@ -1,64 +1,63 @@ -num_bands = 39 -num_wann = 13 -conv_tol = 1.0d-10 -conv_window = 10 - -dis_win_max = 0.0 -dis_froz_max = -2.7545 -dis_conv_tol = 1.0d-10 -dis_conv_window = 10 -dis_mix_ratio = 0.5 - -guiding_centres = .true. -num_print_cycles = 10 +num_bands = 39 +num_wann = 13 +conv_tol = 1.0d-10 +conv_window = 10 + +dis_win_max = 0.0 +dis_froz_max = -2.7545 +dis_conv_tol = 1.0d-10 +dis_conv_window = 10 +dis_mix_ratio = 0.5 + +guiding_centres = .true. +num_print_cycles = 10 gamma_only = .true. translate_home_cell=.true. -begin unit_cell_cart -ang - 42.25 0.00 0.00 - 0.00 10.00 0.00 - 0.00 0.00 10.00 -end unit_cell_cart - -begin atoms_frac - Na 0.0385 0.5 0.5 - Na 0.1154 0.5 0.5 - Na 0.1923 0.5 0.5 - Na 0.2692 0.5 0.5 - Na 0.3462 0.5 0.5 - Na 0.4231 0.5 0.5 - Na 0.4500 0.5 0.5 - Na 0.5769 0.5 0.5 - Na 0.6538 0.5 0.5 - Na 0.7308 0.5 0.5 - Na 0.8077 0.5 0.5 - Na 0.8846 0.5 0.5 - Na 0.9615 0.5 0.5 -end atoms_frac - -begin projections -Na:sp-1 -end projections - -mp_grid : 1 1 1 - -begin kpoints - 0.00 0.00 0.00 -end kpoints - -transport = .true. -transport_mode = lcr -tran_read_ht=.false. -one_dim_axis = x -fermi_energy = -2.7545 -tran_win_min = -5.0 -tran_win_max = 5.0 -tran_energy_step = 0.01 -translation_centre_frac = 0.5 0.5 0.5 +begin unit_cell_cart +ang + 42.25 0.00 0.00 + 0.00 10.00 0.00 + 0.00 0.00 10.00 +end unit_cell_cart + +begin atoms_frac + Na 0.0385 0.5 0.5 + Na 0.1154 0.5 0.5 + Na 0.1923 0.5 0.5 + Na 0.2692 0.5 0.5 + Na 0.3462 0.5 0.5 + Na 0.4231 0.5 0.5 + Na 0.4500 0.5 0.5 + Na 0.5769 0.5 0.5 + Na 0.6538 0.5 0.5 + Na 0.7308 0.5 0.5 + Na 0.8077 0.5 0.5 + Na 0.8846 0.5 0.5 + Na 0.9615 0.5 0.5 +end atoms_frac + +begin projections +Na:sp-1 +end projections + +mp_grid : 1 1 1 + +begin kpoints + 0.00 0.00 0.00 +end kpoints + +transport = .true. +transport_mode = lcr +tran_read_ht=.false. +one_dim_axis = x +fermi_energy = -2.7545 +tran_win_min = -5.0 +tran_win_max = 5.0 +tran_energy_step = 0.01 +translation_centre_frac = 0.5 0.5 0.5 tran_num_ll = 3 tran_num_cell_ll = 3 dist_cutoff = 9.76 dist_cutoff_mode = one_dim - diff --git a/examples/example14/periodic/Na_chain.win b/examples/example14/periodic/Na_chain.win index de533e954..0e5beae4f 100644 --- a/examples/example14/periodic/Na_chain.win +++ b/examples/example14/periodic/Na_chain.win @@ -1,54 +1,54 @@ -num_bands = 9 -num_wann = 3 -conv_tol = 1.0d-10 -conv_window = 10 - -dis_win_max = 0.0 -dis_froz_max = -2.740 -dis_conv_tol = 1.0d-10 -dis_conv_window = 10 -dis_mix_ratio = 0.5 - -guiding_centres = .true. -num_print_cycles = 10 +num_bands = 9 +num_wann = 3 +conv_tol = 1.0d-10 +conv_window = 10 + +dis_win_max = 0.0 +dis_froz_max = -2.740 +dis_conv_tol = 1.0d-10 +dis_conv_window = 10 +dis_mix_ratio = 0.5 + +guiding_centres = .true. +num_print_cycles = 10 gamma_only = .false. translate_home_cell=.true. -begin unit_cell_cart -ang - 9.75 0.00 0.00 - 0.00 10.00 0.00 - 0.00 0.00 10.00 -end unit_cell_cart +begin unit_cell_cart +ang + 9.75 0.00 0.00 + 0.00 10.00 0.00 + 0.00 0.00 10.00 +end unit_cell_cart -begin atoms_frac +begin atoms_frac Na 0.166666667 0.5 0.5 Na 0.500000000 0.5 0.5 Na 0.833333333 0.5 0.5 -end atoms_frac - -begin projections -Na:sp-1 -end projections - -mp_grid : 4 1 1 - -begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.00000000 -end kpoints - -transport = .true. -transport_mode = bulk -tran_read_ht=.false. -one_dim_axis = x -fermi_energy = -2.740 -tran_win_min = -5.0 -tran_win_max = 5.0 -tran_energy_step = 0.01 -translation_centre_frac = 0.5 0.5 0.5 +end atoms_frac + +begin projections +Na:sp-1 +end projections + +mp_grid : 4 1 1 + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.00000000 +end kpoints + +transport = .true. +transport_mode = bulk +tran_read_ht=.false. +one_dim_axis = x +fermi_energy = -2.740 +tran_win_min = -5.0 +tran_win_max = 5.0 +tran_energy_step = 0.01 +translation_centre_frac = 0.5 0.5 0.5 tran_num_bb = 3 dist_cutoff_mode = one_dim diff --git a/examples/example15/defected/cnt+si.win b/examples/example15/defected/cnt+si.win index eaa44fc4d..61451b1bc 100644 --- a/examples/example15/defected/cnt+si.win +++ b/examples/example15/defected/cnt+si.win @@ -821,4 +821,3 @@ c=-1.58342228,-1.15042363,46.15:pz:z=-0.809016993454,-0.587785253559,0.0:x=0,0,1 c=-0.60481349,-1.86142453,44.02:pz:z=-0.309016993059,-0.951056516723,0.0:x=0,0,1 c=0.60481349,-1.86142453,46.15:pz:z=0.309016993059,-0.951056516723,0.0:x=0,0,1 end projections - diff --git a/examples/example15/periodic/cnt.win b/examples/example15/periodic/cnt.win index 1ad92399d..96f16b2e3 100644 --- a/examples/example15/periodic/cnt.win +++ b/examples/example15/periodic/cnt.win @@ -130,4 +130,3 @@ c=-1.58342228,-1.15042363,3.55:pz:z=-0.809016993454,-0.587785253559,0.0:x=0,0,1 c=-0.60481349,-1.86142453,1.42:pz:z=-0.309016993059,-0.951056516723,0.0:x=0,0,1 c=0.60481349,-1.86142453,3.55:pz:z=0.309016993059,-0.951056516723,0.0:x=0,0,1 end projections - diff --git a/examples/example16-noqe/Si.win b/examples/example16-noqe/Si.win index 1d9bccf2d..1a3a1a83e 100644 --- a/examples/example16-noqe/Si.win +++ b/examples/example16-noqe/Si.win @@ -21,7 +21,7 @@ boltz_relax_time = 10. #bands_plot = true #bands_plot_format = xmgr -num_bands = 12 +num_bands = 12 num_wann = 8 dis_win_max = 17.d0 dis_froz_max = 6.4d0 @@ -39,18 +39,18 @@ bohr end unit_cell_cart begin atoms_frac -Si 0.00 0.00 0.00 +Si 0.00 0.00 0.00 Si -0.25 0.75 -0.25 End atoms_frac - -begin projections -Si : sp3 -end projections - + +begin projections +Si : sp3 +end projections + begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -58,68 +58,68 @@ end kpoint_path mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 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- -begin projections -Si : sp3 -end projections - + +begin projections +Si : sp3 +end projections + begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -58,68 +58,68 @@ end kpoint_path mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 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0.75000000 +end kpoints diff --git a/examples/example17/Fe.win b/examples/example17/Fe.win index 5db995784..994e9bb68 100644 --- a/examples/example17/Fe.win +++ b/examples/example17/Fe.win @@ -1,13 +1,13 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = true @@ -53,516 +53,516 @@ end atoms_frac mp_grid = 8 8 8 begin kpoints - 0.00000000 0.00000000 0.00000000 1.953125e-03 - 0.00000000 0.00000000 0.12500000 1.953125e-03 - 0.00000000 0.00000000 0.25000000 1.953125e-03 - 0.00000000 0.00000000 0.37500000 1.953125e-03 - 0.00000000 0.00000000 0.50000000 1.953125e-03 - 0.00000000 0.00000000 0.62500000 1.953125e-03 - 0.00000000 0.00000000 0.75000000 1.953125e-03 - 0.00000000 0.00000000 0.87500000 1.953125e-03 - 0.00000000 0.12500000 0.00000000 1.953125e-03 - 0.00000000 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ed148b4eb..693e8c322 100644 --- a/examples/example18/Fe.win +++ b/examples/example18/Fe.win @@ -1,13 +1,13 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = T @@ -15,7 +15,7 @@ begin projections Fe: sp3d2;dxy;dxz;dyz end projections -#fermi_energy = +#fermi_energy = kpath = true kpath_task = curv @@ -40,7 +40,7 @@ end kpoint_path #kslice_b2 = 0.5 0.5 0.5 #berry = true -#berry_task = ahc +#berry_task = ahc #berry_kmesh = 25 25 25 begin unit_cell_cart @@ -57,516 +57,516 @@ end atoms_frac mp_grid = 8 8 8 begin kpoints - 0.00000000 0.00000000 0.00000000 1.953125e-03 - 0.00000000 0.00000000 0.12500000 1.953125e-03 - 0.00000000 0.00000000 0.25000000 1.953125e-03 - 0.00000000 0.00000000 0.37500000 1.953125e-03 - 0.00000000 0.00000000 0.50000000 1.953125e-03 - 0.00000000 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0.87500000 0.62500000 1.953125e-03 + 0.87500000 0.87500000 0.75000000 1.953125e-03 + 0.87500000 0.87500000 0.87500000 1.953125e-03 end kpoints diff --git a/examples/example20/LaVO3.win b/examples/example20/LaVO3.win index c340cbd01..2a1869452 100644 --- a/examples/example20/LaVO3.win +++ b/examples/example20/LaVO3.win @@ -1,22 +1,22 @@ - conv_tol = 1d-12 - conv_window = 5 - num_iter = 400 - iprint = 2 + conv_tol = 1d-12 + conv_window = 5 + num_iter = 400 + iprint = 2 Begin Projections - V:l=2,mr=2,3,5 + V:l=2,mr=2,3,5 End Projections - dis_conv_tol = 1d-12 - dis_conv_window = 9 - dis_num_iter = 200 + dis_conv_tol = 1d-12 + dis_conv_window = 9 + dis_num_iter = 200 - num_wann = 3 + num_wann = 3 num_bands = 6 exclude_bands : 1-20,27-40 - - dis_win_min = 15.0 - dis_win_max = 18.5 + + dis_win_min = 15.0 + dis_win_max = 18.5 dis_spheres_first_wann = 1 dis_spheres_num = 1 @@ -29,7 +29,7 @@ Begin Unit_Cell_Cart Ang 3.7201157722 0.0000000000 0.0000000000 0.0000000000 3.7201157722 0.0000000000 - 0.0000000000 0.0000000000 4.0549261917 + 0.0000000000 0.0000000000 4.0549261917 End Unit_Cell_Cart Begin Atoms_Cart @@ -41,7 +41,7 @@ O 1.8600578861 0.0000000000 2.0274630959 O 1.8600578861 1.8600578861 0.0000000000 End Atoms_Cart -mp_grid = 6 6 6 +mp_grid = 6 6 6 Begin Kpoints 0.0000000000000000 0.0000000000000000 0.0000000000000000 @@ -263,9 +263,9 @@ Begin Kpoints End Kpoints - write_hr = true - bands_plot= true - bands_num_points = 30 + write_hr = true + bands_plot= true + bands_num_points = 30 begin kpoint_path G 0.00000 0.00000 0.00000 M 0.50000 0.50000 0.00000 M 0.50000 0.50000 0.00000 X 0.50000 0.00000 0.00000 @@ -275,4 +275,3 @@ Z 0.00000 0.00000 0.50000 A 0.50000 0.50000 0.50000 A 0.50000 0.50000 0.50000 R 0.50000 0.00000 0.50000 R 0.50000 0.00000 0.50000 X 0.50000 0.00000 0.00000 end kpoint_path - diff --git a/examples/example20/SrMnO3/SrMnO3-d.win b/examples/example20/SrMnO3/SrMnO3-d.win index 5fd629ea9..27a133694 100644 --- a/examples/example20/SrMnO3/SrMnO3-d.win +++ b/examples/example20/SrMnO3/SrMnO3-d.win @@ -1,22 +1,22 @@ - conv_tol = 1d-12 - conv_window = 5 - num_iter = 400 - iprint = 2 + conv_tol = 1d-12 + conv_window = 5 + num_iter = 400 + iprint = 2 Begin Projections - Mn:l=2,mr=1,2,3,4,5 + Mn:l=2,mr=1,2,3,4,5 End Projections - dis_conv_tol = 1d-12 - dis_conv_window = 9 - dis_num_iter = 200 + dis_conv_tol = 1d-12 + dis_conv_window = 9 + dis_num_iter = 200 num_wann = 5 num_bands = 9 exclude_bands : 1-16,26-40 - - dis_win_min = 10.3 - dis_win_max = 17.7 + + dis_win_min = 10.3 + dis_win_max = 17.7 dis_spheres_first_wann = 5 dis_spheres_num = 1 @@ -35,13 +35,13 @@ End Unit_Cell_Cart Begin Atoms_Cart Ang Sr 0.0000000000 0.0000000000 0.0000000000 -Mn 1.8230154816 1.8230154816 2.0235471845 +Mn 1.8230154816 1.8230154816 2.0235471845 O 0.0000000000 1.8230154816 2.0235471845 O 1.8230154816 0.0000000000 2.0235471845 O 1.8230154816 1.8230154816 0.0000000000 End Atoms_Cart -mp_grid = 6 6 6 +mp_grid = 6 6 6 Begin Kpoints 0.0000000000000000 0.0000000000000000 0.0000000000000000 @@ -263,9 +263,9 @@ Begin Kpoints End Kpoints - write_hr = true - bands_plot= true - bands_num_points = 30 + write_hr = true + bands_plot= true + bands_num_points = 30 begin kpoint_path G 0.00000 0.00000 0.00000 M 0.50000 0.50000 0.00000 M 0.50000 0.50000 0.00000 X 0.50000 0.00000 0.00000 @@ -275,4 +275,3 @@ Z 0.00000 0.00000 0.50000 A 0.50000 0.50000 0.50000 A 0.50000 0.50000 0.50000 R 0.50000 0.00000 0.50000 R 0.50000 0.00000 0.50000 X 0.50000 0.00000 0.00000 end kpoint_path - diff --git a/examples/example20/SrMnO3/SrMnO3-eg.win b/examples/example20/SrMnO3/SrMnO3-eg.win index e7b8fd519..0aec18892 100644 --- a/examples/example20/SrMnO3/SrMnO3-eg.win +++ b/examples/example20/SrMnO3/SrMnO3-eg.win @@ -1,20 +1,20 @@ - conv_tol = 1d-12 - conv_window = 5 - num_iter = 400 - iprint = 2 + conv_tol = 1d-12 + conv_window = 5 + num_iter = 400 + iprint = 2 Begin Projections Mn:l=2,mr=1,4 End Projections - dis_conv_tol = 1d-12 - dis_conv_window = 9 - dis_num_iter = 200 + dis_conv_tol = 1d-12 + dis_conv_window = 9 + dis_num_iter = 200 num_wann = 2 num_bands = 5 exclude_bands : 1-20,26-40 - + dis_win_min = 12.1 dis_win_max = 17.6 dis_spheres_first_wann = 4 @@ -36,13 +36,13 @@ End Unit_Cell_Cart Begin Atoms_Cart Ang Sr 0.0000000000 0.0000000000 0.0000000000 -Mn 1.8230154816 1.8230154816 2.0235471845 +Mn 1.8230154816 1.8230154816 2.0235471845 O 0.0000000000 1.8230154816 2.0235471845 O 1.8230154816 0.0000000000 2.0235471845 O 1.8230154816 1.8230154816 0.0000000000 End Atoms_Cart -mp_grid = 6 6 6 +mp_grid = 6 6 6 Begin Kpoints 0.0000000000000000 0.0000000000000000 0.0000000000000000 @@ -264,9 +264,9 @@ Begin Kpoints End Kpoints - write_hr = true - bands_plot= true - bands_num_points = 30 + write_hr = true + bands_plot= true + bands_num_points = 30 begin kpoint_path G 0.00000 0.00000 0.00000 M 0.50000 0.50000 0.00000 M 0.50000 0.50000 0.00000 X 0.50000 0.00000 0.00000 @@ -276,4 +276,3 @@ Z 0.00000 0.00000 0.50000 A 0.50000 0.50000 0.50000 A 0.50000 0.50000 0.50000 R 0.50000 0.00000 0.50000 R 0.50000 0.00000 0.50000 X 0.50000 0.00000 0.00000 end kpoint_path - diff --git a/examples/example20/SrMnO3/SrMnO3-t2g.win b/examples/example20/SrMnO3/SrMnO3-t2g.win index 5709951e0..fd531b8a1 100644 --- a/examples/example20/SrMnO3/SrMnO3-t2g.win +++ b/examples/example20/SrMnO3/SrMnO3-t2g.win @@ -1,20 +1,20 @@ - conv_tol = 1d-12 - conv_window = 5 - num_iter = 400 - iprint = 2 + conv_tol = 1d-12 + conv_window = 5 + num_iter = 400 + iprint = 2 Begin Projections Mn:l=2,mr=2,3,5 End Projections - dis_conv_tol = 1d-12 - dis_conv_window = 9 - dis_num_iter = 200 + dis_conv_tol = 1d-12 + dis_conv_window = 9 + dis_num_iter = 200 num_wann = 3 num_bands = 8 exclude_bands : 1-16,25-40 - + dis_win_min = 10.3 dis_win_max = 13.2 dis_spheres_first_wann = 5 @@ -37,13 +37,13 @@ End Unit_Cell_Cart Begin Atoms_Cart Ang Sr 0.0000000000 0.0000000000 0.0000000000 -Mn 1.8230154816 1.8230154816 2.0235471845 +Mn 1.8230154816 1.8230154816 2.0235471845 O 0.0000000000 1.8230154816 2.0235471845 O 1.8230154816 0.0000000000 2.0235471845 O 1.8230154816 1.8230154816 0.0000000000 End Atoms_Cart -mp_grid = 6 6 6 +mp_grid = 6 6 6 Begin Kpoints 0.0000000000000000 0.0000000000000000 0.0000000000000000 @@ -265,9 +265,9 @@ Begin Kpoints End Kpoints - write_hr = true - bands_plot= true - bands_num_points = 30 + write_hr = true + bands_plot= true + bands_num_points = 30 begin kpoint_path G 0.00000 0.00000 0.00000 M 0.50000 0.50000 0.00000 M 0.50000 0.50000 0.00000 X 0.50000 0.00000 0.00000 @@ -277,4 +277,3 @@ Z 0.00000 0.00000 0.50000 A 0.50000 0.50000 0.50000 A 0.50000 0.50000 0.50000 R 0.50000 0.00000 0.50000 R 0.50000 0.00000 0.50000 X 0.50000 0.00000 0.00000 end kpoint_path - diff --git a/examples/example21/atom_centered_As_sp/GaAs.win b/examples/example21/atom_centered_As_sp/GaAs.win index 25c1f5162..63ace0abb 100644 --- a/examples/example21/atom_centered_As_sp/GaAs.win +++ b/examples/example21/atom_centered_As_sp/GaAs.win @@ -1,4 +1,4 @@ -num_bands = 4 +num_bands = 4 num_wann = 4 !=========== additional input for symmetry-adapted mode @@ -37,74 +37,74 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 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0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/examples/example21/atom_centered_Ga_p/GaAs.win b/examples/example21/atom_centered_Ga_p/GaAs.win index f87686d5c..3010edaec 100644 --- a/examples/example21/atom_centered_Ga_p/GaAs.win +++ b/examples/example21/atom_centered_Ga_p/GaAs.win @@ -1,4 +1,4 @@ -num_bands = 4 +num_bands = 4 num_wann = 3 !=========== additional input for symmetry-adapted mode @@ -39,74 +39,74 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/examples/example21/atom_centered_Ga_s/GaAs.win b/examples/example21/atom_centered_Ga_s/GaAs.win index 1245489e5..851a6b8ff 100644 --- a/examples/example21/atom_centered_Ga_s/GaAs.win +++ b/examples/example21/atom_centered_Ga_s/GaAs.win @@ -1,4 +1,4 @@ -num_bands = 4 +num_bands = 4 num_wann = 1 !=========== additional input for symmetry-adapted mode @@ -39,74 +39,74 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/examples/example21/atom_centered_Ga_sp/GaAs.win b/examples/example21/atom_centered_Ga_sp/GaAs.win index 5cb947eae..2a0a5a28f 100644 --- a/examples/example21/atom_centered_Ga_sp/GaAs.win +++ b/examples/example21/atom_centered_Ga_sp/GaAs.win @@ -1,4 +1,4 @@ -num_bands = 4 +num_bands = 4 num_wann = 4 !=========== additional input for symmetry-adapted mode @@ -37,74 +37,74 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/examples/example21/bond_centered/GaAs.win b/examples/example21/bond_centered/GaAs.win index 5052277f1..ed0e2b429 100644 --- a/examples/example21/bond_centered/GaAs.win +++ b/examples/example21/bond_centered/GaAs.win @@ -1,4 +1,4 @@ -num_bands = 4 +num_bands = 4 num_wann = 4 !=========== additional input for symmetry-adapted mode @@ -39,74 +39,74 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 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0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/examples/example22/s_at_0.00/Cu.win b/examples/example22/s_at_0.00/Cu.win index 51b345ba3..f40686bb1 100644 --- a/examples/example22/s_at_0.00/Cu.win +++ b/examples/example22/s_at_0.00/Cu.win @@ -41,71 +41,71 @@ begin atoms_frac Cu 0.0 0.0 0.0 end atoms_frac -mp_grid = 4 4 4 +mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 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0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/examples/example22/s_at_0.25/Cu.win b/examples/example22/s_at_0.25/Cu.win index 56dba2aa7..1294cfda9 100644 --- a/examples/example22/s_at_0.25/Cu.win +++ b/examples/example22/s_at_0.25/Cu.win @@ -41,71 +41,71 @@ begin atoms_frac Cu 0.0 0.0 0.0 end atoms_frac -mp_grid = 4 4 4 +mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 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-41,71 +41,71 @@ begin atoms_frac Cu 0.0 0.0 0.0 end atoms_frac -mp_grid = 4 4 4 +mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 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+0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/examples/example23/INPUTS/silicon.gw.win b/examples/example23/INPUTS/silicon.gw.win index dfa2c2369..571181e7a 100644 --- a/examples/example23/INPUTS/silicon.gw.win +++ b/examples/example23/INPUTS/silicon.gw.win @@ -53,7 +53,7 @@ end atoms_frac begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 - X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 + X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -68,68 +68,68 @@ end atoms_frac mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/examples/example23/INPUTS/silicon.win b/examples/example23/INPUTS/silicon.win index 3b3a5074d..791036169 100644 --- a/examples/example23/INPUTS/silicon.win +++ b/examples/example23/INPUTS/silicon.win @@ -53,7 +53,7 @@ end atoms_frac begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 - X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 + X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -68,68 +68,68 @@ end atoms_frac mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/examples/example24/input/Te.win b/examples/example24/input/Te.win index 062bb0d86..bf28165af 100644 --- a/examples/example24/input/Te.win +++ b/examples/example24/input/Te.win @@ -12,22 +12,22 @@ dis_froz_max=8 bands_plot=true bands_num_points=200 begin kpoint_path -A 0.0 0.0 0.5 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 -A 0.0 0.0 0.5 L 0.5 0.0 0.5 -L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 -K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 M 0.5 0.0 0.0 -M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 +A 0.0 0.0 0.5 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 +A 0.0 0.0 0.5 L 0.5 0.0 0.5 +L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 +K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 M 0.5 0.0 0.0 +M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 end kpoint_path num_bands=14 num_wann=9 Begin Projections -f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 +f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 f= -0.274036, 0.000000, 0.3333333333333333357 :px,py,pz:z= 0,0,1:x=-1,0,0 f= -0.000000, -0.274036, 0.6666666666666666643 :px,py,pz:z= 0,0,1:x=0.5,-0.866025404,0 end projections @@ -41,9 +41,9 @@ begin unit_cell_cart end unit_cell_cart begin atoms_frac -Te 0.274036 0.274036 0.00000000000000000000000000 -Te -0.274036 0.000000 0.33333333333333333333333357 -Te -0.000000 -0.274036 0.66666666666666666666666643 +Te 0.274036 0.274036 0.00000000000000000000000000 +Te -0.274036 0.000000 0.33333333333333333333333357 +Te -0.000000 -0.274036 0.66666666666666666666666643 end atoms_frac mp_grid = 3 3 4 @@ -85,4 +85,4 @@ begin kpoints 0.666666666667 0.000000000000 0.750000000000 0.666666666667 0.333333333333 0.750000000000 0.666666666667 0.666666666667 0.750000000000 - end kpoints \ No newline at end of file + end kpoints diff --git a/examples/example25/GaAs.win b/examples/example25/GaAs.win index a403db76e..d3fa5cf5b 100644 --- a/examples/example25/GaAs.win +++ b/examples/example25/GaAs.win @@ -1,8 +1,8 @@ # BERRY ############### berry = true -berry_task=sc -berry_kmesh = 100 100 100 +berry_task=sc +berry_kmesh = 100 100 100 fermi_energy=7.84 kubo_freq_min= 0.0 @@ -11,14 +11,14 @@ kubo_freq_step= 0.03 kubo_adpt_smr=true sc_eta=0.040 -sc_phase_conv=2 +sc_phase_conv=2 ############### # W90 ############### num_bands = 12 -num_wann = 8 +num_wann = 8 num_iter = 1000 num_print_cycles = 40 @@ -36,7 +36,7 @@ bands_plot : true bands_num_points : 151 bands_plot_format : gnuplot -exclude_bands : 1-5 +exclude_bands : 1-5 begin unit_cell_cart bohr @@ -69,7 +69,7 @@ Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 end atoms_frac -mp_grid : 10 10 10 +mp_grid : 10 10 10 begin kpoints diff --git a/examples/example26/GaAs.win b/examples/example26/GaAs.win index 2333dfb80..363f12ab7 100644 --- a/examples/example26/GaAs.win +++ b/examples/example26/GaAs.win @@ -1,4 +1,4 @@ -num_bands = 4 +num_bands = 4 num_wann = 4 conv_tol = 1E-9 conv_window = 3 @@ -18,7 +18,7 @@ end projections ! Block for the constrained center ! begin slwf_centres -! 1 0.25 0.25 0.25 +! 1 0.25 0.25 0.25 ! end slwf_centres begin unit_cell_cart @@ -30,7 +30,7 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac bands_plot = .true. @@ -51,68 +51,68 @@ wannier_plot_supercell = 3 mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/examples/example27/erfc/si.pw2wan b/examples/example27/erfc/si.pw2wan index 56651a6dd..102790f2d 100644 --- a/examples/example27/erfc/si.pw2wan +++ b/examples/example27/erfc/si.pw2wan @@ -7,7 +7,7 @@ write_unk = .true. ! SCDM keywords scdm_proj = true - scdm_entanglement = erfc + scdm_entanglement = 'erfc' scdm_mu = 10 scdm_sigma = 4 / diff --git a/examples/example27/erfc/si.win b/examples/example27/erfc/si.win index bee0a4de1..00e0c2a16 100644 --- a/examples/example27/erfc/si.win +++ b/examples/example27/erfc/si.win @@ -32,7 +32,7 @@ bands_num_points = 200 begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -46,68 +46,68 @@ wannier_plot_list = 1-8 mp_grid 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/examples/example27/gaussian/si.pw2wan b/examples/example27/gaussian/si.pw2wan index aa8a043f9..f56a00219 100644 --- a/examples/example27/gaussian/si.pw2wan +++ b/examples/example27/gaussian/si.pw2wan @@ -7,7 +7,7 @@ write_unk = .true. ! SCDM keywords scdm_proj = true - scdm_entanglement = gaussian + scdm_entanglement = 'gaussian' scdm_mu = 12.5 scdm_sigma = 2 / diff --git a/examples/example27/gaussian/si.win b/examples/example27/gaussian/si.win index 4fe0dac1f..9212b9824 100644 --- a/examples/example27/gaussian/si.win +++ b/examples/example27/gaussian/si.win @@ -34,7 +34,7 @@ bands_num_points = 200 begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -48,68 +48,68 @@ wannier_plot_list = 1-4 mp_grid 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/examples/example27/isolated/si.pw2wan b/examples/example27/isolated/si.pw2wan index ff66f019a..bcec73f44 100644 --- a/examples/example27/isolated/si.pw2wan +++ b/examples/example27/isolated/si.pw2wan @@ -7,5 +7,5 @@ write_unk = .true. ! SCDM keywords scdm_proj = true - scdm_entanglement = isolated + scdm_entanglement = 'isolated' / diff --git a/examples/example27/isolated/si.win b/examples/example27/isolated/si.win index 255e2ec13..71261dc16 100644 --- a/examples/example27/isolated/si.win +++ b/examples/example27/isolated/si.win @@ -27,7 +27,7 @@ bands_num_points = 200 begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 -0.50000 0.0000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -41,68 +41,68 @@ wannier_plot_list = 1-4 mp_grid 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/examples/example28/diamond.win b/examples/example28/diamond.win index 78c43e1e1..f9aa7ced5 100644 --- a/examples/example28/diamond.win +++ b/examples/example28/diamond.win @@ -1,4 +1,4 @@ -num_wann = 4 +num_wann = 4 num_iter = 20 diff --git a/examples/example29/Pt.nscf b/examples/example29/Pt.nscf new file mode 100644 index 000000000..b758fed29 --- /dev/null +++ b/examples/example29/Pt.nscf @@ -0,0 +1,1034 @@ + &CONTROL + calculation = 'nscf' + restart_mode = 'restart' + outdir = './tempdir/' + pseudo_dir = '../../pseudo/' + prefix = 'Pt' + / + &SYSTEM + ibrav = 2 + a = 3.92 + nat = 1 + ntyp = 1 + nbnd = 40 + ecutwfc = 90 + ecutrho = 1080 + occupations = 'smearing' + smearing = 'mv' + degauss = 0.002 + noncolin = .true. + lspinorb = .true. + nosym = .true. + / + &ELECTRONS + conv_thr = 1.0D-8 + / + +ATOMIC_SPECIES + Pt 195.07800 Pt.rel-pbe-n-kjpaw_psl.0.1.UPF + +ATOMIC_POSITIONS {bohr} +Pt 0.0000000 0.0000000 0.0000000 + +K_POINTS {crystal} +1000 + 0.00000000 0.00000000 0.00000000 1.000000e-03 + 0.00000000 0.00000000 0.10000000 1.000000e-03 + 0.00000000 0.00000000 0.20000000 1.000000e-03 + 0.00000000 0.00000000 0.30000000 1.000000e-03 + 0.00000000 0.00000000 0.40000000 1.000000e-03 + 0.00000000 0.00000000 0.50000000 1.000000e-03 + 0.00000000 0.00000000 0.60000000 1.000000e-03 + 0.00000000 0.00000000 0.70000000 1.000000e-03 + 0.00000000 0.00000000 0.80000000 1.000000e-03 + 0.00000000 0.00000000 0.90000000 1.000000e-03 + 0.00000000 0.10000000 0.00000000 1.000000e-03 + 0.00000000 0.10000000 0.10000000 1.000000e-03 + 0.00000000 0.10000000 0.20000000 1.000000e-03 + 0.00000000 0.10000000 0.30000000 1.000000e-03 + 0.00000000 0.10000000 0.40000000 1.000000e-03 + 0.00000000 0.10000000 0.50000000 1.000000e-03 + 0.00000000 0.10000000 0.60000000 1.000000e-03 + 0.00000000 0.10000000 0.70000000 1.000000e-03 + 0.00000000 0.10000000 0.80000000 1.000000e-03 + 0.00000000 0.10000000 0.90000000 1.000000e-03 + 0.00000000 0.20000000 0.00000000 1.000000e-03 + 0.00000000 0.20000000 0.10000000 1.000000e-03 + 0.00000000 0.20000000 0.20000000 1.000000e-03 + 0.00000000 0.20000000 0.30000000 1.000000e-03 + 0.00000000 0.20000000 0.40000000 1.000000e-03 + 0.00000000 0.20000000 0.50000000 1.000000e-03 + 0.00000000 0.20000000 0.60000000 1.000000e-03 + 0.00000000 0.20000000 0.70000000 1.000000e-03 + 0.00000000 0.20000000 0.80000000 1.000000e-03 + 0.00000000 0.20000000 0.90000000 1.000000e-03 + 0.00000000 0.30000000 0.00000000 1.000000e-03 + 0.00000000 0.30000000 0.10000000 1.000000e-03 + 0.00000000 0.30000000 0.20000000 1.000000e-03 + 0.00000000 0.30000000 0.30000000 1.000000e-03 + 0.00000000 0.30000000 0.40000000 1.000000e-03 + 0.00000000 0.30000000 0.50000000 1.000000e-03 + 0.00000000 0.30000000 0.60000000 1.000000e-03 + 0.00000000 0.30000000 0.70000000 1.000000e-03 + 0.00000000 0.30000000 0.80000000 1.000000e-03 + 0.00000000 0.30000000 0.90000000 1.000000e-03 + 0.00000000 0.40000000 0.00000000 1.000000e-03 + 0.00000000 0.40000000 0.10000000 1.000000e-03 + 0.00000000 0.40000000 0.20000000 1.000000e-03 + 0.00000000 0.40000000 0.30000000 1.000000e-03 + 0.00000000 0.40000000 0.40000000 1.000000e-03 + 0.00000000 0.40000000 0.50000000 1.000000e-03 + 0.00000000 0.40000000 0.60000000 1.000000e-03 + 0.00000000 0.40000000 0.70000000 1.000000e-03 + 0.00000000 0.40000000 0.80000000 1.000000e-03 + 0.00000000 0.40000000 0.90000000 1.000000e-03 + 0.00000000 0.50000000 0.00000000 1.000000e-03 + 0.00000000 0.50000000 0.10000000 1.000000e-03 + 0.00000000 0.50000000 0.20000000 1.000000e-03 + 0.00000000 0.50000000 0.30000000 1.000000e-03 + 0.00000000 0.50000000 0.40000000 1.000000e-03 + 0.00000000 0.50000000 0.50000000 1.000000e-03 + 0.00000000 0.50000000 0.60000000 1.000000e-03 + 0.00000000 0.50000000 0.70000000 1.000000e-03 + 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'./tempdir/' + pseudo_dir = '../../pseudo/' + prefix = 'Pt' + / + &SYSTEM + ibrav = 2 + a = 3.92 + nat = 1 + ntyp = 1 + ecutwfc = 90 + ecutrho = 1080 + occupations = 'smearing' + smearing = 'mv' + degauss = 0.002 + noncolin = .true. + lspinorb = .true. + / + &ELECTRONS + conv_thr = 1.0D-8 + / + +ATOMIC_SPECIES + Pt 195.07800 Pt.rel-pbe-n-kjpaw_psl.0.1.UPF + +ATOMIC_POSITIONS {bohr} +Pt 0.0000000 0.0000000 0.0000000 + +K_POINTS {automatic} +10 10 10 0 0 0 + diff --git a/examples/example29/Pt.win b/examples/example29/Pt.win new file mode 100644 index 000000000..d2e2ad3fb --- /dev/null +++ b/examples/example29/Pt.win @@ -0,0 +1,1073 @@ +shc_freq_scan = false +shc_alpha = 1 +shc_beta = 2 +shc_gamma = 3 + +#kpath = true +kpath_task = bands+shc +kpath_bands_colour = shc +kpath_num_points = 400 +#kubo_adpt_smr = false +#kubo_smr_fixed_en_width = 1 +#fermi_energy = 17.9919 + +begin kpoint_path +W 0.75 0.50 0.25 L 0.50 0.00 0.00 +L 0.50 0.00 0.00 G 0.00 0.00 0.00 +G 0.00 0.00 0.00 X 0.50 0.50 0.00 +X 0.50 0.50 0.00 W 0.75 0.50 0.25 +W 0.75 0.50 0.25 G 0.00 0.00 0.00 +end kpoint_path + +#kslice = true +kslice_task = shc+fermi_lines +kslice_2dkmesh = 400 +kslice_corner = 0.0 0.0 0.0 +kslice_b1 = 1.00 0.00 0.00 +kslice_b2 = 0.3535533905932738 1.0606601717798214 0.00 + +berry = true +berry_task = eval_shc +berry_kmesh = 25 #100 +berry_curv_unit = ang2 +#berry_curv_adpt_kmesh = 5 +#berry_curv_adpt_kmesh_thresh = 100.0 + +fermi_energy_min = 6 +fermi_energy_max = 26 +fermi_energy_step = 0.1 + +num_bands = 40 +num_wann = 18 + +dis_win_min = 0.0d0 +dis_win_max = 60.0d0 +dis_froz_min = 0.0d0 +dis_froz_max = 30.00d0 +dis_num_iter = 8000 +dis_conv_tol = 1.0e-10 +conv_tol = 1.0e-10 +conv_window = 40 +num_iter = 8000 +guiding_centres = T + +spinors = true +begin projections +Pt: d;s;p +end projections + +begin unit_cell_cart +bohr +-3.703863220455861e0 0.000000000000000e0 3.703863220455861e0 + 0.000000000000000e0 3.703863220455861e0 3.703863220455861e0 +-3.703863220455861e0 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calculation = 'scf' + restart_mode = 'from_scratch' + outdir = './tempdir/' + pseudo_dir = '../../pseudo/' + prefix = 'GaAs' + / + &SYSTEM + ibrav = 2 + a = 5.654 + nat = 2 + ntyp = 2 + ecutwfc = 90 + ecutrho = 1080 + occupations = 'smearing' + smearing = 'mv' + degauss = 0.002 + noncolin = .true. + lspinorb = .true. + / + &ELECTRONS + conv_thr = 1.0D-8 + / + +ATOMIC_SPECIES + Ga 234.00000 Ga.rel-pbe-dn-kjpaw_psl.0.2.UPF + As 123.00000 As.rel-pbe-n-kjpaw_psl.0.2.UPF + +ATOMIC_POSITIONS {crystal} +Ga 0.00 0.00 0.00 +As 0.25 0.25 0.25 + +K_POINTS {automatic} +10 10 10 0 0 0 + diff --git a/examples/example30/GaAs.win b/examples/example30/GaAs.win new file mode 100644 index 000000000..a3e108c51 --- /dev/null +++ b/examples/example30/GaAs.win @@ -0,0 +1,1064 @@ +shc_freq_scan = true +shc_alpha = 1 +shc_beta = 2 +shc_gamma = 3 + +berry = true +berry_task = shc +berry_kmesh = 100 #250 + +fermi_energy = 7.9366 + +kubo_freq_min = 0.0 +kubo_freq_max = 8.0 +kubo_freq_step = 0.01 +#kubo_eigval_max + +# use scissors_shift +scissors_shift = 1.117 +num_valence_bands = 8 +# or use shc_bandshift +#shc_bandshift = true +#shc_bandshift_firstband = 9 +#shc_bandshift_energyshift = 1.117 + +kubo_adpt_smr = true #false +kubo_adpt_smr_fac = 1.414 +kubo_adpt_smr_max = 1.0 +#kubo_smr_fixed_en_width = 0.05 + +exclude_bands = 1-10 +num_bands = 16 +num_wann = 16 + +dis_num_iter = 8000 + +dis_conv_tol = 1.0e-10 +conv_tol = 1.0e-10 +conv_window = 40 + +num_iter = 20000 +guiding_centres = T + +spinors = true +begin projections +As:sp3 +Ga:sp3 +end projections + +begin unit_cell_cart +bohr +-5.342256 0 5.342256 +0 5.342256 5.342256 +-5.342256 5.342256 0 +end unit_cell_cart + +begin atoms_frac +Ga 0.00 0.00 0.00 +As 0.25 0.25 0.25 +end atoms_frac + +mp_grid = 10 10 10 + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.10000000 + 0.00000000 0.00000000 0.20000000 + 0.00000000 0.00000000 0.30000000 + 0.00000000 0.00000000 0.40000000 + 0.00000000 0.00000000 0.50000000 + 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SCDM keywords + scdm_proj = .true. + scdm_entanglement = 'erfc' + scdm_mu = 35. + scdm_sigma = 5. +/ diff --git a/examples/example31/Pt.scf b/examples/example31/Pt.scf new file mode 100644 index 000000000..5125e1411 --- /dev/null +++ b/examples/example31/Pt.scf @@ -0,0 +1,33 @@ + &CONTROL + calculation = 'scf' + restart_mode = 'from_scratch' + outdir = './tempdir/' + pseudo_dir = '../../pseudo/' + prefix = 'Pt' + / + &SYSTEM + ibrav = 2 + a = 3.92 + nat = 1 + ntyp = 1 + ecutwfc = 90 + ecutrho = 1080 + occupations = 'smearing' + smearing = 'mv' + degauss = 0.002 + noncolin = .true. + lspinorb = .true. + / + &ELECTRONS + conv_thr = 1.0D-8 + / + +ATOMIC_SPECIES + Pt 195.07800 Pt.rel-pbe-n-kjpaw_psl.0.1.UPF + +ATOMIC_POSITIONS {bohr} +Pt 0.0000000 0.0000000 0.0000000 + +K_POINTS {automatic} +10 10 10 0 0 0 + diff --git a/examples/example31/Pt.win b/examples/example31/Pt.win new file mode 100644 index 000000000..a165ae2d5 --- /dev/null +++ b/examples/example31/Pt.win @@ -0,0 +1,394 @@ +! Valence + conduction bands +num_bands = 40 +num_wann = 18 + +dis_win_min = 0.0d0 +dis_win_max = 60.0d0 +dis_froz_min = 0.0d0 +dis_froz_max = 30.00d0 +dis_num_iter = 5000 +dis_conv_tol = 1.0e-10 + +conv_tol = 1.0e-10 +conv_window = 40 +num_iter = 5000 + +spinors = true + +! Automatic generation of initial projections +auto_projections = .true. + +bands_plot = .true. +begin kpoint_path +W 0.75 0.50 0.25 L 0.50 0.00 0.00 +L 0.50 0.00 0.00 G 0.00 0.00 0.00 +G 0.00 0.00 0.00 X 0.50 0.50 0.00 +X 0.50 0.50 0.00 W 0.75 0.50 0.25 +W 0.75 0.50 0.25 G 0.00 0.00 0.00 +end kpoint_path + +! jmlim +bands_num_points = 100 +bands_plot_format = gnuplot +bands_plot_mode = s-k +bands_plot_dim = 3 +! end jmlim + +begin unit_cell_cart +bohr +-3.703863220455861e0 0.000000000000000e0 3.703863220455861e0 + 0.000000000000000e0 3.703863220455861e0 3.703863220455861e0 +-3.703863220455861e0 3.703863220455861e0 0.000000000000000e0 +end unit_cell_cart + +begin atoms_frac +Pt 0.000 0.000 0.000 +end atoms_frac + +mp_grid = 7 7 7 + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.14285714 + 0.00000000 0.00000000 0.28571429 + 0.00000000 0.00000000 0.42857143 + 0.00000000 0.00000000 0.57142857 + 0.00000000 0.00000000 0.71428571 + 0.00000000 0.00000000 0.85714286 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b/examples/example32/W.nscf @@ -0,0 +1,1035 @@ +&CONTROL + calculation = 'nscf' + outdir = './out' + prefix = 'W' + pseudo_dir = '../../pseudo/' + restart_mode = 'restart' + wf_collect = .true. +/ +&SYSTEM + degauss = 2.0000000000d-02 + ecutrho = 2.4000000000d+02 + ecutwfc = 3.0000000000d+01 + ibrav = 0 + nat = 1 + nbnd = 21 + nosym = .true. + ntyp = 1 + occupations = 'smearing' + smearing = 'marzari-vanderbilt' +/ +&ELECTRONS + conv_thr = 1.0000000000d-10 + diago_full_acc = .true. + diagonalization = 'cg' +/ +ATOMIC_SPECIES +W 183.85 W_pbe_v1.2.uspp.F.UPF +ATOMIC_POSITIONS angstrom +W 0.0000000000 0.0000000000 0.0000000000 +K_POINTS crystal +1000 + 0.00000000 0.00000000 0.00000000 1.000000e-03 + 0.00000000 0.00000000 0.10000000 1.000000e-03 + 0.00000000 0.00000000 0.20000000 1.000000e-03 + 0.00000000 0.00000000 0.30000000 1.000000e-03 + 0.00000000 0.00000000 0.40000000 1.000000e-03 + 0.00000000 0.00000000 0.50000000 1.000000e-03 + 0.00000000 0.00000000 0.60000000 1.000000e-03 + 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-1.5915572711 diff --git a/examples/example32/W.proj b/examples/example32/W.proj new file mode 100644 index 000000000..5ea432cf5 --- /dev/null +++ b/examples/example32/W.proj @@ -0,0 +1,6 @@ +&projwfc + prefix = 'W', + outdir = './out', + lsym = .FALSE., + filproj = 'W-proj' + / diff --git a/examples/example32/W.pw2wan b/examples/example32/W.pw2wan new file mode 100644 index 000000000..5aedf20d3 --- /dev/null +++ b/examples/example32/W.pw2wan @@ -0,0 +1,7 @@ +&inputpp + outdir = './out' + prefix = 'W' + seedname = 'W' + write_amn = .true. + write_mmn = .true. + write_unk = .false. diff --git a/examples/example32/W.scf b/examples/example32/W.scf new file mode 100644 index 000000000..dafe4d7dc --- /dev/null +++ b/examples/example32/W.scf @@ -0,0 +1,31 @@ +&CONTROL + calculation = 'scf' + max_seconds = 1710 + outdir = './out/' + prefix = 'W' + pseudo_dir = '../../pseudo/' + restart_mode = 'from_scratch' +/ +&SYSTEM + degauss = 2.0000000000d-02 + ecutrho = 2.4000000000d+02 + ecutwfc = 3.0000000000d+01 + ibrav = 0 + nat = 1 + ntyp = 1 + occupations = 'smearing' + smearing = 'marzari-vanderbilt' +/ +&ELECTRONS + conv_thr = 1.0000000000d-10 +/ +ATOMIC_SPECIES +W 183.85 W_pbe_v1.2.uspp.F.UPF +ATOMIC_POSITIONS angstrom +W 0.0000000000 0.0000000000 0.0000000000 +K_POINTS automatic +14 14 14 0 0 0 +CELL_PARAMETERS angstrom + -1.5915572711 1.5915572711 1.5915572711 + 1.5915572711 -1.5915572711 1.5915572711 + 1.5915572711 1.5915572711 -1.5915572711 diff --git a/examples/example32/W.win b/examples/example32/W.win new file mode 100644 index 000000000..2b332f0c1 --- /dev/null +++ b/examples/example32/W.win @@ -0,0 +1,1040 @@ +bands_plot = .true. +conv_tol = 8.0000000000d-06 +conv_window = 3 +dis_num_iter = 0 +auto_projections = .true. +num_bands = 21 +num_iter = 10000 +num_wann = 13 +use_ws_distance = .true. +wannier_plot = .false. +write_xyz = .false. + +begin atoms_cart +ang +W 0.0 0.0 0.0 +end atoms_cart + +begin kpoint_path +G 0.0 0.0 0.0 H 0.5 -0.5 0.5 +H 0.5 -0.5 0.5 N 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output of projwfc.x (proj.out) and it works only +# for this specific system with 21 bands. + +# Remove temporary files if exist +rm -f e.dat +rm -f p.dat +rm -f tmp.dat +rm -f p_vs_e.dat + +# Check proj.out exists +[[ -f "proj.out" ]] || { echo "proj.out not found!"; echo "Aborting!"; exit 1; } + +# Start loop over bands +for i in {1..21}; do + echo $i + if [ $i -lt 10 ]; then + line=`echo "e( $i)"`; + else + line=`echo "e( $i)"`; + fi; + grep "$line" proj.out | awk '{print $5}' >> e.dat; + grep -A4 "$line" proj.out | grep "|psi|^2" | awk '{print $3}' >> p.dat; + paste e.dat p.dat >> tmp.dat; +done +sort -k1n tmp.dat > p_vs_e.dat + +# Clean workspace +rm e.dat p.dat tmp.dat diff --git a/pseudo/As.rel-pbe-n-kjpaw_psl.0.2.UPF b/pseudo/As.rel-pbe-n-kjpaw_psl.0.2.UPF new file mode 100644 index 000000000..dafe639b9 --- /dev/null +++ b/pseudo/As.rel-pbe-n-kjpaw_psl.0.2.UPF @@ -0,0 +1,20008 @@ + + + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Author: ADC + Generation date: 10Apr2014 + Pseudopotential type: PAW + Element: As + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 20. Ry + Suggested minimum cutoff for charge density: 103. Ry + The Pseudo was generated with a Fully-Relativistic Calculation + L component and cutoff radius for Local Potential: 2 2.0000 + Pseudopotential contains additional information for spin-orbit calculations. + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 4S 1 0 2.00 1.700 1.800 -1.059233 + 4P 2 1 2.00 1.900 2.000 -0.390885 + 4P 2 1 1.00 1.900 2.000 -0.370960 + Generation configuration: + 4S 1 0 2.00 1.700 1.800 -1.059230 + 4S 1 0 0.00 1.700 1.800 0.400000 + 4P 2 1 2.00 1.900 2.000 -0.390886 + 4P 2 1 1.00 1.900 2.000 -0.370957 + 4P 2 1 0.00 1.900 2.000 0.400000 + 4P 2 1 0.00 1.900 2.000 0.400000 + 4D 3 2 -2.00 2.000 2.000 0.500000 + 4D 3 2 0.00 2.000 2.000 0.500000 + + Pseudization used: troullier-martins + + &input + title='As', + zed=33., + rel=2, + config='[Ar] 3d10.0 4s2.0 4p3.0 4d-2.0', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.true., + pseudotype=3, + file_pseudopw='As.rel-pbe-n-kjpaw_psl.0.2.UPF', + author='ADC', + lloc=2, + which_augfun ='PSQ', + 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Dal Corso v.5.0.99 svn rev. 10869 + Author: ADC + Generation date: 10Apr2014 + Pseudopotential type: PAW + Element: Ga + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 33. Ry + Suggested minimum cutoff for charge density: 134. Ry + The Pseudo was generated with a Fully-Relativistic Calculation + Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.0000 + Pseudopotential contains additional information for spin-orbit calculations. + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 4S 1 0 2.00 1.800 2.000 -0.654087 + 4P 2 1 1.00 2.300 2.500 -0.192731 + 4P 2 1 0.00 2.300 2.500 -0.184287 + 3D 3 2 4.00 1.600 1.900 -1.422698 + 3D 3 2 6.00 1.600 1.900 -1.388781 + Generation configuration: + 4S 1 0 2.00 1.800 2.000 -0.654085 + 4S 1 0 0.00 1.800 2.000 3.100000 + 4P 2 1 1.00 2.300 2.500 -0.192732 + 4P 2 1 0.00 2.300 2.500 -0.184286 + 4P 2 1 0.00 2.300 2.500 6.300000 + 4P 2 1 0.00 2.300 2.500 6.300000 + 3D 3 2 4.00 1.600 1.900 -1.422696 + 3D 3 2 6.00 1.600 1.900 -1.388779 + 3D 3 2 0.00 1.600 1.900 1.300000 + 3D 3 2 0.00 1.600 1.900 1.300000 + + Pseudization used: troullier-martins + + &input + title='Ga', + zed=31., + rel=2, + config='[Ar] 3d10.0 4s2.0 4p1.0', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.true., + pseudotype=3, + file_pseudopw='Ga.rel-pbe-dn-kjpaw_psl.0.2.UPF', + author='ADC', + lloc=-1, + rcloc=2.0, + which_augfun='BESSEL', + rmatch_augfun=1.9, + nlcc=.true., + new_core_ps=.true., + rcore=1.0, + tm=.true. + lgipaw_reconstruction=.true. + use_paw_as_gipaw=.true. + / +6 +4S 1 0 2.00 0.00 1.80 2.00 0.0 +4S 1 0 0.00 3.10 1.80 2.00 0.0 +4P 2 1 1.00 0.00 2.30 2.50 0.0 +4P 2 1 0.00 6.30 2.30 2.50 0.0 +3D 3 2 10.00 0.00 1.60 1.90 0.0 +3D 3 2 0.00 1.30 1.60 1.90 0.0 + + + + + + + + + 2.941554727595214E-005 2.978554931190394E-005 3.016020540053491E-005 3.053957408262109E-005 + 3.092371463529096E-005 3.131268708128738E-005 3.170655219834641E-005 3.210537152869391E-005 + 3.250920738866163E-005 3.291812287842434E-005 3.333218189185926E-005 3.375144912652963E-005 + 3.417599009379387E-005 3.460587112904183E-005 3.504115940205993E-005 3.548192292752640E-005 + 3.592823057563882E-005 3.638015208287524E-005 3.683775806289056E-005 3.730112001755025E-005 + 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Dal Corso v.5.0.99 svn rev. 10869 + Author: ADC + Generation date: 10Apr2014 + Pseudopotential type: PAW + Element: Pt + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 40. Ry + Suggested minimum cutoff for charge density: 433. Ry + The Pseudo was generated with a Fully-Relativistic Calculation + Local Potential according to Troullier-Martins recipe, cutoff radius: 2.4000 + Pseudopotential contains additional information for spin-orbit calculations. + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 6S 1 0 1.00 2.000 2.400 -0.416020 + 6P 2 1 0.00 2.300 2.500 -0.088804 + 6P 2 1 0.00 2.300 2.500 -0.053719 + 5D 3 2 4.00 1.800 2.200 -0.508992 + 5D 3 2 5.00 1.800 2.200 -0.411647 + Generation configuration: + 6S 1 0 1.00 2.000 2.400 -0.416019 + 6S 1 0 0.00 2.000 2.400 2.500000 + 6P 2 1 0.00 2.300 2.500 -0.088805 + 6P 2 1 0.00 2.300 2.500 -0.053719 + 6P 2 1 0.00 2.300 2.500 3.500000 + 6P 2 1 0.00 2.300 2.500 3.500000 + 5D 3 2 4.00 1.800 2.200 -0.508990 + 5D 3 2 5.00 1.800 2.200 -0.411644 + 5D 3 2 0.00 1.800 2.200 0.800000 + 5D 3 2 0.00 1.800 2.200 0.800000 + + Pseudization used: troullier-martins + + &input + title='Pt', + zed=78., + rel=2, + config='[Xe] 4f14 5d9.0 6s1.0 6p0.0', + iswitch=3, + dft='PBE' 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6.75006432398E-01 7.72126883880E-01 8.60584956674E-01 + 9.38391564646E-01 1.00360365159E+00 1.05440086367E+00 1.08917750229E+00 + 1.10665040147E+00 1.10598280942E+00 1.08692351679E+00 1.04995934532E+00 + 9.96477559925E-01 9.32214522018E-01 8.30608138720E-01 7.03309147791E-01 + 5.58481658722E-01 4.06345635691E-01 2.59268745500E-01 1.31655247636E-01 + 3.96454892486E-02 1.72946626215E-03 6.49275333284E-04 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + + + 13 Number of nonzero Dij + 1 1 -2.67174298137E+00 + 1 2 -2.56975645438E-01 + 1 3 1.33331803328E+00 + 2 2 -6.03093784613E+00 + 2 3 -5.35820637962E+00 + 3 3 -7.53674462494E+00 + 4 4 -3.51377250508E+00 + 4 5 -1.21630354481E+00 + 5 5 -1.44295753093E+00 + 6 6 -1.45933985611E+00 + 6 7 -5.33419212864E-01 + 7 7 1.94160213405E+00 + 8 8 2.92701868924E+00 + + + 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + + 1 1.35000000000E+00 + 2 1.35000000000E+00 + 3 1.35000000000E+00 + 4 1.35000000000E+00 + 5 1.35000000000E+00 + 6 1.35000000000E+00 + 7 1.35000000000E+00 + + 1 1 0 i j (l(j)) + -2.13784822386E-01 Q_int + 0.00000000000E+00 -9.29389040198E-13 -3.78137415448E-12 -8.65456163801E-12 + -1.56515100745E-11 -2.48788760512E-11 -3.64475650598E-11 -5.04728877640E-11 + -6.70747218223E-11 -8.63776794604E-11 -1.08511280993E-10 -1.33610134508E-10 + -1.61814121916E-10 -1.93268591610E-10 -2.28124557938E-10 -2.66538907753E-10 + -3.08674614269E-10 -3.54700958487E-10 -4.04793758458E-10 -4.59135606642E-10 + -5.17916115665E-10 -5.81332172753E-10 -6.49588203152E-10 -7.22896442848E-10 + -8.01477220901E-10 -8.85559251746E-10 -9.75379937796E-10 -1.07118568271E-09 + -1.17323221567E-09 -1.28178492716E-09 -1.39711921644E-09 -1.51952085134E-09 + -1.64928634073E-09 -1.78672331994E-09 -1.93215094994E-09 -2.08590033036E-09 + -2.24831492714E-09 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + diff --git a/pwscf/README b/pwscf/README index c72ceb046..e0a3811df 100644 --- a/pwscf/README +++ b/pwscf/README @@ -12,6 +12,19 @@ Wannier90 are out of sync. Therefore, we provide here a copy of the post-processing routine that is compatible with this release of Wannier90 and a particular release of quantum-espresso. +==== +v6.x +==== +Please replace the file to the exact version specified in the folder +name. + +Later versions already include the changes as we try to contribute these +immediately to the Quantum ESPRESSO repository. + +For instance, the file in folder v6.4 should be used to replace the file +in version 6.4 of Quantum ESPRESSO, but the changes are already included +in v6.5 and following. + ==== v6.0 ==== diff --git a/pwscf/v6.3/pw2wannier90.f90 b/pwscf/v6.3/pw2wannier90.f90 index 353c58794..3095101a7 100644 --- a/pwscf/v6.3/pw2wannier90.f90 +++ b/pwscf/v6.3/pw2wannier90.f90 @@ -15,6 +15,7 @@ ! Jonathan Yates and Arash Mostofi ! Takashi Koretsune and Florian Thoele -- noncollinear and USPPs ! Valerio Vitale - Selected columns of density matrix (SCDM) +! Jae-Mo Lihm - SCDM with noncollinear ! ! ! NOTE: old_spinor_proj is still available for compatibility with old @@ -231,8 +232,6 @@ PROGRAM pw2wannier90 ! IF (noncolin.and.gamma_only) CALL errore('pw2wannier90',& 'Non-collinear and gamma_only not implemented',1) - IF (noncolin.and.scdm_proj) CALL errore('pw2wannier90',& - 'Non-collinear and SCDM not implemented',1) IF (gamma_only.and.scdm_proj) CALL errore('pw2wannier90',& 'Gamma_only and SCDM not implemented',1) IF (scdm_proj) then @@ -304,7 +303,11 @@ PROGRAM pw2wannier90 WRITE(stdout,*) ' *** Compute A with SCDM-k' WRITE(stdout,*) ' --------------------------' WRITE(stdout,*) - CALL compute_amn_with_scdm + if (noncolin) then + CALL compute_amn_with_scdm_spinor + else + CALL compute_amn_with_scdm + end if ELSE WRITE(stdout,*) ' --------------------------' WRITE(stdout,*) ' *** Compute A projections' @@ -945,37 +948,6 @@ SUBROUTINE read_nnkp ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) ) endif - ! automatic projections - IF (ionode) THEN - CALL scan_file_to('auto_projections',found) - IF (found) THEN - IF (scdm_proj) THEN - IF (n_proj > 0) THEN - WRITE(stdout,'(//, " ****** begin Error message ******",/)') - WRITE(stdout,'(/," Found a projection block, an auto_projections block",/)') - WRITE(stdout,'(/," and scdm_proj = T in the input file. These three options are inconsistent.",/)') - WRITE(stdout,'(/," Please refer to the Wannier90 User guide for correct use of these flags.",/)') - WRITE(stdout,'(/, " ****** end Error message ******",//)') - CALL errore( 'pw2wannier90', 'Inconsistent options for projections.', 1 ) - ELSE - READ (iun_nnkp, *) n_wannier - READ (iun_nnkp, *) tmp_auto - IF (tmp_auto /= 0) CALL errore( 'pw2wannier90', 'Second entry in auto_projections block is not 0. See Wannier90 User Guide in the auto_projections section for clarifications.', 1 ) - ENDIF - ELSE - ! Fire an error whether or not a projections block is found - CALL errore( 'pw2wannier90', 'scdm_proj = F but found an auto_projections block in '& - &//trim(seedname)//'.nnkp', 1 ) - ENDIF - ELSE - IF (scdm_proj) THEN - ! Fire an error whether or not a projections block is found - CALL errore( 'pw2wannier90', 'scdm_proj = T but cannot find an auto_projections block in '& - &//trim(seedname)//'.nnkp', 1 ) - ENDIF - ENDIF - ENDIF - IF (ionode) THEN ! read from ionode only DO iw=1,n_proj READ(iun_nnkp,*) (center_w(i,iw), i=1,3), l_w(iw), mr_w(iw), r_w(iw) @@ -1004,6 +976,40 @@ SUBROUTINE read_nnkp ENDDO ENDIF + + ! automatic projections + IF (ionode) THEN + CALL scan_file_to('auto_projections',found) + IF (found) THEN + READ (iun_nnkp, *) n_wannier + READ (iun_nnkp, *) tmp_auto + + IF (scdm_proj) THEN + IF (n_proj > 0) THEN + WRITE(stdout,'(//, " ****** begin Error message ******",/)') + WRITE(stdout,'(/," Found a projection block, an auto_projections block",/)') + WRITE(stdout,'(/," and scdm_proj = T in the input file. These three options are inconsistent.",/)') + WRITE(stdout,'(/," Please refer to the Wannier90 User guide for correct use of these flags.",/)') + WRITE(stdout,'(/, " ****** end Error message ******",//)') + CALL errore( 'pw2wannier90', 'Inconsistent options for projections.', 1 ) + ELSE + IF (tmp_auto /= 0) CALL errore( 'pw2wannier90', 'Second entry in auto_projections block is not 0. ' // & + 'See Wannier90 User Guide in the auto_projections section for clarifications.', 1 ) + ENDIF + ELSE + ! Fire an error whether or not a projections block is found + CALL errore( 'pw2wannier90', 'scdm_proj = F but found an auto_projections block in '& + &//trim(seedname)//'.nnkp', 1 ) + ENDIF + ELSE + IF (scdm_proj) THEN + ! Fire an error whether or not a projections block is found + CALL errore( 'pw2wannier90', 'scdm_proj = T but cannot find an auto_projections block in '& + &//trim(seedname)//'.nnkp', 1 ) + ENDIF + ENDIF + ENDIF + ! Broadcast CALL mp_bcast(n_wannier,ionode_id, world_comm) CALL mp_bcast(center_w,ionode_id, world_comm) @@ -3269,13 +3275,14 @@ SUBROUTINE compute_amn_with_scdm USE io_files, ONLY : nwordwfc, iunwfc USE wannier USE klist, ONLY : nkstot, xk, ngk, igk_k - USE gvect, ONLY : g, ngm + USE gvect, ONLY : g, ngm, mill USE fft_base, ONLY : dffts !vv: unk for the SCDM-k algorithm USE scatter_mod, ONLY : gather_grid USE fft_interfaces, ONLY : invfft !vv: inverse fft transform for computing the unk's on a grid USE noncollin_module,ONLY : noncolin, npol - USE mp, ONLY : mp_bcast, mp_barrier + USE mp, ONLY : mp_bcast, mp_barrier, mp_sum USE mp_world, ONLY : world_comm + USE mp_global, ONLY : intra_pool_comm USE cell_base, ONLY : at USE ions_base, ONLY : ntyp => nsp, tau USE uspp_param, ONLY : upf @@ -3285,12 +3292,15 @@ SUBROUTINE compute_amn_with_scdm INTEGER, EXTERNAL :: find_free_unit COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & qr_tau(:), cwork(:), cwork2(:), Umat(:,:), VTmat(:,:), Amat(:,:) ! vv: complex arrays for the SVD factorization + COMPLEX(DP), ALLOCATABLE :: phase_g(:,:) ! jml REAL(DP), ALLOCATABLE :: focc(:), rwork(:), rwork2(:), singval(:), rpos(:,:), cpos(:,:) ! vv: Real array for the QR factorization and SVD INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization COMPLEX(DP) :: tmp_cwork(2) - REAL(DP):: ddot, sumk, norm_psi, f_gamma + COMPLEX(DP) :: nowfc_tmp ! jml + REAL(DP):: ddot, sumk, norm_psi, f_gamma, tpi_r_dot_g INTEGER :: ik, npw, ibnd, iw, ikevc, nrtot, ipt, info, lcwork, locibnd, & - jpt,kpt,lpt, ib, istart, gamma_idx, minmn, minmn2, maxmn2, numbands, nbtot + jpt,kpt,lpt, ib, istart, gamma_idx, minmn, minmn2, maxmn2, numbands, nbtot, & + ig, ig_local ! jml CHARACTER (len=9) :: cdate,ctime CHARACTER (len=60) :: header LOGICAL :: any_uspp, found_gamma @@ -3315,11 +3325,6 @@ SUBROUTINE compute_amn_with_scdm any_uspp =any (upf(1:ntyp)%tvanp) - ! vv: Error for using SCDM with non-collinear spin calculations - IF (noncolin) THEN - call errore('pw2wannier90','The SCDM method is not compatible with non-collinear spin yet.',1) - ENDIF - ! vv: Error for using SCDM with Ultrasoft pseudopotentials !IF (any_uspp) THEN ! call errore('pw2wannier90','The SCDM method does not work with Ultrasoft pseudopotential yet.',1) @@ -3404,6 +3409,7 @@ SUBROUTINE compute_amn_with_scdm f_gamma = 0.0_DP ik = gamma_idx locibnd = 0 + CALL davcio (evc, 2*nwordwfc, iunwfc, ik, -1 ) DO ibnd=1,nbtot IF(excluded_band(ibnd)) CYCLE locibnd = locibnd + 1 @@ -3418,7 +3424,6 @@ SUBROUTINE compute_amn_with_scdm ELSE call errore('compute_amn','scdm_entanglement value not recognized.',1) END IF - CALL davcio (evc, 2*nwordwfc, iunwfc, ik, -1 ) npw = ngk(ik) ! vv: Compute unk's on a real grid (the fft grid) psic(:) = (0.D0,0.D0) @@ -3472,9 +3477,9 @@ SUBROUTINE compute_amn_with_scdm DO jpt = 0,dffts%nr2-1 DO ipt = 0,dffts%nr1-1 lpt = lpt + 1 - rpos(lpt,1) = REAL(ipt)/dffts%nr1 - rpos(lpt,2) = REAL(jpt)/dffts%nr2 - rpos(lpt,3) = REAL(kpt)/dffts%nr3 + rpos(lpt,1) = REAL(ipt, DP) / REAL(dffts%nr1, DP) + rpos(lpt,2) = REAL(jpt, DP) / REAL(dffts%nr2, DP) + rpos(lpt,3) = REAL(kpt, DP) / REAL(dffts%nr3 ,DP) ENDDO ENDDO ENDDO @@ -3488,12 +3493,11 @@ SUBROUTINE compute_amn_with_scdm IF( MOD(ik,10) == 0 ) WRITE (stdout,*) FLUSH(stdout) ikevc = ik + ikstart - 1 -! if(noncolin) then -! call davcio (evc_nc, 2*nwordwfc, iunwfc, ikevc, -1 ) -! else -! end if ! vv: SCDM method for generating the Amn matrix + ! jml: calculate of psi_nk at pivot points using slow FT + ! This is faster than using invfft because the number of pivot + ! points is much smaller than the number of FFT grid points. phase(:) = (0.0_DP,0.0_DP) nowfc1(:,:) = (0.0_DP,0.0_DP) nowfc(:,:) = (0.0_DP,0.0_DP) @@ -3502,7 +3506,27 @@ SUBROUTINE compute_amn_with_scdm Amat(:,:) = (0.0_DP,0.0_DP) singval(:) = 0.0_DP rwork2(:) = 0.0_DP + + ! jml: calculate phase factors before the loop over bands + npw = ngk(ik) + ALLOCATE(phase_g(npw, n_wannier)) + DO iw = 1, n_wannier + phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& + &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) + + DO ig_local = 1, npw + ig = igk_k(ig_local,ik) + tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & + & + cpos(iw,2) * REAL(mill(2,ig), DP) & + & + cpos(iw,3) * REAL(mill(3,ig), DP) ) + phase_g(ig_local, iw) = cmplx(COS(tpi_r_dot_g), SIN(tpi_r_dot_g), kind=DP) + END DO + END DO + locibnd = 0 + CALL davcio (evc, 2*nwordwfc, iunwfc, ikevc, -1 ) ! vv: Generate the occupation numbers matrix according to scdm_entanglement DO ibnd=1,nbtot IF (excluded_band(ibnd)) CYCLE @@ -3517,35 +3541,404 @@ SUBROUTINE compute_amn_with_scdm ELSE call errore('compute_amn','scdm_entanglement value not recognized.',1) END IF - CALL davcio (evc, 2*nwordwfc, iunwfc, ikevc, -1 ) - npw = ngk(ik) - psic(:) = (0.D0,0.D0) - psic(dffts%nl (igk_k (1:npw,ik) ) ) = evc (1:npw,ibnd) - CALL invfft ('Wave', psic, dffts) -#if defined(__MPI) - CALL gather_grid(dffts,psic,psic_all) - norm_psi = sqrt(real(sum(psic_all(1:nrtot)*conjg(psic_all(1:nrtot))),kind=DP)) - psic_all(1:nrtot) = psic_all(1:nrtot)/ norm_psi - DO iw = 1,n_wannier - phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& - &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) - nowfc(iw,locibnd) = phase(iw)*psic_all(piv(iw))*focc(locibnd) + + norm_psi = REAL(SUM( evc(1:npw, ibnd) * CONJG(evc(1:npw, ibnd)) )) + CALL mp_sum(norm_psi, intra_pool_comm) + norm_psi = SQRT(norm_psi) + + ! jml: nowfc = sum_G (psi(G) * exp(i*G*r)) * focc * phase(iw) / norm_psi + DO iw = 1, n_wannier + nowfc_tmp = SUM( evc(1:npw, ibnd) * phase_g(1:npw, iw) ) + nowfc(iw,locibnd) = nowfc_tmp * phase(iw) * focc(locibnd) / norm_psi ENDDO + + ENDDO + CALL mp_sum(nowfc, intra_pool_comm) ! jml + DEALLOCATE(phase_g) ! jml + + CALL ZGESVD('S','S',numbands,n_wannier,TRANSPOSE(CONJG(nowfc)),numbands,& + &singval,Umat,numbands,VTmat,n_wannier,tmp_cwork,-1,rwork2,info) + lcwork = AINT(REAL(tmp_cwork(1))) + tmp_cwork(:) = (0.0_DP,0.0_DP) + ALLOCATE(cwork(lcwork)) +#if defined(__MPI) + IF(ionode) THEN + ! vv: SVD to generate orthogonal projections + CALL ZGESVD('S','S',numbands,n_wannier,TRANSPOSE(CONJG(nowfc)),numbands,& + &singval,Umat,numbands,VTmat,n_wannier,cwork,lcwork,rwork2,info) + IF(info/=0) CALL errore('compute_amn','Error in computing the SVD of the PSI matrix in the SCDM method',1) + ENDIF + CALL mp_bcast(Umat,ionode_id,world_comm) + CALL mp_bcast(VTmat,ionode_id,world_comm) #else - norm_psi = sqrt(real(sum(psic(1:nrtot)*conjg(psic(1:nrtot))),kind=DP)) - psic(1:nrtot) = psic(1:nrtot)/ norm_psi - DO iw = 1,n_wannier - phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& - &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) - nowfc(iw,locibnd) = phase(iw)*psic(piv(iw))*focc(locibnd) + ! vv: SVD to generate orthogonal projections + CALL ZGESVD('S','S',numbands,n_wannier,TRANSPOSE(CONJG(nowfc)),numbands,& + &singval,Umat,numbands,VTmat,n_wannier,cwork,lcwork,rwork2,info) + IF(info/=0) CALL errore('compute_amn','Error in computing the SVD of the PSI matrix in the SCDM method',1) +#endif + DEALLOCATE(cwork) + Amat = MATMUL(Umat,VTmat) + DO iw = 1,n_wannier + locibnd = 0 + DO ibnd = 1,nbtot + IF (excluded_band(ibnd)) CYCLE + locibnd = locibnd + 1 + IF (ionode) WRITE(iun_amn,'(3i5,2f18.12)') locibnd, iw, ik, REAL(Amat(locibnd,iw)), AIMAG(Amat(locibnd,iw)) ENDDO + ENDDO + ENDDO ! k-points + + ! vv: Deallocate all the variables for the SCDM method + DEALLOCATE(kpt_latt) + DEALLOCATE(psi_gamma) + DEALLOCATE(nowfc) + DEALLOCATE(nowfc1) + DEALLOCATE(focc) + DEALLOCATE(piv) + DEALLOCATE(qr_tau) + DEALLOCATE(rwork) + DEALLOCATE(rwork2) + DEALLOCATE(rpos) + DEALLOCATE(cpos) + DEALLOCATE(Umat) + DEALLOCATE(VTmat) + DEALLOCATE(Amat) + DEALLOCATE(singval) + +#if defined(__MPI) + DEALLOCATE( psic_all ) #endif + + IF (ionode .and. wan_mode=='standalone') CLOSE (iun_amn) + WRITE(stdout,'(/)') + WRITE(stdout,*) ' AMN calculated' + CALL stop_clock( 'compute_amn' ) + + RETURN +END SUBROUTINE compute_amn_with_scdm + + +SUBROUTINE compute_amn_with_scdm_spinor + ! + ! jml: scdm for noncollinear case + ! + USE constants, ONLY : rytoev, pi + USE io_global, ONLY : stdout, ionode, ionode_id + USE wvfct, ONLY : nbnd, et, npwx + USE gvecw, ONLY : gcutw + USE control_flags, ONLY : gamma_only + USE wavefunctions_module, ONLY : evc, psic_nc + USE io_files, ONLY : nwordwfc, iunwfc + USE wannier + USE klist, ONLY : nkstot, xk, ngk, igk_k + USE gvect, ONLY : g, ngm, mill + USE fft_base, ONLY : dffts !vv: unk for the SCDM-k algorithm + USE scatter_mod, ONLY : gather_grid + USE fft_interfaces, ONLY : invfft !vv: inverse fft transform for computing the unk's on a grid + USE noncollin_module,ONLY : noncolin, npol + USE mp, ONLY : mp_bcast, mp_barrier, mp_sum + USE mp_world, ONLY : world_comm + USE mp_global, ONLY : intra_pool_comm + USE cell_base, ONLY : at + USE ions_base, ONLY : ntyp => nsp, tau + USE uspp_param, ONLY : upf + + IMPLICIT NONE + + INTEGER, EXTERNAL :: find_free_unit + COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & + qr_tau(:), cwork(:), cwork2(:), Umat(:,:), VTmat(:,:), Amat(:,:) ! vv: complex arrays for the SVD factorization + COMPLEX(DP), ALLOCATABLE :: phase_g(:,:) ! jml + REAL(DP), ALLOCATABLE :: focc(:), rwork(:), rwork2(:), singval(:), rpos(:,:), cpos(:,:) ! vv: Real array for the QR factorization and SVD + INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization + INTEGER, ALLOCATABLE :: piv_pos(:), piv_spin(:) ! jml: position and spin index of piv + COMPLEX(DP) :: tmp_cwork(2) + COMPLEX(DP) :: nowfc_tmp ! jml + REAL(DP):: ddot, sumk, norm_psi, f_gamma, tpi_r_dot_g + INTEGER :: ik, npw, ibnd, iw, ikevc, nrtot, ipt, info, lcwork, locibnd, & + jpt,kpt,lpt, ib, istart, gamma_idx, minmn, minmn2, maxmn2, numbands, nbtot, & + ig, ig_local, count_piv_spin, ispin ! jml + CHARACTER (len=9) :: cdate,ctime + CHARACTER (len=60) :: header + LOGICAL :: any_uspp, found_gamma + +#if defined(__MPI) + INTEGER :: nxxs + COMPLEX(DP),ALLOCATABLE :: psic_all(:,:) + nxxs = dffts%nr1x * dffts%nr2x * dffts%nr3x + ALLOCATE(psic_all(nxxs, 2) ) +#endif + + ! vv: Write info about SCDM in output + IF (TRIM(scdm_entanglement) == 'isolated') THEN + WRITE(stdout,'(1x,a,a/)') 'Case : ',trim(scdm_entanglement) + ELSEIF (TRIM(scdm_entanglement) == 'erfc' .OR. & + TRIM(scdm_entanglement) == 'gaussian') THEN + WRITE(stdout,'(1x,a,a)') 'Case : ',trim(scdm_entanglement) + WRITE(stdout,'(1x,a,f10.3,a/,1x,a,f10.3,a/)') 'mu = ', scdm_mu, ' eV', 'sigma =', scdm_sigma, ' eV' + ENDIF + + CALL start_clock( 'compute_amn' ) + + any_uspp =any (upf(1:ntyp)%tvanp) + + ! vv: Error for using SCDM with Ultrasoft pseudopotentials + !IF (any_uspp) THEN + ! call errore('pw2wannier90','The SCDM method does not work with Ultrasoft pseudopotential yet.',1) + !ENDIF + + ! vv: Error for using SCDM with gamma_only + IF (gamma_only) THEN + call errore('pw2wannier90','The SCDM method does not work with gamma_only calculations.',1) + ENDIF + ! vv: Allocate all the variables for the SCDM method: + ! 1)For the QR decomposition + ! 2)For the unk's on the real grid + ! 3)For the SVD + IF(TRIM(scdm_entanglement) == 'isolated') THEN + numbands=n_wannier + nbtot=n_wannier + nexband + ELSE + numbands=nbnd-nexband + nbtot=nbnd + ENDIF + nrtot = dffts%nr1*dffts%nr2*dffts%nr3 + info = 0 + minmn = MIN(numbands,nrtot*2) ! jml: spinor + ALLOCATE(qr_tau(2*minmn)) + ALLOCATE(piv(nrtot*2)) ! jml: spinor + ALLOCATE(piv_pos(n_wannier)) ! jml: spinor + ALLOCATE(piv_spin(n_wannier)) ! jml: spinor + piv(:) = 0 + ALLOCATE(rwork(2*nrtot*2)) ! jml: spinor + rwork(:) = 0.0_DP + + ALLOCATE(kpt_latt(3,iknum)) + ALLOCATE(nowfc1(n_wannier,numbands)) + ALLOCATE(nowfc(n_wannier,numbands)) + ALLOCATE(psi_gamma(nrtot*2,numbands)) ! jml: spinor + ALLOCATE(focc(numbands)) + minmn2 = MIN(numbands,n_wannier) + maxmn2 = MAX(numbands,n_wannier) + ALLOCATE(rwork2(5*minmn2)) + + ALLOCATE(rpos(nrtot,3)) ! jml: spinor + ALLOCATE(cpos(n_wannier,3)) + ALLOCATE(phase(n_wannier)) + ALLOCATE(singval(n_wannier)) + ALLOCATE(Umat(numbands,n_wannier)) + ALLOCATE(VTmat(n_wannier,n_wannier)) + ALLOCATE(Amat(numbands,n_wannier)) + + IF (wan_mode=='library') ALLOCATE(a_mat(num_bands,n_wannier,iknum)) + + IF (wan_mode=='standalone') THEN + iun_amn = find_free_unit() + IF (ionode) OPEN (unit=iun_amn, file=trim(seedname)//".amn",form='formatted') + ENDIF + + WRITE(stdout,'(a,i8)') ' AMN: iknum = ',iknum + ! + IF (wan_mode=='standalone') THEN + CALL date_and_tim( cdate, ctime ) + header='Created on '//cdate//' at '//ctime//' with SCDM ' + IF (ionode) THEN + WRITE (iun_amn,*) header + WRITE (iun_amn,'(3i8,xxx,2f10.6)') numbands, iknum, n_wannier, scdm_mu, scdm_sigma + ENDIF + ENDIF + + !vv: Find Gamma-point index in the list of k-vectors + ik = 0 + gamma_idx = 1 + sumk = -1.0_DP + found_gamma = .false. + kpt_latt(:,1:iknum)=xk(:,1:iknum) + CALL cryst_to_cart(iknum,kpt_latt,at,-1) + DO WHILE(sumk/=0.0_DP .and. ik < iknum) + ik = ik + 1 + sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2) + IF (sumk==0.0_DP) THEN + found_gamma = .true. + gamma_idx = ik + ENDIF + END DO + IF (.not. found_gamma) call errore('compute_amn','No Gamma point found.',1) + + f_gamma = 0.0_DP + ik = gamma_idx + locibnd = 0 + CALL davcio (evc, 2*nwordwfc, iunwfc, ik, -1 ) + DO ibnd=1,nbtot + IF(excluded_band(ibnd)) CYCLE + locibnd = locibnd + 1 + ! check locibnd <= numbands + IF (locibnd > numbands) call errore('compute_amn','Something wrong with the number of bands. Check exclude_bands.') + IF(TRIM(scdm_entanglement) == 'isolated') THEN + f_gamma = 1.0_DP + ELSEIF (TRIM(scdm_entanglement) == 'erfc') THEN + f_gamma = 0.5_DP*ERFC((et(ibnd,ik)*rytoev - scdm_mu)/scdm_sigma) + ELSEIF (TRIM(scdm_entanglement) == 'gaussian') THEN + f_gamma = EXP(-1.0_DP*((et(ibnd,ik)*rytoev - scdm_mu)**2)/(scdm_sigma**2)) + ELSE + call errore('compute_amn','scdm_entanglement value not recognized.',1) + END IF + npw = ngk(ik) + ! vv: Compute unk's on a real grid (the fft grid) + psic_nc(:,:) = (0.D0,0.D0) + psic_nc(dffts%nl (igk_k (1:npw,ik) ), 1) = evc (1:npw,ibnd) + psic_nc(dffts%nl (igk_k (1:npw,ik) ), 2) = evc (1+npwx:npw+npwx,ibnd) + CALL invfft ('Wave', psic_nc(:,1), dffts) + CALL invfft ('Wave', psic_nc(:,2), dffts) + +#if defined(__MPI) + CALL gather_grid(dffts, psic_nc(:,1), psic_all(:,1)) + CALL gather_grid(dffts, psic_nc(:,2), psic_all(:,2)) + norm_psi = sqrt( real(sum(psic_all(1:nrtot, 1)*conjg(psic_all(1:nrtot, 1))),kind=DP) & + +real(sum(psic_all(1:nrtot, 2)*conjg(psic_all(1:nrtot, 2))),kind=DP) ) + ! vv: Gamma only + ! vv: Build Psi_k = Unk * focc + psi_gamma(1:nrtot, locibnd) = psic_all(1:nrtot, 1) * f_gamma / norm_psi + psi_gamma(1+nrtot:2*nrtot,locibnd) = psic_all(1:nrtot, 2) * f_gamma / norm_psi +#else + norm_psi = sqrt( real(sum(psic_nc(1:nrtot, 1)*conjg(psic_nc(1:nrtot, 1))),kind=DP) & + +real(sum(psic_nc(1:nrtot, 2)*conjg(psic_nc(1:nrtot, 2))),kind=DP) ) + psi_gamma(1:nrtot, locibnd) = psic_nc(1:nrtot, 1) * f_gamma / norm_psi + psi_gamma(1+nrtot:2*nrtot,locibnd) = psic_nc(1:nrtot, 2) * f_gamma / norm_psi +#endif + ENDDO + + ! vv: Perform QR factorization with pivoting on Psi_Gamma + ! vv: Preliminary call to define optimal values for lwork and cwork size + CALL ZGEQP3(numbands,nrtot*2,TRANSPOSE(CONJG(psi_gamma)),numbands,piv,qr_tau,tmp_cwork,-1,rwork,info) + IF(info/=0) call errore('compute_amn','Error in computing the QR factorization',1) + lcwork = AINT(REAL(tmp_cwork(1))) + tmp_cwork(:) = (0.0_DP,0.0_DP) + piv(:) = 0 + rwork(:) = 0.0_DP + ALLOCATE(cwork(lcwork)) + cwork(:) = (0.0_DP,0.0_DP) +#if defined(__MPI) + IF(ionode) THEN + CALL ZGEQP3(numbands,nrtot*2,TRANSPOSE(CONJG(psi_gamma)),numbands,piv,qr_tau,cwork,lcwork,rwork,info) + IF(info/=0) call errore('compute_amn','Error in computing the QR factorization',1) + ENDIF + CALL mp_bcast(piv,ionode_id,world_comm) +#else + ! vv: Perform QR factorization with pivoting on Psi_Gamma + CALL ZGEQP3(numbands,nrtot*2,TRANSPOSE(CONJG(psi_gamma)),numbands,piv,qr_tau,cwork,lcwork,rwork,info) + IF(info/=0) call errore('compute_amn','Error in computing the QR factorization',1) +#endif + DEALLOCATE(cwork) + tmp_cwork(:) = (0.0_DP,0.0_DP) + + ! jml: calculate position and spin part of piv + count_piv_spin = 0 + DO iw = 1, n_wannier + IF (piv(iw) .le. nrtot) then + piv_pos(iw) = piv(iw) + piv_spin(iw) = 1 + count_piv_spin = count_piv_spin + 1 + else + piv_pos(iw) = piv(iw) - nrtot + piv_spin(iw) = 2 + end if + END DO + WRITE(stdout, '(a,I5)') " Number of pivot points with spin up : ", count_piv_spin + WRITE(stdout, '(a,I5)') " Number of pivot points with spin down: ", n_wannier - count_piv_spin + + ! vv: Compute the points + lpt = 0 + rpos(:,:) = 0.0_DP + cpos(:,:) = 0.0_DP + DO kpt = 0,dffts%nr3-1 + DO jpt = 0,dffts%nr2-1 + DO ipt = 0,dffts%nr1-1 + lpt = lpt + 1 + rpos(lpt,1) = DBLE(ipt)/DBLE(dffts%nr1) + rpos(lpt,2) = DBLE(jpt)/DBLE(dffts%nr2) + rpos(lpt,3) = DBLE(kpt)/DBLE(dffts%nr3) + ENDDO ENDDO + ENDDO + DO iw=1,n_wannier + cpos(iw,:) = rpos(piv_pos(iw),:) + cpos(iw,:) = cpos(iw,:) - ANINT(cpos(iw,:)) + ENDDO + + DO ik=1,iknum + WRITE (stdout,'(i8)',advance='no') ik + IF( MOD(ik,10) == 0 ) WRITE (stdout,*) + FLUSH(stdout) + ikevc = ik + ikstart - 1 + + ! vv: SCDM method for generating the Amn matrix + ! jml: calculate of psi_nk at pivot points using slow FT + ! This is faster than using invfft because the number of pivot + ! points is much smaller than the number of FFT grid points. + phase(:) = (0.0_DP,0.0_DP) + nowfc1(:,:) = (0.0_DP,0.0_DP) + nowfc(:,:) = (0.0_DP,0.0_DP) + Umat(:,:) = (0.0_DP,0.0_DP) + VTmat(:,:) = (0.0_DP,0.0_DP) + Amat(:,:) = (0.0_DP,0.0_DP) + singval(:) = 0.0_DP + rwork2(:) = 0.0_DP + + ! jml: calculate phase factors before the loop over bands + npw = ngk(ik) + ALLOCATE(phase_g(npw, n_wannier)) + DO iw = 1, n_wannier + phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& + &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) + + DO ig_local = 1, npw + ig = igk_k(ig_local,ik) + tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & + & + cpos(iw,2) * REAL(mill(2,ig), DP) & + & + cpos(iw,3) * REAL(mill(3,ig), DP) ) + phase_g(ig_local, iw) = cmplx(COS(tpi_r_dot_g), SIN(tpi_r_dot_g), kind=DP) + END DO + END DO + + locibnd = 0 + CALL davcio (evc, 2*nwordwfc, iunwfc, ikevc, -1 ) + DO ibnd=1,nbtot + IF (excluded_band(ibnd)) CYCLE + locibnd = locibnd + 1 + ! vv: Define the occupation numbers matrix according to scdm_entanglement + IF(TRIM(scdm_entanglement) == 'isolated') THEN + focc(locibnd) = 1.0_DP + ELSEIF (TRIM(scdm_entanglement) == 'erfc') THEN + focc(locibnd) = 0.5_DP*ERFC((et(ibnd,ik)*rytoev - scdm_mu)/scdm_sigma) + ELSEIF (TRIM(scdm_entanglement) == 'gaussian') THEN + focc(locibnd) = EXP(-1.0_DP*((et(ibnd,ik)*rytoev - scdm_mu)**2)/(scdm_sigma**2)) + ELSE + call errore('compute_amn','scdm_entanglement value not recognized.',1) + END IF + + norm_psi= REAL(SUM( evc(1:npw,ibnd) * CONJG(evc(1:npw,ibnd)) )) & + + REAL(SUM( evc(1+npwx:npw+npwx,ibnd) * CONJG(evc(1+npwx:npw+npwx,ibnd)) )) + CALL mp_sum(norm_psi, intra_pool_comm) + norm_psi= sqrt(norm_psi) + + ! jml: nowfc = sum_G (psi(G) * exp(i*G*r)) * focc * phase(iw) / norm_psi + DO iw = 1, n_wannier + if (piv_spin(iw) == 1) then ! spin up + nowfc_tmp = sum( evc(1:npw, ibnd) * phase_g(1:npw, iw) ) + else ! spin down + nowfc_tmp = sum( evc(1+npwx:npw+npwx, ibnd) * phase_g(1:npw, iw) ) + end if + + nowfc(iw, locibnd) = nowfc_tmp * phase(iw) * focc(locibnd) / norm_psi + ENDDO + + END DO ! ibnd + CALL mp_sum(nowfc, intra_pool_comm) ! jml + DEALLOCATE(phase_g) ! jml CALL ZGESVD('S','S',numbands,n_wannier,TRANSPOSE(CONJG(nowfc)),numbands,& &singval,Umat,numbands,VTmat,n_wannier,tmp_cwork,-1,rwork2,info) @@ -3568,8 +3961,10 @@ SUBROUTINE compute_amn_with_scdm IF(info/=0) CALL errore('compute_amn','Error in computing the SVD of the PSI matrix in the SCDM method',1) #endif DEALLOCATE(cwork) - + Amat = MATMUL(Umat,VTmat) + + CALL start_clock( 'scdm_write' ) DO iw = 1,n_wannier locibnd = 0 DO ibnd = 1,nbtot @@ -3578,6 +3973,7 @@ SUBROUTINE compute_amn_with_scdm IF (ionode) WRITE(iun_amn,'(3i5,2f18.12)') locibnd, iw, ik, REAL(Amat(locibnd,iw)), AIMAG(Amat(locibnd,iw)) ENDDO ENDDO + CALL stop_clock( 'scdm_write' ) ENDDO ! k-points ! vv: Deallocate all the variables for the SCDM method @@ -3587,6 +3983,8 @@ SUBROUTINE compute_amn_with_scdm DEALLOCATE(nowfc1) DEALLOCATE(focc) DEALLOCATE(piv) + DEALLOCATE(piv_pos) + DEALLOCATE(piv_spin) DEALLOCATE(qr_tau) DEALLOCATE(rwork) DEALLOCATE(rwork2) @@ -3607,7 +4005,8 @@ SUBROUTINE compute_amn_with_scdm CALL stop_clock( 'compute_amn' ) RETURN -END SUBROUTINE compute_amn_with_scdm +END SUBROUTINE compute_amn_with_scdm_spinor + subroutine orient_gf_spinor(npw) use constants, only: eps6 diff --git a/pwscf/v6.4/pw2wannier90.f90 b/pwscf/v6.4/pw2wannier90.f90 index 83aa27361..bd4dab647 100644 --- a/pwscf/v6.4/pw2wannier90.f90 +++ b/pwscf/v6.4/pw2wannier90.f90 @@ -15,6 +15,7 @@ ! Jonathan Yates and Arash Mostofi ! Takashi Koretsune and Florian Thoele -- noncollinear and USPPs ! Valerio Vitale - Selected columns of density matrix (SCDM) +! Jae-Mo Lihm - SCDM with noncollinear ! ! ! NOTE: old_spinor_proj is still available for compatibility with old @@ -232,8 +233,6 @@ PROGRAM pw2wannier90 ! IF (noncolin.and.gamma_only) CALL errore('pw2wannier90',& 'Non-collinear and gamma_only not implemented',1) - IF (noncolin.and.scdm_proj) CALL errore('pw2wannier90',& - 'Non-collinear and SCDM not implemented',1) IF (gamma_only.and.scdm_proj) CALL errore('pw2wannier90',& 'Gamma_only and SCDM not implemented',1) IF (scdm_proj) then @@ -305,7 +304,11 @@ PROGRAM pw2wannier90 WRITE(stdout,*) ' *** Compute A with SCDM-k' WRITE(stdout,*) ' --------------------------' WRITE(stdout,*) - CALL compute_amn_with_scdm + if (noncolin) then + CALL compute_amn_with_scdm_spinor + else + CALL compute_amn_with_scdm + end if ELSE WRITE(stdout,*) ' --------------------------' WRITE(stdout,*) ' *** Compute A projections' @@ -946,10 +949,41 @@ SUBROUTINE read_nnkp ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) ) endif + IF (ionode) THEN ! read from ionode only + DO iw=1,n_proj + READ(iun_nnkp,*) (center_w(i,iw), i=1,3), l_w(iw), mr_w(iw), r_w(iw) + READ(iun_nnkp,*) (zaxis(i,iw),i=1,3),(xaxis(i,iw),i=1,3),alpha_w(iw) + xnorm = sqrt(xaxis(1,iw)*xaxis(1,iw) + xaxis(2,iw)*xaxis(2,iw) + & + xaxis(3,iw)*xaxis(3,iw)) + IF (xnorm < eps6) CALL errore ('read_nnkp',' |xaxis| < eps ',1) + znorm = sqrt(zaxis(1,iw)*zaxis(1,iw) + zaxis(2,iw)*zaxis(2,iw) + & + zaxis(3,iw)*zaxis(3,iw)) + IF (znorm < eps6) CALL errore ('read_nnkp',' |zaxis| < eps ',1) + coseno = (xaxis(1,iw)*zaxis(1,iw) + xaxis(2,iw)*zaxis(2,iw) + & + xaxis(3,iw)*zaxis(3,iw))/xnorm/znorm + IF (abs(coseno) > eps6) & + CALL errore('read_nnkp',' xaxis and zaxis are not orthogonal !',1) + IF (alpha_w(iw) < eps6) & + CALL errore('read_nnkp',' zona value must be positive', 1) + ! convert wannier center in cartesian coordinates (in unit of alat) + CALL cryst_to_cart( 1, center_w(:,iw), at, 1 ) + if(noncolin.and..not.old_spinor_proj) then + READ(iun_nnkp,*) spin_eig(iw),(spin_qaxis(i,iw),i=1,3) + xnorm = sqrt(spin_qaxis(1,iw)*spin_qaxis(1,iw) + spin_qaxis(2,iw)*spin_qaxis(2,iw) + & + spin_qaxis(3,iw)*spin_qaxis(3,iw)) + IF (xnorm < eps6) CALL errore ('read_nnkp',' |xaxis| < eps ',1) + spin_qaxis(:,iw)=spin_qaxis(:,iw)/xnorm + endif + ENDDO + ENDIF + ! automatic projections IF (ionode) THEN CALL scan_file_to('auto_projections',found) IF (found) THEN + READ (iun_nnkp, *) n_wannier + READ (iun_nnkp, *) tmp_auto + IF (scdm_proj) THEN IF (n_proj > 0) THEN WRITE(stdout,'(//, " ****** begin Error message ******",/)') @@ -959,8 +993,6 @@ SUBROUTINE read_nnkp WRITE(stdout,'(/, " ****** end Error message ******",//)') CALL errore( 'pw2wannier90', 'Inconsistent options for projections.', 1 ) ELSE - READ (iun_nnkp, *) n_wannier - READ (iun_nnkp, *) tmp_auto IF (tmp_auto /= 0) CALL errore( 'pw2wannier90', 'Second entry in auto_projections block is not 0. ' // & 'See Wannier90 User Guide in the auto_projections section for clarifications.', 1 ) ENDIF @@ -978,34 +1010,6 @@ SUBROUTINE read_nnkp ENDIF ENDIF - IF (ionode) THEN ! read from ionode only - DO iw=1,n_proj - READ(iun_nnkp,*) (center_w(i,iw), i=1,3), l_w(iw), mr_w(iw), r_w(iw) - READ(iun_nnkp,*) (zaxis(i,iw),i=1,3),(xaxis(i,iw),i=1,3),alpha_w(iw) - xnorm = sqrt(xaxis(1,iw)*xaxis(1,iw) + xaxis(2,iw)*xaxis(2,iw) + & - xaxis(3,iw)*xaxis(3,iw)) - IF (xnorm < eps6) CALL errore ('read_nnkp',' |xaxis| < eps ',1) - znorm = sqrt(zaxis(1,iw)*zaxis(1,iw) + zaxis(2,iw)*zaxis(2,iw) + & - zaxis(3,iw)*zaxis(3,iw)) - IF (znorm < eps6) CALL errore ('read_nnkp',' |zaxis| < eps ',1) - coseno = (xaxis(1,iw)*zaxis(1,iw) + xaxis(2,iw)*zaxis(2,iw) + & - xaxis(3,iw)*zaxis(3,iw))/xnorm/znorm - IF (abs(coseno) > eps6) & - CALL errore('read_nnkp',' xaxis and zaxis are not orthogonal !',1) - IF (alpha_w(iw) < eps6) & - CALL errore('read_nnkp',' zona value must be positive', 1) - ! convert wannier center in cartesian coordinates (in unit of alat) - CALL cryst_to_cart( 1, center_w(:,iw), at, 1 ) - if(noncolin.and..not.old_spinor_proj) then - READ(iun_nnkp,*) spin_eig(iw),(spin_qaxis(i,iw),i=1,3) - xnorm = sqrt(spin_qaxis(1,iw)*spin_qaxis(1,iw) + spin_qaxis(2,iw)*spin_qaxis(2,iw) + & - spin_qaxis(3,iw)*spin_qaxis(3,iw)) - IF (xnorm < eps6) CALL errore ('read_nnkp',' |xaxis| < eps ',1) - spin_qaxis(:,iw)=spin_qaxis(:,iw)/xnorm - endif - ENDDO - ENDIF - ! Broadcast CALL mp_bcast(n_wannier,ionode_id, world_comm) CALL mp_bcast(center_w,ionode_id, world_comm) @@ -3271,13 +3275,14 @@ SUBROUTINE compute_amn_with_scdm USE io_files, ONLY : nwordwfc, iunwfc USE wannier USE klist, ONLY : nkstot, xk, ngk, igk_k - USE gvect, ONLY : g, ngm + USE gvect, ONLY : g, ngm, mill USE fft_base, ONLY : dffts !vv: unk for the SCDM-k algorithm USE scatter_mod, ONLY : gather_grid USE fft_interfaces, ONLY : invfft !vv: inverse fft transform for computing the unk's on a grid USE noncollin_module,ONLY : noncolin, npol - USE mp, ONLY : mp_bcast, mp_barrier + USE mp, ONLY : mp_bcast, mp_barrier, mp_sum USE mp_world, ONLY : world_comm + USE mp_pools, ONLY : intra_pool_comm USE cell_base, ONLY : at USE ions_base, ONLY : ntyp => nsp, tau USE uspp_param, ONLY : upf @@ -3287,12 +3292,15 @@ SUBROUTINE compute_amn_with_scdm INTEGER, EXTERNAL :: find_free_unit COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & qr_tau(:), cwork(:), cwork2(:), Umat(:,:), VTmat(:,:), Amat(:,:) ! vv: complex arrays for the SVD factorization + COMPLEX(DP), ALLOCATABLE :: phase_g(:,:) ! jml REAL(DP), ALLOCATABLE :: focc(:), rwork(:), rwork2(:), singval(:), rpos(:,:), cpos(:,:) ! vv: Real array for the QR factorization and SVD INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization COMPLEX(DP) :: tmp_cwork(2) - REAL(DP):: ddot, sumk, norm_psi, f_gamma + COMPLEX(DP) :: nowfc_tmp ! jml + REAL(DP):: ddot, sumk, norm_psi, f_gamma, tpi_r_dot_g INTEGER :: ik, npw, ibnd, iw, ikevc, nrtot, ipt, info, lcwork, locibnd, & - jpt,kpt,lpt, ib, istart, gamma_idx, minmn, minmn2, maxmn2, numbands, nbtot + jpt,kpt,lpt, ib, istart, gamma_idx, minmn, minmn2, maxmn2, numbands, nbtot, & + ig, ig_local ! jml CHARACTER (len=9) :: cdate,ctime CHARACTER (len=60) :: header LOGICAL :: any_uspp, found_gamma @@ -3317,11 +3325,6 @@ SUBROUTINE compute_amn_with_scdm any_uspp =any (upf(1:ntyp)%tvanp) - ! vv: Error for using SCDM with non-collinear spin calculations - IF (noncolin) THEN - call errore('pw2wannier90','The SCDM method is not compatible with non-collinear spin yet.',1) - ENDIF - ! vv: Error for using SCDM with Ultrasoft pseudopotentials !IF (any_uspp) THEN ! call errore('pw2wannier90','The SCDM method does not work with Ultrasoft pseudopotential yet.',1) @@ -3406,6 +3409,7 @@ SUBROUTINE compute_amn_with_scdm f_gamma = 0.0_DP ik = gamma_idx locibnd = 0 + CALL davcio (evc, 2*nwordwfc, iunwfc, ik, -1 ) DO ibnd=1,nbtot IF(excluded_band(ibnd)) CYCLE locibnd = locibnd + 1 @@ -3420,7 +3424,6 @@ SUBROUTINE compute_amn_with_scdm ELSE call errore('compute_amn','scdm_entanglement value not recognized.',1) END IF - CALL davcio (evc, 2*nwordwfc, iunwfc, ik, -1 ) npw = ngk(ik) ! vv: Compute unk's on a real grid (the fft grid) psic(:) = (0.D0,0.D0) @@ -3474,9 +3477,9 @@ SUBROUTINE compute_amn_with_scdm DO jpt = 0,dffts%nr2-1 DO ipt = 0,dffts%nr1-1 lpt = lpt + 1 - rpos(lpt,1) = REAL(ipt)/dffts%nr1 - rpos(lpt,2) = REAL(jpt)/dffts%nr2 - rpos(lpt,3) = REAL(kpt)/dffts%nr3 + rpos(lpt,1) = REAL(ipt, DP) / REAL(dffts%nr1, DP) + rpos(lpt,2) = REAL(jpt, DP) / REAL(dffts%nr2, DP) + rpos(lpt,3) = REAL(kpt, DP) / REAL(dffts%nr3, DP) ENDDO ENDDO ENDDO @@ -3490,12 +3493,11 @@ SUBROUTINE compute_amn_with_scdm IF( MOD(ik,10) == 0 ) WRITE (stdout,*) FLUSH(stdout) ikevc = ik + ikstart - 1 -! if(noncolin) then -! call davcio (evc_nc, 2*nwordwfc, iunwfc, ikevc, -1 ) -! else -! end if ! vv: SCDM method for generating the Amn matrix + ! jml: calculate of psi_nk at pivot points using slow FT + ! This is faster than using invfft because the number of pivot + ! points is much smaller than the number of FFT grid points. phase(:) = (0.0_DP,0.0_DP) nowfc1(:,:) = (0.0_DP,0.0_DP) nowfc(:,:) = (0.0_DP,0.0_DP) @@ -3504,7 +3506,27 @@ SUBROUTINE compute_amn_with_scdm Amat(:,:) = (0.0_DP,0.0_DP) singval(:) = 0.0_DP rwork2(:) = 0.0_DP + + ! jml: calculate phase factors before the loop over bands + npw = ngk(ik) + ALLOCATE(phase_g(npw, n_wannier)) + DO iw = 1, n_wannier + phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& + &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) + + DO ig_local = 1, npw + ig = igk_k(ig_local,ik) + tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & + & + cpos(iw,2) * REAL(mill(2,ig), DP) & + & + cpos(iw,3) * REAL(mill(3,ig), DP) ) + phase_g(ig_local, iw) = cmplx(COS(tpi_r_dot_g), SIN(tpi_r_dot_g), kind=DP) + END DO + END DO + locibnd = 0 + CALL davcio (evc, 2*nwordwfc, iunwfc, ikevc, -1 ) ! vv: Generate the occupation numbers matrix according to scdm_entanglement DO ibnd=1,nbtot IF (excluded_band(ibnd)) CYCLE @@ -3519,35 +3541,404 @@ SUBROUTINE compute_amn_with_scdm ELSE call errore('compute_amn','scdm_entanglement value not recognized.',1) END IF - CALL davcio (evc, 2*nwordwfc, iunwfc, ikevc, -1 ) - npw = ngk(ik) - psic(:) = (0.D0,0.D0) - psic(dffts%nl (igk_k (1:npw,ik) ) ) = evc (1:npw,ibnd) - CALL invfft ('Wave', psic, dffts) -#if defined(__MPI) - CALL gather_grid(dffts,psic,psic_all) - norm_psi = sqrt(real(sum(psic_all(1:nrtot)*conjg(psic_all(1:nrtot))),kind=DP)) - psic_all(1:nrtot) = psic_all(1:nrtot)/ norm_psi - DO iw = 1,n_wannier - phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& - &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) - nowfc(iw,locibnd) = phase(iw)*psic_all(piv(iw))*focc(locibnd) + + norm_psi = REAL(SUM( evc(1:npw, ibnd) * CONJG(evc(1:npw, ibnd)) )) + CALL mp_sum(norm_psi, intra_pool_comm) + norm_psi = SQRT(norm_psi) + + ! jml: nowfc = sum_G (psi(G) * exp(i*G*r)) * focc * phase(iw) / norm_psi + DO iw = 1, n_wannier + nowfc_tmp = SUM( evc(1:npw, ibnd) * phase_g(1:npw, iw) ) + nowfc(iw,locibnd) = nowfc_tmp * phase(iw) * focc(locibnd) / norm_psi ENDDO + + ENDDO + CALL mp_sum(nowfc, intra_pool_comm) ! jml + DEALLOCATE(phase_g) ! jml + + CALL ZGESVD('S','S',numbands,n_wannier,TRANSPOSE(CONJG(nowfc)),numbands,& + &singval,Umat,numbands,VTmat,n_wannier,tmp_cwork,-1,rwork2,info) + lcwork = AINT(REAL(tmp_cwork(1))) + tmp_cwork(:) = (0.0_DP,0.0_DP) + ALLOCATE(cwork(lcwork)) +#if defined(__MPI) + IF(ionode) THEN + ! vv: SVD to generate orthogonal projections + CALL ZGESVD('S','S',numbands,n_wannier,TRANSPOSE(CONJG(nowfc)),numbands,& + &singval,Umat,numbands,VTmat,n_wannier,cwork,lcwork,rwork2,info) + IF(info/=0) CALL errore('compute_amn','Error in computing the SVD of the PSI matrix in the SCDM method',1) + ENDIF + CALL mp_bcast(Umat,ionode_id,world_comm) + CALL mp_bcast(VTmat,ionode_id,world_comm) #else - norm_psi = sqrt(real(sum(psic(1:nrtot)*conjg(psic(1:nrtot))),kind=DP)) - psic(1:nrtot) = psic(1:nrtot)/ norm_psi - DO iw = 1,n_wannier - phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& - &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) - nowfc(iw,locibnd) = phase(iw)*psic(piv(iw))*focc(locibnd) + ! vv: SVD to generate orthogonal projections + CALL ZGESVD('S','S',numbands,n_wannier,TRANSPOSE(CONJG(nowfc)),numbands,& + &singval,Umat,numbands,VTmat,n_wannier,cwork,lcwork,rwork2,info) + IF(info/=0) CALL errore('compute_amn','Error in computing the SVD of the PSI matrix in the SCDM method',1) +#endif + DEALLOCATE(cwork) + Amat = MATMUL(Umat,VTmat) + DO iw = 1,n_wannier + locibnd = 0 + DO ibnd = 1,nbtot + IF (excluded_band(ibnd)) CYCLE + locibnd = locibnd + 1 + IF (ionode) WRITE(iun_amn,'(3i5,2f18.12)') locibnd, iw, ik, REAL(Amat(locibnd,iw)), AIMAG(Amat(locibnd,iw)) ENDDO + ENDDO + ENDDO ! k-points + + ! vv: Deallocate all the variables for the SCDM method + DEALLOCATE(kpt_latt) + DEALLOCATE(psi_gamma) + DEALLOCATE(nowfc) + DEALLOCATE(nowfc1) + DEALLOCATE(focc) + DEALLOCATE(piv) + DEALLOCATE(qr_tau) + DEALLOCATE(rwork) + DEALLOCATE(rwork2) + DEALLOCATE(rpos) + DEALLOCATE(cpos) + DEALLOCATE(Umat) + DEALLOCATE(VTmat) + DEALLOCATE(Amat) + DEALLOCATE(singval) + +#if defined(__MPI) + DEALLOCATE( psic_all ) +#endif + + IF (ionode .and. wan_mode=='standalone') CLOSE (iun_amn) + WRITE(stdout,'(/)') + WRITE(stdout,*) ' AMN calculated' + CALL stop_clock( 'compute_amn' ) + + RETURN +END SUBROUTINE compute_amn_with_scdm + + +SUBROUTINE compute_amn_with_scdm_spinor + ! + ! jml: scdm for noncollinear case + ! + USE constants, ONLY : rytoev, pi + USE io_global, ONLY : stdout, ionode, ionode_id + USE wvfct, ONLY : nbnd, et, npwx + USE gvecw, ONLY : gcutw + USE control_flags, ONLY : gamma_only + USE wavefunctions, ONLY : evc, psic_nc + USE io_files, ONLY : nwordwfc, iunwfc + USE wannier + USE klist, ONLY : nkstot, xk, ngk, igk_k + USE gvect, ONLY : g, ngm, mill + USE fft_base, ONLY : dffts !vv: unk for the SCDM-k algorithm + USE scatter_mod, ONLY : gather_grid + USE fft_interfaces, ONLY : invfft !vv: inverse fft transform for computing the unk's on a grid + USE noncollin_module,ONLY : noncolin, npol + USE mp, ONLY : mp_bcast, mp_barrier, mp_sum + USE mp_world, ONLY : world_comm + USE mp_pools, ONLY : intra_pool_comm + USE cell_base, ONLY : at + USE ions_base, ONLY : ntyp => nsp, tau + USE uspp_param, ONLY : upf + + IMPLICIT NONE + + INTEGER, EXTERNAL :: find_free_unit + COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & + qr_tau(:), cwork(:), cwork2(:), Umat(:,:), VTmat(:,:), Amat(:,:) ! vv: complex arrays for the SVD factorization + COMPLEX(DP), ALLOCATABLE :: phase_g(:,:) ! jml + REAL(DP), ALLOCATABLE :: focc(:), rwork(:), rwork2(:), singval(:), rpos(:,:), cpos(:,:) ! vv: Real array for the QR factorization and SVD + INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization + INTEGER, ALLOCATABLE :: piv_pos(:), piv_spin(:) ! jml: position and spin index of piv + COMPLEX(DP) :: tmp_cwork(2) + COMPLEX(DP) :: nowfc_tmp ! jml + REAL(DP):: ddot, sumk, norm_psi, f_gamma, tpi_r_dot_g + INTEGER :: ik, npw, ibnd, iw, ikevc, nrtot, ipt, info, lcwork, locibnd, & + jpt,kpt,lpt, ib, istart, gamma_idx, minmn, minmn2, maxmn2, numbands, nbtot, & + ig, ig_local, count_piv_spin, ispin ! jml + CHARACTER (len=9) :: cdate,ctime + CHARACTER (len=60) :: header + LOGICAL :: any_uspp, found_gamma + +#if defined(__MPI) + INTEGER :: nxxs + COMPLEX(DP),ALLOCATABLE :: psic_all(:,:) + nxxs = dffts%nr1x * dffts%nr2x * dffts%nr3x + ALLOCATE(psic_all(nxxs, 2) ) +#endif + + ! vv: Write info about SCDM in output + IF (TRIM(scdm_entanglement) == 'isolated') THEN + WRITE(stdout,'(1x,a,a/)') 'Case : ',trim(scdm_entanglement) + ELSEIF (TRIM(scdm_entanglement) == 'erfc' .OR. & + TRIM(scdm_entanglement) == 'gaussian') THEN + WRITE(stdout,'(1x,a,a)') 'Case : ',trim(scdm_entanglement) + WRITE(stdout,'(1x,a,f10.3,a/,1x,a,f10.3,a/)') 'mu = ', scdm_mu, ' eV', 'sigma =', scdm_sigma, ' eV' + ENDIF + + CALL start_clock( 'compute_amn' ) + + any_uspp =any (upf(1:ntyp)%tvanp) + + ! vv: Error for using SCDM with Ultrasoft pseudopotentials + !IF (any_uspp) THEN + ! call errore('pw2wannier90','The SCDM method does not work with Ultrasoft pseudopotential yet.',1) + !ENDIF + + ! vv: Error for using SCDM with gamma_only + IF (gamma_only) THEN + call errore('pw2wannier90','The SCDM method does not work with gamma_only calculations.',1) + ENDIF + ! vv: Allocate all the variables for the SCDM method: + ! 1)For the QR decomposition + ! 2)For the unk's on the real grid + ! 3)For the SVD + IF(TRIM(scdm_entanglement) == 'isolated') THEN + numbands=n_wannier + nbtot=n_wannier + nexband + ELSE + numbands=nbnd-nexband + nbtot=nbnd + ENDIF + nrtot = dffts%nr1*dffts%nr2*dffts%nr3 + info = 0 + minmn = MIN(numbands,nrtot*2) ! jml: spinor + ALLOCATE(qr_tau(2*minmn)) + ALLOCATE(piv(nrtot*2)) ! jml: spinor + ALLOCATE(piv_pos(n_wannier)) ! jml: spinor + ALLOCATE(piv_spin(n_wannier)) ! jml: spinor + piv(:) = 0 + ALLOCATE(rwork(2*nrtot*2)) ! jml: spinor + rwork(:) = 0.0_DP + + ALLOCATE(kpt_latt(3,iknum)) + ALLOCATE(nowfc1(n_wannier,numbands)) + ALLOCATE(nowfc(n_wannier,numbands)) + ALLOCATE(psi_gamma(nrtot*2,numbands)) ! jml: spinor + ALLOCATE(focc(numbands)) + minmn2 = MIN(numbands,n_wannier) + maxmn2 = MAX(numbands,n_wannier) + ALLOCATE(rwork2(5*minmn2)) + + ALLOCATE(rpos(nrtot,3)) ! jml: spinor + ALLOCATE(cpos(n_wannier,3)) + ALLOCATE(phase(n_wannier)) + ALLOCATE(singval(n_wannier)) + ALLOCATE(Umat(numbands,n_wannier)) + ALLOCATE(VTmat(n_wannier,n_wannier)) + ALLOCATE(Amat(numbands,n_wannier)) + + IF (wan_mode=='library') ALLOCATE(a_mat(num_bands,n_wannier,iknum)) + + IF (wan_mode=='standalone') THEN + iun_amn = find_free_unit() + IF (ionode) OPEN (unit=iun_amn, file=trim(seedname)//".amn",form='formatted') + ENDIF + + WRITE(stdout,'(a,i8)') ' AMN: iknum = ',iknum + ! + IF (wan_mode=='standalone') THEN + CALL date_and_tim( cdate, ctime ) + header='Created on '//cdate//' at '//ctime//' with SCDM ' + IF (ionode) THEN + WRITE (iun_amn,*) header + WRITE (iun_amn,'(3i8,xxx,2f10.6)') numbands, iknum, n_wannier, scdm_mu, scdm_sigma + ENDIF + ENDIF + + !vv: Find Gamma-point index in the list of k-vectors + ik = 0 + gamma_idx = 1 + sumk = -1.0_DP + found_gamma = .false. + kpt_latt(:,1:iknum)=xk(:,1:iknum) + CALL cryst_to_cart(iknum,kpt_latt,at,-1) + DO WHILE(sumk/=0.0_DP .and. ik < iknum) + ik = ik + 1 + sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2) + IF (sumk==0.0_DP) THEN + found_gamma = .true. + gamma_idx = ik + ENDIF + END DO + IF (.not. found_gamma) call errore('compute_amn','No Gamma point found.',1) + + f_gamma = 0.0_DP + ik = gamma_idx + locibnd = 0 + CALL davcio (evc, 2*nwordwfc, iunwfc, ik, -1 ) + DO ibnd=1,nbtot + IF(excluded_band(ibnd)) CYCLE + locibnd = locibnd + 1 + ! check locibnd <= numbands + IF (locibnd > numbands) call errore('compute_amn','Something wrong with the number of bands. Check exclude_bands.') + IF(TRIM(scdm_entanglement) == 'isolated') THEN + f_gamma = 1.0_DP + ELSEIF (TRIM(scdm_entanglement) == 'erfc') THEN + f_gamma = 0.5_DP*ERFC((et(ibnd,ik)*rytoev - scdm_mu)/scdm_sigma) + ELSEIF (TRIM(scdm_entanglement) == 'gaussian') THEN + f_gamma = EXP(-1.0_DP*((et(ibnd,ik)*rytoev - scdm_mu)**2)/(scdm_sigma**2)) + ELSE + call errore('compute_amn','scdm_entanglement value not recognized.',1) + END IF + npw = ngk(ik) + ! vv: Compute unk's on a real grid (the fft grid) + psic_nc(:,:) = (0.D0,0.D0) + psic_nc(dffts%nl (igk_k (1:npw,ik) ), 1) = evc (1:npw,ibnd) + psic_nc(dffts%nl (igk_k (1:npw,ik) ), 2) = evc (1+npwx:npw+npwx,ibnd) + CALL invfft ('Wave', psic_nc(:,1), dffts) + CALL invfft ('Wave', psic_nc(:,2), dffts) + +#if defined(__MPI) + CALL gather_grid(dffts, psic_nc(:,1), psic_all(:,1)) + CALL gather_grid(dffts, psic_nc(:,2), psic_all(:,2)) + norm_psi = sqrt( real(sum(psic_all(1:nrtot, 1)*conjg(psic_all(1:nrtot, 1))),kind=DP) & + +real(sum(psic_all(1:nrtot, 2)*conjg(psic_all(1:nrtot, 2))),kind=DP) ) + ! vv: Gamma only + ! vv: Build Psi_k = Unk * focc + psi_gamma(1:nrtot, locibnd) = psic_all(1:nrtot, 1) * f_gamma / norm_psi + psi_gamma(1+nrtot:2*nrtot,locibnd) = psic_all(1:nrtot, 2) * f_gamma / norm_psi +#else + norm_psi = sqrt( real(sum(psic_nc(1:nrtot, 1)*conjg(psic_nc(1:nrtot, 1))),kind=DP) & + +real(sum(psic_nc(1:nrtot, 2)*conjg(psic_nc(1:nrtot, 2))),kind=DP) ) + psi_gamma(1:nrtot, locibnd) = psic_nc(1:nrtot, 1) * f_gamma / norm_psi + psi_gamma(1+nrtot:2*nrtot,locibnd) = psic_nc(1:nrtot, 2) * f_gamma / norm_psi #endif + ENDDO + + ! vv: Perform QR factorization with pivoting on Psi_Gamma + ! vv: Preliminary call to define optimal values for lwork and cwork size + CALL ZGEQP3(numbands,nrtot*2,TRANSPOSE(CONJG(psi_gamma)),numbands,piv,qr_tau,tmp_cwork,-1,rwork,info) + IF(info/=0) call errore('compute_amn','Error in computing the QR factorization',1) + lcwork = AINT(REAL(tmp_cwork(1))) + tmp_cwork(:) = (0.0_DP,0.0_DP) + piv(:) = 0 + rwork(:) = 0.0_DP + ALLOCATE(cwork(lcwork)) + cwork(:) = (0.0_DP,0.0_DP) +#if defined(__MPI) + IF(ionode) THEN + CALL ZGEQP3(numbands,nrtot*2,TRANSPOSE(CONJG(psi_gamma)),numbands,piv,qr_tau,cwork,lcwork,rwork,info) + IF(info/=0) call errore('compute_amn','Error in computing the QR factorization',1) + ENDIF + CALL mp_bcast(piv,ionode_id,world_comm) +#else + ! vv: Perform QR factorization with pivoting on Psi_Gamma + CALL ZGEQP3(numbands,nrtot*2,TRANSPOSE(CONJG(psi_gamma)),numbands,piv,qr_tau,cwork,lcwork,rwork,info) + IF(info/=0) call errore('compute_amn','Error in computing the QR factorization',1) +#endif + DEALLOCATE(cwork) + tmp_cwork(:) = (0.0_DP,0.0_DP) + + ! jml: calculate position and spin part of piv + count_piv_spin = 0 + DO iw = 1, n_wannier + IF (piv(iw) .le. nrtot) then + piv_pos(iw) = piv(iw) + piv_spin(iw) = 1 + count_piv_spin = count_piv_spin + 1 + else + piv_pos(iw) = piv(iw) - nrtot + piv_spin(iw) = 2 + end if + END DO + WRITE(stdout, '(a,I5)') " Number of pivot points with spin up : ", count_piv_spin + WRITE(stdout, '(a,I5)') " Number of pivot points with spin down: ", n_wannier - count_piv_spin + + ! vv: Compute the points + lpt = 0 + rpos(:,:) = 0.0_DP + cpos(:,:) = 0.0_DP + DO kpt = 0,dffts%nr3-1 + DO jpt = 0,dffts%nr2-1 + DO ipt = 0,dffts%nr1-1 + lpt = lpt + 1 + rpos(lpt,1) = DBLE(ipt)/DBLE(dffts%nr1) + rpos(lpt,2) = DBLE(jpt)/DBLE(dffts%nr2) + rpos(lpt,3) = DBLE(kpt)/DBLE(dffts%nr3) + ENDDO ENDDO + ENDDO + DO iw=1,n_wannier + cpos(iw,:) = rpos(piv_pos(iw),:) + cpos(iw,:) = cpos(iw,:) - ANINT(cpos(iw,:)) + ENDDO + + DO ik=1,iknum + WRITE (stdout,'(i8)',advance='no') ik + IF( MOD(ik,10) == 0 ) WRITE (stdout,*) + FLUSH(stdout) + ikevc = ik + ikstart - 1 + + ! vv: SCDM method for generating the Amn matrix + ! jml: calculate of psi_nk at pivot points using slow FT + ! This is faster than using invfft because the number of pivot + ! points is much smaller than the number of FFT grid points. + phase(:) = (0.0_DP,0.0_DP) + nowfc1(:,:) = (0.0_DP,0.0_DP) + nowfc(:,:) = (0.0_DP,0.0_DP) + Umat(:,:) = (0.0_DP,0.0_DP) + VTmat(:,:) = (0.0_DP,0.0_DP) + Amat(:,:) = (0.0_DP,0.0_DP) + singval(:) = 0.0_DP + rwork2(:) = 0.0_DP + + ! jml: calculate phase factors before the loop over bands + npw = ngk(ik) + ALLOCATE(phase_g(npw, n_wannier)) + DO iw = 1, n_wannier + phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& + &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) + + DO ig_local = 1, npw + ig = igk_k(ig_local,ik) + tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & + & + cpos(iw,2) * REAL(mill(2,ig), DP) & + & + cpos(iw,3) * REAL(mill(3,ig), DP) ) + phase_g(ig_local, iw) = cmplx(COS(tpi_r_dot_g), SIN(tpi_r_dot_g), kind=DP) + END DO + END DO + + locibnd = 0 + CALL davcio (evc, 2*nwordwfc, iunwfc, ikevc, -1 ) + DO ibnd=1,nbtot + IF (excluded_band(ibnd)) CYCLE + locibnd = locibnd + 1 + ! vv: Define the occupation numbers matrix according to scdm_entanglement + IF(TRIM(scdm_entanglement) == 'isolated') THEN + focc(locibnd) = 1.0_DP + ELSEIF (TRIM(scdm_entanglement) == 'erfc') THEN + focc(locibnd) = 0.5_DP*ERFC((et(ibnd,ik)*rytoev - scdm_mu)/scdm_sigma) + ELSEIF (TRIM(scdm_entanglement) == 'gaussian') THEN + focc(locibnd) = EXP(-1.0_DP*((et(ibnd,ik)*rytoev - scdm_mu)**2)/(scdm_sigma**2)) + ELSE + call errore('compute_amn','scdm_entanglement value not recognized.',1) + END IF + + norm_psi= REAL(SUM( evc(1:npw,ibnd) * CONJG(evc(1:npw,ibnd)) )) & + + REAL(SUM( evc(1+npwx:npw+npwx,ibnd) * CONJG(evc(1+npwx:npw+npwx,ibnd)) )) + CALL mp_sum(norm_psi, intra_pool_comm) + norm_psi= sqrt(norm_psi) + + ! jml: nowfc = sum_G (psi(G) * exp(i*G*r)) * focc * phase(iw) / norm_psi + DO iw = 1, n_wannier + if (piv_spin(iw) == 1) then ! spin up + nowfc_tmp = sum( evc(1:npw, ibnd) * phase_g(1:npw, iw) ) + else ! spin down + nowfc_tmp = sum( evc(1+npwx:npw+npwx, ibnd) * phase_g(1:npw, iw) ) + end if + + nowfc(iw, locibnd) = nowfc_tmp * phase(iw) * focc(locibnd) / norm_psi + ENDDO + + END DO ! ibnd + CALL mp_sum(nowfc, intra_pool_comm) ! jml + DEALLOCATE(phase_g) ! jml CALL ZGESVD('S','S',numbands,n_wannier,TRANSPOSE(CONJG(nowfc)),numbands,& &singval,Umat,numbands,VTmat,n_wannier,tmp_cwork,-1,rwork2,info) @@ -3570,8 +3961,10 @@ SUBROUTINE compute_amn_with_scdm IF(info/=0) CALL errore('compute_amn','Error in computing the SVD of the PSI matrix in the SCDM method',1) #endif DEALLOCATE(cwork) - + Amat = MATMUL(Umat,VTmat) + + CALL start_clock( 'scdm_write' ) DO iw = 1,n_wannier locibnd = 0 DO ibnd = 1,nbtot @@ -3580,6 +3973,7 @@ SUBROUTINE compute_amn_with_scdm IF (ionode) WRITE(iun_amn,'(3i5,2f18.12)') locibnd, iw, ik, REAL(Amat(locibnd,iw)), AIMAG(Amat(locibnd,iw)) ENDDO ENDDO + CALL stop_clock( 'scdm_write' ) ENDDO ! k-points ! vv: Deallocate all the variables for the SCDM method @@ -3589,6 +3983,8 @@ SUBROUTINE compute_amn_with_scdm DEALLOCATE(nowfc1) DEALLOCATE(focc) DEALLOCATE(piv) + DEALLOCATE(piv_pos) + DEALLOCATE(piv_spin) DEALLOCATE(qr_tau) DEALLOCATE(rwork) DEALLOCATE(rwork2) @@ -3609,7 +4005,8 @@ SUBROUTINE compute_amn_with_scdm CALL stop_clock( 'compute_amn' ) RETURN -END SUBROUTINE compute_amn_with_scdm +END SUBROUTINE compute_amn_with_scdm_spinor + subroutine orient_gf_spinor(npw) use constants, only: eps6 @@ -4952,5 +5349,3 @@ SUBROUTINE radialpart(ng, q, alfa, rvalue, lmax, radial) DEALLOCATE (bes, func_r, r, rij, aux ) RETURN END SUBROUTINE radialpart - - diff --git a/pwscf/v6.5/pw2wannier90.f90 b/pwscf/v6.5/pw2wannier90.f90 new file mode 100644 index 000000000..7fbe5389d --- /dev/null +++ b/pwscf/v6.5/pw2wannier90.f90 @@ -0,0 +1,5367 @@ +! +! Copyright (C) 2003-2013 Quantum ESPRESSO and Wannier90 groups +! This file is distributed under the terms of the +! GNU General Public License. See the file `License' +! in the root directory of the present distribution, +! or http://www.gnu.org/copyleft/gpl.txt . +! +! pw2wannier was written by Stefano de Gironcoli +! with later additions by +! Jonathan Yates - spinors +! Arash Mostofi - gamma point and transport things +! Timo Thonhauser, Graham Lopez, Ivo Souza +! uHu, uIu terms for orbital magnetisation +! please send bugs and comments to +! Jonathan Yates and Arash Mostofi +! Takashi Koretsune and Florian Thoele -- noncollinear and USPPs +! Valerio Vitale - Selected columns of density matrix (SCDM) +! Jae-Mo Lihm - SCDM with noncollinear +! +! +! NOTE: old_spinor_proj is still available for compatibility with old +! nnkp files but should be removed soon. +! +! +module wannier + USE kinds, only : DP + !integer, allocatable :: nnb(:) ! #b (ik) + integer :: nnb ! #b + integer, allocatable :: kpb(:,:) ! k+b (ik,ib) + integer, allocatable :: g_kpb(:,:,:) ! G_k+b (ipol,ik,ib) + integer, allocatable :: ig_(:,:) ! G_k+b (ipol,ik,ib) + integer, allocatable :: lw(:,:), mw(:,:) ! l and m of wannier (16,n_wannier) + integer, allocatable :: num_sph(:) ! num. func. in lin. comb., (n_wannier) + logical, allocatable :: excluded_band(:) + ! begin change Lopez, Thonhauser, Souza + integer :: iun_nnkp,iun_mmn,iun_amn,iun_band,iun_spn,iun_plot,iun_parity,& + nnbx,nexband,iun_uhu,& + iun_uIu !ivo + ! end change Lopez, Thonhauser, Souza + integer :: n_wannier !number of WF + integer :: n_proj !number of projection + complex(DP), allocatable :: gf(:,:) ! guding_function(npwx,n_wannier) + complex(DP), allocatable :: gf_spinor(:,:) + complex(DP), allocatable :: sgf_spinor(:,:) + integer :: ispinw, ikstart, ikstop, iknum + character(LEN=15) :: wan_mode ! running mode + logical :: logwann, wvfn_formatted, write_unk, write_eig, & + ! begin change Lopez, Thonhauser, Souza + write_amn,write_mmn,reduce_unk,write_spn,& + write_unkg,write_uhu,& + write_dmn,read_sym, & !YN + write_uIu, spn_formatted, uHu_formatted, uIu_formatted, & !ivo + ! end change Lopez, Thonhauser, Souza + ! vv: Begin SCDM keywords + scdm_proj + character(LEN=15) :: scdm_entanglement + real(DP) :: scdm_mu, scdm_sigma + ! vv: End SCDM keywords + ! run check for regular mesh + logical :: regular_mesh = .true. + ! input data from nnkp file + real(DP), allocatable :: center_w(:,:) ! center_w(3,n_wannier) + integer, allocatable :: spin_eig(:) + real(DP), allocatable :: spin_qaxis(:,:) + integer, allocatable :: l_w(:), mr_w(:) ! l and mr of wannier (n_wannier) as from table 3.1,3.2 of spec. + integer, allocatable :: r_w(:) ! index of radial function (n_wannier) as from table 3.3 of spec. + real(DP), allocatable :: xaxis(:,:),zaxis(:,:) ! xaxis and zaxis(3,n_wannier) + real(DP), allocatable :: alpha_w(:) ! alpha_w(n_wannier) ( called zona in wannier spec) + ! + real(DP), allocatable :: csph(:,:) ! expansion coefficients of gf on QE ylm function (16,n_wannier) + CHARACTER(len=256) :: seedname = 'wannier' ! prepended to file names in wannier90 + ! For implementation of wannier_lib + integer :: mp_grid(3) ! dimensions of MP k-point grid + real(DP) :: rlatt(3,3),glatt(3,3) ! real and recip lattices (Cartesian co-ords, units of Angstrom) + real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) + real(DP), allocatable :: atcart(:,:) ! atom centres in Cartesian co-ords and Angstrom units. atcart(3,nat) + integer :: num_bands ! number of bands left after exclusions + character(len=3), allocatable :: atsym(:) ! atomic symbols. atsym(nat) + integer :: num_nnmax=12 + complex(DP), allocatable :: m_mat(:,:,:,:), a_mat(:,:,:) + complex(DP), allocatable :: u_mat(:,:,:), u_mat_opt(:,:,:) + logical, allocatable :: lwindow(:,:) + real(DP), allocatable :: wann_centers(:,:),wann_spreads(:) + real(DP) :: spreads(3) + real(DP), allocatable :: eigval(:,:) + logical :: old_spinor_proj ! for compatability for nnkp files prior to W90v2.0 + integer,allocatable :: rir(:,:) + logical,allocatable :: zerophase(:,:) +end module wannier +! + + +!------------------------------------------------------------------------ +PROGRAM pw2wannier90 + ! This is the interface to the Wannier90 code: see http://www.wannier.org + !------------------------------------------------------------------------ + ! + USE io_global, ONLY : stdout, ionode, ionode_id + USE mp_global, ONLY : mp_startup + USE mp_pools, ONLY : npool + USE mp, ONLY : mp_bcast + USE mp_world, ONLY : world_comm + USE cell_base, ONLY : at, bg + USE lsda_mod, ONLY : nspin, isk + USE klist, ONLY : nkstot + USE io_files, ONLY : prefix, tmp_dir + USE noncollin_module, ONLY : noncolin + USE control_flags, ONLY : gamma_only + USE environment,ONLY : environment_start, environment_end + USE wannier + ! + IMPLICIT NONE + ! + CHARACTER(LEN=256), EXTERNAL :: trimcheck + ! + INTEGER :: ios + CHARACTER(len=4) :: spin_component + CHARACTER(len=256) :: outdir + + ! these are in wannier module.....-> integer :: ispinw, ikstart, ikstop, iknum + NAMELIST / inputpp / outdir, prefix, spin_component, wan_mode, & + seedname, write_unk, write_amn, write_mmn, write_spn, write_eig,& + ! begin change Lopez, Thonhauser, Souza + wvfn_formatted, reduce_unk, write_unkg, write_uhu,& + write_dmn, read_sym, & !YN: + write_uIu, spn_formatted, uHu_formatted, uIu_formatted,& !ivo + ! end change Lopez, Thonhauser, Souza + regular_mesh,& !gresch + ! begin change Vitale + scdm_proj, scdm_entanglement, scdm_mu, scdm_sigma + ! end change Vitale + ! + ! initialise environment + ! +#if defined(__MPI) + CALL mp_startup ( ) +#endif + !! not sure if this should be called also in 'library' mode or not !! + CALL environment_start ( 'PW2WANNIER' ) + ! + CALL start_clock( 'init_pw2wan' ) + ! + ! Read input on i/o node and broadcast to the rest + ! + ios = 0 + IF(ionode) THEN + ! + ! Check to see if we are reading from a file + ! + CALL input_from_file() + ! + ! set default values for variables in namelist + ! + CALL get_environment_variable( 'ESPRESSO_TMPDIR', outdir ) + IF ( trim( outdir ) == ' ' ) outdir = './' + prefix = ' ' + seedname = 'wannier' + spin_component = 'none' + wan_mode = 'standalone' + wvfn_formatted = .false. + spn_formatted=.false. + uHu_formatted=.false. + uIu_formatted=.false. + write_unk = .false. + write_amn = .true. + write_mmn = .true. + write_spn = .false. + write_eig = .true. + ! begin change Lopez, Thonhauser, Souza + write_uhu = .false. + write_uIu = .false. !ivo + ! end change Lopez, Thonhauser, Souza + reduce_unk= .false. + write_unkg= .false. + write_dmn = .false. !YN: + read_sym = .false. !YN: + scdm_proj = .false. + scdm_entanglement = 'isolated' + scdm_mu = 0.0_dp + scdm_sigma = 1.0_dp + ! + ! reading the namelist inputpp + ! + READ (5, inputpp, iostat=ios) + ! + ! Check of namelist variables + ! + tmp_dir = trimcheck(outdir) + ! back to all nodes + ENDIF + ! + CALL mp_bcast(ios,ionode_id, world_comm) + IF (ios /= 0) CALL errore( 'pw2wannier90', 'reading inputpp namelist', abs(ios)) + ! + ! broadcast input variable to all nodes + ! + CALL mp_bcast(outdir,ionode_id, world_comm) + CALL mp_bcast(tmp_dir,ionode_id, world_comm) + CALL mp_bcast(prefix,ionode_id, world_comm) + CALL mp_bcast(seedname,ionode_id, world_comm) + CALL mp_bcast(spin_component,ionode_id, world_comm) + CALL mp_bcast(wan_mode,ionode_id, world_comm) + CALL mp_bcast(wvfn_formatted,ionode_id, world_comm) + CALL mp_bcast(write_unk,ionode_id, world_comm) + CALL mp_bcast(write_amn,ionode_id, world_comm) + CALL mp_bcast(write_mmn,ionode_id, world_comm) + CALL mp_bcast(write_eig,ionode_id, world_comm) + ! begin change Lopez, Thonhauser, Souza + CALL mp_bcast(write_uhu,ionode_id, world_comm) + CALL mp_bcast(write_uIu,ionode_id, world_comm) !ivo + ! end change Lopez, Thonhauser, Souza + CALL mp_bcast(write_spn,ionode_id, world_comm) + CALL mp_bcast(reduce_unk,ionode_id, world_comm) + CALL mp_bcast(write_unkg,ionode_id, world_comm) + CALL mp_bcast(write_dmn,ionode_id, world_comm) + CALL mp_bcast(read_sym,ionode_id, world_comm) + CALL mp_bcast(scdm_proj,ionode_id, world_comm) + CALL mp_bcast(scdm_entanglement,ionode_id, world_comm) + CALL mp_bcast(scdm_mu,ionode_id, world_comm) + CALL mp_bcast(scdm_sigma,ionode_id, world_comm) + ! + ! Check: kpoint distribution with pools not implemented + ! + IF ( npool > 1 ) CALL errore( 'pw2wannier90', 'pools not implemented', npool ) + ! + ! Now allocate space for pwscf variables, read and check them. + ! + logwann = .true. + WRITE(stdout,*) + WRITE(stdout,*) ' Reading nscf_save data' + CALL read_file + WRITE(stdout,*) + ! + IF (noncolin.and.gamma_only) CALL errore('pw2wannier90',& + 'Non-collinear and gamma_only not implemented',1) + IF (gamma_only.and.scdm_proj) CALL errore('pw2wannier90',& + 'Gamma_only and SCDM not implemented',1) + IF (scdm_proj) then + IF ((trim(scdm_entanglement) /= 'isolated') .AND. & + (trim(scdm_entanglement) /= 'erfc') .AND. & + (trim(scdm_entanglement) /= 'gaussian')) then + call errore('pw2wannier90', & + 'Can not recognize the choice for scdm_entanglement. ' & + //'Valid options are: isolated, erfc and gaussian') + ENDIF + ENDIF + IF (scdm_sigma <= 0._dp) & + call errore('pw2wannier90','Sigma in the SCDM method must be positive.') + ! + SELECT CASE ( trim( spin_component ) ) + CASE ( 'up' ) + WRITE(stdout,*) ' Spin CASE ( up )' + ispinw = 1 + ikstart = 1 + ikstop = nkstot/2 + iknum = nkstot/2 + CASE ( 'down' ) + WRITE(stdout,*) ' Spin CASE ( down )' + ispinw = 2 + ikstart = nkstot/2 + 1 + ikstop = nkstot + iknum = nkstot/2 + CASE DEFAULT + IF(noncolin) THEN + WRITE(stdout,*) ' Spin CASE ( non-collinear )' + ELSE + WRITE(stdout,*) ' Spin CASE ( default = unpolarized )' + ENDIF + ispinw = 0 + ikstart = 1 + ikstop = nkstot + iknum = nkstot + END SELECT + ! + CALL stop_clock( 'init_pw2wan' ) + ! + WRITE(stdout,*) + WRITE(stdout,*) ' Wannier mode is: ',wan_mode + WRITE(stdout,*) + ! + IF(wan_mode=='standalone') THEN + ! + WRITE(stdout,*) ' -----------------' + WRITE(stdout,*) ' *** Reading nnkp ' + WRITE(stdout,*) ' -----------------' + WRITE(stdout,*) + CALL read_nnkp + WRITE(stdout,*) ' Opening pp-files ' + CALL openfil_pp + CALL ylm_expansion + WRITE(stdout,*) + WRITE(stdout,*) + if(write_dmn)then + WRITE(stdout,*) ' ----------------' + WRITE(stdout,*) ' *** Compute DMN ' + WRITE(stdout,*) ' ----------------' + WRITE(stdout,*) + CALL compute_dmn !YN: + WRITE(stdout,*) + end if + IF(write_amn) THEN + IF(scdm_proj) THEN + WRITE(stdout,*) ' --------------------------' + WRITE(stdout,*) ' *** Compute A with SCDM-k' + WRITE(stdout,*) ' --------------------------' + WRITE(stdout,*) + if (noncolin) then + CALL compute_amn_with_scdm_spinor + else + CALL compute_amn_with_scdm + end if + ELSE + WRITE(stdout,*) ' --------------------------' + WRITE(stdout,*) ' *** Compute A projections' + WRITE(stdout,*) ' --------------------------' + WRITE(stdout,*) + CALL compute_amn + ENDIF + WRITE(stdout,*) + ELSE + WRITE(stdout,*) ' -----------------------------' + WRITE(stdout,*) ' *** A matrix is not computed ' + WRITE(stdout,*) ' -----------------------------' + WRITE(stdout,*) + ENDIF + IF(write_mmn) THEN + WRITE(stdout,*) ' ---------------' + WRITE(stdout,*) ' *** Compute M ' + WRITE(stdout,*) ' ---------------' + WRITE(stdout,*) + CALL compute_mmn + WRITE(stdout,*) + ELSE + WRITE(stdout,*) ' -----------------------------' + WRITE(stdout,*) ' *** M matrix is not computed ' + WRITE(stdout,*) ' -----------------------------' + WRITE(stdout,*) + ENDIF + if(noncolin) then + IF(write_spn) THEN + WRITE(stdout,*) ' ------------------' + WRITE(stdout,*) ' *** Compute Spin ' + WRITE(stdout,*) ' ------------------' + WRITE(stdout,*) + CALL compute_spin + WRITE(stdout,*) + ELSE + WRITE(stdout,*) ' --------------------------------' + WRITE(stdout,*) ' *** Spin matrix is not computed ' + WRITE(stdout,*) ' --------------------------------' + WRITE(stdout,*) + ENDIF + elseif(write_spn) then + write(stdout,*) ' -----------------------------------' + write(stdout,*) ' *** Non-collinear calculation is ' + write(stdout,*) ' required for spin ' + write(stdout,*) ' term to be computed ' + write(stdout,*) ' -----------------------------------' + endif + IF(write_uHu.or.write_uIu) THEN + WRITE(stdout,*) ' ----------------' + WRITE(stdout,*) ' *** Compute Orb ' + WRITE(stdout,*) ' ----------------' + WRITE(stdout,*) + CALL compute_orb + WRITE(stdout,*) + ELSE + WRITE(stdout,*) ' -----------------------------------' + WRITE(stdout,*) ' *** Orbital terms are not computed ' + WRITE(stdout,*) ' -----------------------------------' + WRITE(stdout,*) + ENDIF + IF(write_eig) THEN + WRITE(stdout,*) ' ----------------' + WRITE(stdout,*) ' *** Write bands ' + WRITE(stdout,*) ' ----------------' + WRITE(stdout,*) + CALL write_band + WRITE(stdout,*) + ELSE + WRITE(stdout,*) ' --------------------------' + WRITE(stdout,*) ' *** Bands are not written ' + WRITE(stdout,*) ' --------------------------' + WRITE(stdout,*) + ENDIF + IF(write_unk) THEN + WRITE(stdout,*) ' --------------------' + WRITE(stdout,*) ' *** Write plot info ' + WRITE(stdout,*) ' --------------------' + WRITE(stdout,*) + CALL write_plot + WRITE(stdout,*) + ELSE + WRITE(stdout,*) ' -----------------------------' + WRITE(stdout,*) ' *** Plot info is not printed ' + WRITE(stdout,*) ' -----------------------------' + WRITE(stdout,*) + ENDIF + IF(write_unkg) THEN + WRITE(stdout,*) ' --------------------' + WRITE(stdout,*) ' *** Write parity info ' + WRITE(stdout,*) ' --------------------' + WRITE(stdout,*) + CALL write_parity + WRITE(stdout,*) + ELSE + WRITE(stdout,*) ' -----------------------------' + WRITE(stdout,*) ' *** Parity info is not printed ' + WRITE(stdout,*) ' -----------------------------' + WRITE(stdout,*) + ENDIF + WRITE(stdout,*) ' ------------' + WRITE(stdout,*) ' *** Stop pp ' + WRITE(stdout,*) ' ------------' + WRITE(stdout,*) + ! + IF ( ionode ) WRITE( stdout, * ) + CALL print_clock( 'init_pw2wan' ) + if(write_dmn ) CALL print_clock( 'compute_dmn' )!YN: + IF(write_amn ) CALL print_clock( 'compute_amn' ) + IF(write_mmn ) CALL print_clock( 'compute_mmn' ) + IF(write_unk ) CALL print_clock( 'write_unk' ) + IF(write_unkg ) CALL print_clock( 'write_parity' ) + !! not sure if this should be called also in 'library' mode or not !! + CALL environment_end ( 'PW2WANNIER' ) + IF ( ionode ) WRITE( stdout, * ) + CALL stop_pp + ! + ENDIF + ! + IF(wan_mode=='library') THEN + ! +! seedname='wannier' + WRITE(stdout,*) ' Setting up...' + CALL setup_nnkp + WRITE(stdout,*) + WRITE(stdout,*) ' Opening pp-files ' + CALL openfil_pp + WRITE(stdout,*) + WRITE(stdout,*) ' Ylm expansion' + CALL ylm_expansion + WRITE(stdout,*) + CALL compute_amn + CALL compute_mmn + if(noncolin) then + IF(write_spn) THEN + CALL compute_spin + ENDIF + ENDIF + IF(write_uHu.or.write_uIu) THEN + CALL compute_orb + ENDIF + CALL write_band + IF(write_unk) CALL write_plot + IF(write_unkg) THEN + CALL write_parity + ENDIF + CALL run_wannier + CALL lib_dealloc + CALL stop_pp + ! + ENDIF + ! + IF(wan_mode=='wannier2sic') THEN + ! + CALL read_nnkp + CALL wan2sic + ! + ENDIF + ! + STOP +END PROGRAM pw2wannier90 +! +!----------------------------------------------------------------------- +SUBROUTINE lib_dealloc + !----------------------------------------------------------------------- + ! + USE wannier + + IMPLICIT NONE + + DEALLOCATE(m_mat,u_mat,u_mat_opt,a_mat,eigval) + + RETURN +END SUBROUTINE lib_dealloc +! +!----------------------------------------------------------------------- +SUBROUTINE setup_nnkp + !----------------------------------------------------------------------- + ! + USE io_global, ONLY : stdout, ionode, ionode_id + USE kinds, ONLY : DP + USE constants, ONLY : eps6, tpi, bohr => BOHR_RADIUS_ANGS + USE cell_base, ONLY : at, bg, alat + USE gvect, ONLY : g, gg + USE ions_base, ONLY : nat, tau, ityp, atm + USE klist, ONLY : xk + USE mp, ONLY : mp_bcast, mp_sum + USE mp_pools, ONLY : intra_pool_comm + USE mp_world, ONLY : world_comm + USE wvfct, ONLY : nbnd,npwx + USE control_flags, ONLY : gamma_only + USE noncollin_module, ONLY : noncolin + USE wannier + + IMPLICIT NONE + real(DP) :: g_(3), gg_ + INTEGER :: ik, ib, ig, iw, ia, indexb, TYPE + INTEGER, ALLOCATABLE :: ig_check(:,:) + real(DP) :: xnorm, znorm, coseno + INTEGER :: exclude_bands(nbnd) + + ! aam: translations between PW2Wannier90 and Wannier90 + ! pw2wannier90 <==> Wannier90 + ! nbnd num_bands_tot + ! n_wannier num_wann + ! num_bands num_bands + ! nat num_atoms + ! iknum num_kpts + ! rlatt transpose(real_lattice) + ! glatt transpose(recip_lattice) + ! kpt_latt kpt_latt + ! nnb nntot + ! kpb nnlist + ! g_kpb nncell + ! mp_grid mp_grid + ! center_w proj_site + ! l_w,mr_w,r_w proj_l,proj_m,proj_radial + ! xaxis,zaxis proj_x,proj_z + ! alpha_w proj_zona + ! exclude_bands exclude_bands + ! atcart atoms_cart + ! atsym atom_symbols + + ALLOCATE( kpt_latt(3,iknum) ) + ALLOCATE( atcart(3,nat), atsym(nat) ) + ALLOCATE( kpb(iknum,num_nnmax), g_kpb(3,iknum,num_nnmax) ) + ALLOCATE( center_w(3,nbnd), alpha_w(nbnd), l_w(nbnd), & + mr_w(nbnd), r_w(nbnd), zaxis(3,nbnd), xaxis(3,nbnd) ) + ALLOCATE( excluded_band(nbnd) ) + + ! real lattice (Cartesians, Angstrom) + rlatt(:,:) = transpose(at(:,:))*alat*bohr + ! reciprocal lattice (Cartesians, Angstrom) + glatt(:,:) = transpose(bg(:,:))*tpi/(alat*bohr) + ! convert Cartesian k-points to crystallographic co-ordinates + kpt_latt(:,1:iknum)=xk(:,1:iknum) + CALL cryst_to_cart(iknum,kpt_latt,at,-1) + ! atom co-ordinates in Cartesian co-ords and Angstrom units + atcart(:,:) = tau(:,:)*bohr*alat + ! atom symbols + DO ia=1,nat + TYPE=ityp(ia) + atsym(ia)=atm(TYPE) + ENDDO + + ! MP grid dimensions + CALL find_mp_grid() + + WRITE(stdout,'(" - Number of atoms is (",i3,")")') nat + +#if defined(__WANLIB) + IF (ionode) THEN + CALL wannier_setup(seedname,mp_grid,iknum,rlatt, & ! input + glatt,kpt_latt,nbnd,nat,atsym,atcart,gamma_only,noncolin, & ! input + nnb,kpb,g_kpb,num_bands,n_wannier,center_w, & ! output + l_w,mr_w,r_w,zaxis,xaxis,alpha_w,exclude_bands) ! output + ENDIF +#endif + + CALL mp_bcast(nnb,ionode_id, world_comm) + CALL mp_bcast(kpb,ionode_id, world_comm) + CALL mp_bcast(g_kpb,ionode_id, world_comm) + CALL mp_bcast(num_bands,ionode_id, world_comm) + CALL mp_bcast(n_wannier,ionode_id, world_comm) + CALL mp_bcast(center_w,ionode_id, world_comm) + CALL mp_bcast(l_w,ionode_id, world_comm) + CALL mp_bcast(mr_w,ionode_id, world_comm) + CALL mp_bcast(r_w,ionode_id, world_comm) + CALL mp_bcast(zaxis,ionode_id, world_comm) + CALL mp_bcast(xaxis,ionode_id, world_comm) + CALL mp_bcast(alpha_w,ionode_id, world_comm) + CALL mp_bcast(exclude_bands,ionode_id, world_comm) + + IF(noncolin) THEN + n_proj=n_wannier/2 + ELSE + n_proj=n_wannier + ENDIF + + ALLOCATE( gf(npwx,n_proj), csph(16,n_proj) ) + + WRITE(stdout,'(" - Number of wannier functions is (",i3,")")') n_wannier + + excluded_band(1:nbnd)=.false. + nexband=0 + band_loop: DO ib=1,nbnd + indexb=exclude_bands(ib) + IF (indexb>nbnd .or. indexb<0) THEN + CALL errore('setup_nnkp',' wrong excluded band index ', 1) + ELSEIF (indexb==0) THEN + exit band_loop + ELSE + nexband=nexband+1 + excluded_band(indexb)=.true. + ENDIF + ENDDO band_loop + + IF ( (nbnd-nexband)/=num_bands ) & + CALL errore('setup_nnkp',' something wrong with num_bands',1) + + DO iw=1,n_proj + xnorm = sqrt(xaxis(1,iw)*xaxis(1,iw) + xaxis(2,iw)*xaxis(2,iw) + & + xaxis(3,iw)*xaxis(3,iw)) + IF (xnorm < eps6) CALL errore ('setup_nnkp',' |xaxis| < eps ',1) + znorm = sqrt(zaxis(1,iw)*zaxis(1,iw) + zaxis(2,iw)*zaxis(2,iw) + & + zaxis(3,iw)*zaxis(3,iw)) + IF (znorm < eps6) CALL errore ('setup_nnkp',' |zaxis| < eps ',1) + coseno = (xaxis(1,iw)*zaxis(1,iw) + xaxis(2,iw)*zaxis(2,iw) + & + xaxis(3,iw)*zaxis(3,iw))/xnorm/znorm + IF (abs(coseno) > eps6) & + CALL errore('setup_nnkp',' xaxis and zaxis are not orthogonal !',1) + IF (alpha_w(iw) < eps6) & + CALL errore('setup_nnkp',' zona value must be positive', 1) + ! convert wannier center in cartesian coordinates (in unit of alat) + CALL cryst_to_cart( 1, center_w(:,iw), at, 1 ) + ENDDO + WRITE(stdout,*) ' - All guiding functions are given ' + + nnbx=0 + nnb=max(nnbx,nnb) + + ALLOCATE( ig_(iknum,nnb), ig_check(iknum,nnb) ) + ALLOCATE( zerophase(iknum,nnb) ) + zerophase = .false. + + DO ik=1, iknum + DO ib = 1, nnb + IF ( (g_kpb(1,ik,ib).eq.0) .and. & + (g_kpb(2,ik,ib).eq.0) .and. & + (g_kpb(3,ik,ib).eq.0) ) zerophase(ik,ib) = .true. + g_(:) = REAL( g_kpb(:,ik,ib) ) + CALL cryst_to_cart (1, g_, bg, 1) + gg_ = g_(1)*g_(1) + g_(2)*g_(2) + g_(3)*g_(3) + ig_(ik,ib) = 0 + ig = 1 + DO WHILE (gg(ig) <= gg_ + eps6) + IF ( (abs(g(1,ig)-g_(1)) < eps6) .and. & + (abs(g(2,ig)-g_(2)) < eps6) .and. & + (abs(g(3,ig)-g_(3)) < eps6) ) ig_(ik,ib) = ig + ig= ig +1 + ENDDO + ENDDO + ENDDO + + ig_check(:,:) = ig_(:,:) + CALL mp_sum( ig_check, intra_pool_comm ) + DO ik=1, iknum + DO ib = 1, nnb + IF (ig_check(ik,ib) ==0) & + CALL errore('setup_nnkp', & + ' g_kpb vector is not in the list of Gs', 100*ik+ib ) + ENDDO + ENDDO + DEALLOCATE (ig_check) + + WRITE(stdout,*) ' - All neighbours are found ' + WRITE(stdout,*) + + RETURN +END SUBROUTINE setup_nnkp + ! + !----------------------------------------------------------------------- +SUBROUTINE run_wannier + !----------------------------------------------------------------------- + ! + USE io_global, ONLY : ionode, ionode_id + USE ions_base, ONLY : nat + USE mp, ONLY : mp_bcast + USE mp_world, ONLY : world_comm + USE control_flags, ONLY : gamma_only + USE wannier + + IMPLICIT NONE + + ALLOCATE(u_mat(n_wannier,n_wannier,iknum)) + ALLOCATE(u_mat_opt(num_bands,n_wannier,iknum)) + ALLOCATE(lwindow(num_bands,iknum)) + ALLOCATE(wann_centers(3,n_wannier)) + ALLOCATE(wann_spreads(n_wannier)) + +#if defined(__WANLIB) + IF (ionode) THEN + CALL wannier_run(seedname,mp_grid,iknum,rlatt, & ! input + glatt,kpt_latt,num_bands,n_wannier,nnb,nat, & ! input + atsym,atcart,gamma_only,m_mat,a_mat,eigval, & ! input + u_mat,u_mat_opt,lwindow,wann_centers,wann_spreads,spreads) ! output + ENDIF +#endif + + CALL mp_bcast(u_mat,ionode_id, world_comm) + CALL mp_bcast(u_mat_opt,ionode_id, world_comm) + CALL mp_bcast(lwindow,ionode_id, world_comm) + CALL mp_bcast(wann_centers,ionode_id, world_comm) + CALL mp_bcast(wann_spreads,ionode_id, world_comm) + CALL mp_bcast(spreads,ionode_id, world_comm) + + RETURN +END SUBROUTINE run_wannier +!----------------------------------------------------------------------- +! +SUBROUTINE find_mp_grid() + !----------------------------------------------------------------------- + ! + USE io_global, ONLY : stdout + USE kinds, ONLY: DP + USE wannier + + IMPLICIT NONE + + ! <<>> + INTEGER :: ik,ntemp,ii + real(DP) :: min_k,temp(3,iknum),mpg1 + + min_k=minval(kpt_latt(1,:)) + ii=0 + DO ik=1,iknum + IF (kpt_latt(1,ik)==min_k) THEN + ii=ii+1 + temp(:,ii)=kpt_latt(:,ik) + ENDIF + ENDDO + ntemp=ii + + min_k=minval(temp(2,1:ntemp)) + ii=0 + DO ik=1,ntemp + IF (temp(2,ik)==min_k) THEN + ii=ii+1 + ENDIF + ENDDO + mp_grid(3)=ii + + min_k=minval(temp(3,1:ntemp)) + ii=0 + DO ik=1,ntemp + IF (temp(3,ik)==min_k) THEN + ii=ii+1 + ENDIF + ENDDO + mp_grid(2)=ii + + IF ( (mp_grid(2)==0) .or. (mp_grid(3)==0) ) & + CALL errore('find_mp_grid',' one or more mp_grid dimensions is zero', 1) + + mpg1=iknum/(mp_grid(2)*mp_grid(3)) + + mp_grid(1) = nint(mpg1) + + WRITE(stdout,*) + WRITE(stdout,'(3(a,i3))') ' MP grid is ',mp_grid(1),' x',mp_grid(2),' x',mp_grid(3) + + IF (real(mp_grid(1),kind=DP)/=mpg1) & + CALL errore('find_mp_grid',' determining mp_grid failed', 1) + + RETURN +END SUBROUTINE find_mp_grid +!----------------------------------------------------------------------- +! +SUBROUTINE read_nnkp + !----------------------------------------------------------------------- + ! + USE io_global, ONLY : stdout, ionode, ionode_id + USE kinds, ONLY: DP + USE constants, ONLY : eps6, tpi, bohr => BOHR_RADIUS_ANGS + USE cell_base, ONLY : at, bg, alat + USE gvect, ONLY : g, gg + USE klist, ONLY : nkstot, xk + USE mp, ONLY : mp_bcast, mp_sum + USE mp_pools, ONLY : intra_pool_comm + USE mp_world, ONLY : world_comm + USE wvfct, ONLY : npwx, nbnd + USE noncollin_module, ONLY : noncolin + USE wannier + + IMPLICIT NONE + ! + INTEGER, EXTERNAL :: find_free_unit + ! + real(DP) :: g_(3), gg_ + INTEGER :: ik, ib, ig, ipol, iw, idum, indexb + INTEGER numk, i, j + INTEGER, ALLOCATABLE :: ig_check(:,:) + real(DP) :: xx(3), xnorm, znorm, coseno + LOGICAL :: have_nnkp,found + INTEGER :: tmp_auto ! vv: Needed for the selection of projections with SCDM + + IF (ionode) THEN ! Read nnkp file on ionode only + + INQUIRE(file=trim(seedname)//".nnkp",exist=have_nnkp) + IF(.not. have_nnkp) THEN + CALL errore( 'pw2wannier90', 'Could not find the file '& + &//trim(seedname)//'.nnkp', 1 ) + ENDIF + + iun_nnkp = find_free_unit() + OPEN (unit=iun_nnkp, file=trim(seedname)//".nnkp",form='formatted', status="old") + + ENDIF + + nnbx=0 + + ! check the information from *.nnkp with the nscf_save data + WRITE(stdout,*) ' Checking info from wannier.nnkp file' + WRITE(stdout,*) + + IF (ionode) THEN ! read from ionode only + + CALL scan_file_to('real_lattice',found) + if(.not.found) then + CALL errore( 'pw2wannier90', 'Could not find real_lattice block in '& + &//trim(seedname)//'.nnkp', 1 ) + endif + DO j=1,3 + READ(iun_nnkp,*) (rlatt(i,j),i=1,3) + DO i = 1,3 + rlatt(i,j) = rlatt(i,j)/(alat*bohr) + ENDDO + ENDDO + DO j=1,3 + DO i=1,3 + IF(abs(rlatt(i,j)-at(i,j))>eps6) THEN + WRITE(stdout,*) ' Something wrong! ' + WRITE(stdout,*) ' rlatt(i,j) =',rlatt(i,j), ' at(i,j)=',at(i,j) + CALL errore( 'pw2wannier90', 'Direct lattice mismatch', 3*j+i ) + ENDIF + ENDDO + ENDDO + WRITE(stdout,*) ' - Real lattice is ok' + + CALL scan_file_to('recip_lattice',found) + if(.not.found) then + CALL errore( 'pw2wannier90', 'Could not find recip_lattice block in '& + &//trim(seedname)//'.nnkp', 1 ) + endif + DO j=1,3 + READ(iun_nnkp,*) (glatt(i,j),i=1,3) + DO i = 1,3 + glatt(i,j) = (alat*bohr)*glatt(i,j)/tpi + ENDDO + ENDDO + DO j=1,3 + DO i=1,3 + IF(abs(glatt(i,j)-bg(i,j))>eps6) THEN + WRITE(stdout,*) ' Something wrong! ' + WRITE(stdout,*) ' glatt(i,j)=',glatt(i,j), ' bg(i,j)=',bg(i,j) + CALL errore( 'pw2wannier90', 'Reciprocal lattice mismatch', 3*j+i ) + ENDIF + ENDDO + ENDDO + WRITE(stdout,*) ' - Reciprocal lattice is ok' + + CALL scan_file_to('kpoints',found) + if(.not.found) then + CALL errore( 'pw2wannier90', 'Could not find kpoints block in '& + &//trim(seedname)//'.nnkp', 1 ) + endif + READ(iun_nnkp,*) numk + IF(numk/=iknum) THEN + WRITE(stdout,*) ' Something wrong! ' + WRITE(stdout,*) ' numk=',numk, ' iknum=',iknum + CALL errore( 'pw2wannier90', 'Wrong number of k-points', numk) + ENDIF + IF(regular_mesh) THEN + DO i=1,numk + READ(iun_nnkp,*) xx(1), xx(2), xx(3) + CALL cryst_to_cart( 1, xx, bg, 1 ) + IF(abs(xx(1)-xk(1,i))>eps6.or. & + abs(xx(2)-xk(2,i))>eps6.or. & + abs(xx(3)-xk(3,i))>eps6) THEN + WRITE(stdout,*) ' Something wrong! ' + WRITE(stdout,*) ' k-point ',i,' is wrong' + WRITE(stdout,*) xx(1), xx(2), xx(3) + WRITE(stdout,*) xk(1,i), xk(2,i), xk(3,i) + CALL errore( 'pw2wannier90', 'problems with k-points', i ) + ENDIF + ENDDO + ENDIF ! regular mesh check + WRITE(stdout,*) ' - K-points are ok' + + ENDIF ! ionode + + ! Broadcast + CALL mp_bcast(rlatt,ionode_id, world_comm) + CALL mp_bcast(glatt,ionode_id, world_comm) + + IF (ionode) THEN ! read from ionode only + if(noncolin) then + old_spinor_proj=.false. + CALL scan_file_to('spinor_projections',found) + if(.not.found) then + !try old style projections + CALL scan_file_to('projections',found) + if(found) then + old_spinor_proj=.true. + else + CALL errore( 'pw2wannier90', 'Could not find projections block in '& + &//trim(seedname)//'.nnkp', 1 ) + endif + end if + else + old_spinor_proj=.false. + CALL scan_file_to('projections',found) + if(.not.found) then + CALL errore( 'pw2wannier90', 'Could not find projections block in '& + &//trim(seedname)//'.nnkp', 1 ) + endif + endif + READ(iun_nnkp,*) n_proj + ENDIF + + ! Broadcast + CALL mp_bcast(n_proj,ionode_id, world_comm) + CALL mp_bcast(old_spinor_proj,ionode_id, world_comm) + + IF(old_spinor_proj)THEN + WRITE(stdout,'(//," ****** begin WARNING ****** ",/)') + WRITE(stdout,'(" The pw.x calculation was done with non-collinear spin ")') + WRITE(stdout,'(" but spinor = T was not specified in the wannier90 .win file!")') + WRITE(stdout,'(" Please set spinor = T and rerun wannier90.x -pp ")') +! WRITE(stdout,'(/," If you are trying to reuse an old nnkp file, you can remove ")') +! WRITE(stdout,'(" this check from pw2wannir90.f90 line 870, and recompile. ")') + WRITE(stdout,'(/," ****** end WARNING ****** ",//)') +! CALL errore("pw2wannier90","Spinorbit without spinor=T",1) + ENDIF + + ! It is not clear if the next instruction is required or not, it probably depend + ! on the version of wannier90 that was used to generate the nnkp file: + IF(old_spinor_proj) THEN + n_wannier=n_proj*2 + ELSE + n_wannier=n_proj + ENDIF + + ALLOCATE( center_w(3,n_proj), alpha_w(n_proj), gf(npwx,n_proj), & + l_w(n_proj), mr_w(n_proj), r_w(n_proj), & + zaxis(3,n_proj), xaxis(3,n_proj), csph(16,n_proj) ) + if(noncolin.and..not.old_spinor_proj) then + ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) ) + endif + + IF (ionode) THEN ! read from ionode only + DO iw=1,n_proj + READ(iun_nnkp,*) (center_w(i,iw), i=1,3), l_w(iw), mr_w(iw), r_w(iw) + READ(iun_nnkp,*) (zaxis(i,iw),i=1,3),(xaxis(i,iw),i=1,3),alpha_w(iw) + xnorm = sqrt(xaxis(1,iw)*xaxis(1,iw) + xaxis(2,iw)*xaxis(2,iw) + & + xaxis(3,iw)*xaxis(3,iw)) + IF (xnorm < eps6) CALL errore ('read_nnkp',' |xaxis| < eps ',1) + znorm = sqrt(zaxis(1,iw)*zaxis(1,iw) + zaxis(2,iw)*zaxis(2,iw) + & + zaxis(3,iw)*zaxis(3,iw)) + IF (znorm < eps6) CALL errore ('read_nnkp',' |zaxis| < eps ',1) + coseno = (xaxis(1,iw)*zaxis(1,iw) + xaxis(2,iw)*zaxis(2,iw) + & + xaxis(3,iw)*zaxis(3,iw))/xnorm/znorm + IF (abs(coseno) > eps6) & + CALL errore('read_nnkp',' xaxis and zaxis are not orthogonal !',1) + IF (alpha_w(iw) < eps6) & + CALL errore('read_nnkp',' zona value must be positive', 1) + ! convert wannier center in cartesian coordinates (in unit of alat) + CALL cryst_to_cart( 1, center_w(:,iw), at, 1 ) + if(noncolin.and..not.old_spinor_proj) then + READ(iun_nnkp,*) spin_eig(iw),(spin_qaxis(i,iw),i=1,3) + xnorm = sqrt(spin_qaxis(1,iw)*spin_qaxis(1,iw) + spin_qaxis(2,iw)*spin_qaxis(2,iw) + & + spin_qaxis(3,iw)*spin_qaxis(3,iw)) + IF (xnorm < eps6) CALL errore ('read_nnkp',' |xaxis| < eps ',1) + spin_qaxis(:,iw)=spin_qaxis(:,iw)/xnorm + endif + ENDDO + ENDIF + + ! automatic projections + IF (ionode) THEN + CALL scan_file_to('auto_projections',found) + IF (found) THEN + READ (iun_nnkp, *) n_wannier + READ (iun_nnkp, *) tmp_auto + + IF (scdm_proj) THEN + IF (n_proj > 0) THEN + WRITE(stdout,'(//, " ****** begin Error message ******",/)') + WRITE(stdout,'(/," Found a projection block, an auto_projections block",/)') + WRITE(stdout,'(/," and scdm_proj = T in the input file. These three options are inconsistent.",/)') + WRITE(stdout,'(/," Please refer to the Wannier90 User guide for correct use of these flags.",/)') + WRITE(stdout,'(/, " ****** end Error message ******",//)') + CALL errore( 'pw2wannier90', 'Inconsistent options for projections.', 1 ) + ELSE + IF (tmp_auto /= 0) CALL errore( 'pw2wannier90', 'Second entry in auto_projections block is not 0. ' // & + 'See Wannier90 User Guide in the auto_projections section for clarifications.', 1 ) + ENDIF + ELSE + ! Fire an error whether or not a projections block is found + CALL errore( 'pw2wannier90', 'scdm_proj = F but found an auto_projections block in '& + &//trim(seedname)//'.nnkp', 1 ) + ENDIF + ELSE + IF (scdm_proj) THEN + ! Fire an error whether or not a projections block is found + CALL errore( 'pw2wannier90', 'scdm_proj = T but cannot find an auto_projections block in '& + &//trim(seedname)//'.nnkp', 1 ) + ENDIF + ENDIF + ENDIF + + ! Broadcast + CALL mp_bcast(n_wannier,ionode_id, world_comm) + CALL mp_bcast(center_w,ionode_id, world_comm) + CALL mp_bcast(l_w,ionode_id, world_comm) + CALL mp_bcast(mr_w,ionode_id, world_comm) + CALL mp_bcast(r_w,ionode_id, world_comm) + CALL mp_bcast(zaxis,ionode_id, world_comm) + CALL mp_bcast(xaxis,ionode_id, world_comm) + CALL mp_bcast(alpha_w,ionode_id, world_comm) + if(noncolin.and..not.old_spinor_proj) then + CALL mp_bcast(spin_eig,ionode_id, world_comm) + CALL mp_bcast(spin_qaxis,ionode_id, world_comm) + end if + + WRITE(stdout,'(" - Number of wannier functions is ok (",i3,")")') n_wannier + + IF (.not. scdm_proj) WRITE(stdout,*) ' - All guiding functions are given ' + ! + WRITE(stdout,*) + WRITE(stdout,*) 'Projections:' + DO iw=1,n_proj + WRITE(stdout,'(3f12.6,3i3,f12.6)') & + center_w(1:3,iw),l_w(iw),mr_w(iw),r_w(iw),alpha_w(iw) + ENDDO + + IF (ionode) THEN ! read from ionode only + CALL scan_file_to('nnkpts',found) + if(.not.found) then + CALL errore( 'pw2wannier90', 'Could not find nnkpts block in '& + &//trim(seedname)//'.nnkp', 1 ) + endif + READ (iun_nnkp,*) nnb + ENDIF + + ! Broadcast + CALL mp_bcast(nnb,ionode_id, world_comm) + ! + nnbx = max (nnbx, nnb ) + ! + ALLOCATE ( kpb(iknum,nnbx), g_kpb(3,iknum,nnbx),& + ig_(iknum,nnbx), ig_check(iknum,nnbx) ) + ALLOCATE( zerophase(iknum,nnbx) ) + zerophase = .false. + + ! read data about neighbours + WRITE(stdout,*) + WRITE(stdout,*) ' Reading data about k-point neighbours ' + WRITE(stdout,*) + + IF (ionode) THEN + DO ik=1, iknum + DO ib = 1, nnb + READ(iun_nnkp,*) idum, kpb(ik,ib), (g_kpb(ipol,ik,ib), ipol =1,3) + ENDDO + ENDDO + ENDIF + + ! Broadcast + CALL mp_bcast(kpb,ionode_id, world_comm) + CALL mp_bcast(g_kpb,ionode_id, world_comm) + + DO ik=1, iknum + DO ib = 1, nnb + IF ( (g_kpb(1,ik,ib).eq.0) .and. & + (g_kpb(2,ik,ib).eq.0) .and. & + (g_kpb(3,ik,ib).eq.0) ) zerophase(ik,ib) = .true. + g_(:) = REAL( g_kpb(:,ik,ib) ) + CALL cryst_to_cart (1, g_, bg, 1) + gg_ = g_(1)*g_(1) + g_(2)*g_(2) + g_(3)*g_(3) + ig_(ik,ib) = 0 + ig = 1 + DO WHILE (gg(ig) <= gg_ + eps6) + IF ( (abs(g(1,ig)-g_(1)) < eps6) .and. & + (abs(g(2,ig)-g_(2)) < eps6) .and. & + (abs(g(3,ig)-g_(3)) < eps6) ) ig_(ik,ib) = ig + ig= ig +1 + ENDDO + ENDDO + ENDDO + ig_check(:,:) = ig_(:,:) + CALL mp_sum( ig_check, intra_pool_comm ) + DO ik=1, iknum + DO ib = 1, nnb + IF (ig_check(ik,ib) ==0) & + CALL errore('read_nnkp', & + ' g_kpb vector is not in the list of Gs', 100*ik+ib ) + ENDDO + ENDDO + DEALLOCATE (ig_check) + + WRITE(stdout,*) ' All neighbours are found ' + WRITE(stdout,*) + + ALLOCATE( excluded_band(nbnd) ) + + IF (ionode) THEN ! read from ionode only + CALL scan_file_to('exclude_bands',found) + if(.not.found) then + CALL errore( 'pw2wannier90', 'Could not find exclude_bands block in '& + &//trim(seedname)//'.nnkp', 1 ) + endif + READ (iun_nnkp,*) nexband + excluded_band(1:nbnd)=.false. + DO i=1,nexband + READ(iun_nnkp,*) indexb + IF (indexb<1 .or. indexb>nbnd) & + CALL errore('read_nnkp',' wrong excluded band index ', 1) + excluded_band(indexb)=.true. + ENDDO + ENDIF + num_bands=nbnd-nexband + + ! Broadcast + CALL mp_bcast(nexband,ionode_id, world_comm) + CALL mp_bcast(excluded_band,ionode_id, world_comm) + CALL mp_bcast(num_bands,ionode_id, world_comm) + + IF (ionode) CLOSE (iun_nnkp) ! ionode only + + RETURN +END SUBROUTINE read_nnkp +! +!----------------------------------------------------------------------- +SUBROUTINE scan_file_to (keyword,found) + !----------------------------------------------------------------------- + ! + USE wannier, ONLY :iun_nnkp + USE io_global, ONLY : stdout + IMPLICIT NONE + CHARACTER(len=*), intent(in) :: keyword + logical, intent(out) :: found + CHARACTER(len=80) :: line1, line2 +! +! by uncommenting the following line the file scan restarts every time +! from the beginning thus making the reading independent on the order +! of data-blocks +! rewind (iun_nnkp) +! +10 CONTINUE + READ(iun_nnkp,*,end=20) line1, line2 + IF(line1/='begin') GOTO 10 + IF(line2/=keyword) GOTO 10 + found=.true. + RETURN +20 found=.false. + rewind (iun_nnkp) + +END SUBROUTINE scan_file_to +! +!----------------------------------------------------------------------- +SUBROUTINE pw2wan_set_symm (nsym, sr, tvec) + !----------------------------------------------------------------------- + ! + ! Uses nkqs and index_sym from module pw2wan, computes rir + ! + USE symm_base, ONLY : s, ft, allfrac + USE fft_base, ONLY : dffts + USE cell_base, ONLY : at, bg + USE wannier, ONLY : rir, read_sym + USE kinds, ONLY : DP + USE io_global, ONLY : stdout + ! + IMPLICIT NONE + ! + INTEGER , intent(in) :: nsym + REAL(DP) , intent(in) :: sr(3,3,nsym), tvec(3,nsym) + REAL(DP) :: st(3,3), v(3) + INTEGER, allocatable :: s_in(:,:,:) + REAL(DP), allocatable:: ft_in(:,:) + INTEGER :: nxxs, nr1,nr2,nr3, nr1x,nr2x,nr3x + INTEGER :: ikq, isym, i,j,k, ri,rj,rk, ir + LOGICAL :: ispresent(nsym) + ! + nr1 = dffts%nr1 + nr2 = dffts%nr2 + nr3 = dffts%nr3 + nr1x= dffts%nr1x + nr2x= dffts%nr2x + nr3x= dffts%nr3x + nxxs = nr1x*nr2x*nr3x + ! + ! sr -> s + ALLOCATE(s_in(3,3,nsym), ft_in(3,nsym)) + IF(read_sym ) THEN + IF(allfrac) THEN + call errore("pw2wan_set_symm", "use_all_frac = .true. + read_sym = .true. not supported", 1) + END IF + DO isym = 1, nsym + !st = transpose( matmul(transpose(bg), sr(:,:,isym)) ) + st = transpose( matmul(transpose(bg), transpose(sr(:,:,isym))) ) + s_in(:,:,isym) = nint( matmul(transpose(at), st) ) + v = matmul(transpose(bg), tvec(:,isym)) + ft_in(1,isym) = v(1) + ft_in(2,isym) = v(2) + ft_in(3,isym) = v(3) + END DO + IF( any(s(:,:,1:nsym) /= s_in(:,:,1:nsym)) .or. any(ft_in(:,1:nsym) /= ft(:,1:nsym)) ) THEN + write(stdout,*) " Input symmetry is different from crystal symmetry" + write(stdout,*) + END IF + ELSE + s_in = s(:,:,1:nsym) + ft_in = ft(:,1:nsym) + END IF + ! + IF(.not. allocated(rir)) ALLOCATE(rir(nxxs,nsym)) + rir = 0 + ispresent(1:nsym) = .false. + + DO isym = 1, nsym + IF ( mod(s_in(2, 1, isym) * nr1, nr2) /= 0 .or. & + mod(s_in(3, 1, isym) * nr1, nr3) /= 0 .or. & + mod(s_in(1, 2, isym) * nr2, nr1) /= 0 .or. & + mod(s_in(3, 2, isym) * nr2, nr3) /= 0 .or. & + mod(s_in(1, 3, isym) * nr3, nr1) /= 0 .or. & + mod(s_in(2, 3, isym) * nr3, nr2) /= 0 ) THEN + CALL errore ('pw2waninit',' smooth grid is not compatible with & + & symmetry: change cutoff',isym) + ENDIF + DO ir=1, nxxs + rir(ir,isym) = ir + ENDDO + DO k = 1, nr3 + DO j = 1, nr2 + DO i = 1, nr1 + CALL ruotaijk (s_in(:,:,isym), (/0,0,0/), i,j,k, nr1,nr2,nr3, ri,rj,rk) + ! + ir = i + ( j-1)*nr1x + ( k-1)*nr1x*nr2x + rir(ir,isym) = ri + (rj-1)*nr1x + (rk-1)*nr1x*nr2x + ENDDO + ENDDO + ENDDO + ENDDO + DEALLOCATE(s_in, ft_in) +END SUBROUTINE pw2wan_set_symm + +!----------------------------------------------------------------------- +SUBROUTINE compute_dmn + !Calculate d_matrix_wann/band for site-symmetry mode given by Rei Sakuma. + !Contributions for this subroutine: + ! Yoshiro Nohara (June to July, 2016) + !----------------------------------------------------------------------- + ! + USE io_global, ONLY : stdout, ionode, ionode_id + USE kinds, ONLY: DP + USE wvfct, ONLY : nbnd, npwx + USE control_flags, ONLY : gamma_only + USE wavefunctions, ONLY : evc, psic, psic_nc + USE fft_base, ONLY : dffts, dfftp + USE fft_interfaces, ONLY : fwfft, invfft + USE klist, ONLY : nkstot, xk, igk_k, ngk + USE io_files, ONLY : nwordwfc, iunwfc + USE gvect, ONLY : g, ngm, gstart + USE cell_base, ONLY : omega, alat, tpiba, at, bg + USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau + USE constants, ONLY : tpi, bohr => BOHR_RADIUS_ANGS + USE uspp, ONLY : nkb, vkb + USE uspp_param, ONLY : upf, nh, lmaxq, nhm + USE becmod, ONLY : bec_type, becp, calbec, & + allocate_bec_type, deallocate_bec_type + USE mp_pools, ONLY : intra_pool_comm + USE mp, ONLY : mp_sum, mp_bcast + USE mp_world, ONLY : world_comm + USE noncollin_module,ONLY : noncolin, npol + USE gvecw, ONLY : gcutw + USE wannier + USE symm_base, ONLY : nsymin=>nsym,srin=>sr,ftin=>ft,invsin=>invs + USE fft_base, ONLY : dffts + USE scatter_mod, ONLY : gather_grid, scatter_grid + IMPLICIT NONE + ! + INTEGER, EXTERNAL :: find_free_unit + ! + complex(DP), parameter :: cmplx_i=(0.0_DP,1.0_DP) + ! + real(DP), parameter :: p12(3,12)=reshape( & + (/0d0, 0d0, 1.00000000000000d0, & + 0.894427190999916d0, 0d0, 0.447213595499958d0, & + 0.276393202250021d0, 0.850650808352040d0, 0.447213595499958d0, & + -0.723606797749979d0, 0.525731112119134d0, 0.447213595499958d0, & + -0.723606797749979d0, -0.525731112119134d0, 0.447213595499958d0, & + 0.276393202250021d0, -0.850650808352040d0, 0.447213595499958d0, & + 0.723606797749979d0, 0.525731112119134d0, -0.447213595499958d0, & + -0.276393202250021d0, 0.850650808352040d0, -0.447213595499958d0, & + -0.894427190999916d0, 0d0, -0.447213595499958d0, & + -0.276393202250021d0, -0.850650808352040d0, -0.447213595499958d0,& + 0.723606797749979d0, -0.525731112119134d0, -0.447213595499958d0,& + 0d0, 0d0, -1.00000000000000d0/),(/3,12/)) + real(DP), parameter :: p20(3,20)=reshape( & + (/0.525731112119134d0, 0.381966011250105d0, 0.850650808352040d0, & + -0.200811415886227d0, 0.618033988749895d0, 0.850650808352040d0, & + -0.649839392465813d0, 0d0, 0.850650808352040d0, & + -0.200811415886227d0, -0.618033988749895d0, 0.850650808352040d0, & + 0.525731112119134d0, -0.381966011250105d0, 0.850650808352040d0, & + 0.850650808352040d0, 0.618033988749895d0, 0.200811415886227d0, & + -0.324919696232906d0, 1.00000000000000d0, 0.200811415886227d0, & + -1.05146222423827d0, 0d0, 0.200811415886227d0, & + -0.324919696232906d0, -1.00000000000000d0, 0.200811415886227d0, & + 0.850650808352040d0, -0.618033988749895d0, 0.200811415886227d0, & + 0.324919696232906d0, 1.00000000000000d0, -0.200811415886227d0, & + -0.850650808352040d0, 0.618033988749895d0, -0.200811415886227d0, & + -0.850650808352040d0, -0.618033988749895d0, -0.200811415886227d0, & + 0.324919696232906d0, -1.00000000000000d0, -0.200811415886227d0, & + 1.05146222423827d0, 0d0, -0.200811415886227d0, & + 0.200811415886227d0, 0.618033988749895d0, -0.850650808352040d0, & + -0.525731112119134d0, 0.381966011250105d0, -0.850650808352040d0, & + -0.525731112119134d0, -0.381966011250105d0, -0.850650808352040d0, & + 0.200811415886227d0, -0.618033988749895d0, -0.850650808352040d0, & + 0.649839392465813d0, 0d0, -0.850650808352040d0/),(/3,20/)) + real(DP), parameter :: pwg(2)=(/2.976190476190479d-2,3.214285714285711d-2/) + ! + INTEGER :: npw, mmn_tot, ik, ikp, ipol, isym, npwq, i, m, n, ir, jsym + INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt, nir + INTEGER :: ikevc, ikpevcq, s, counter, iun_dmn, ig, igp, ip, jp, np, iw, jw + COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), & + becp2(:,:), Mkb(:,:), aux_nc(:,:) + real(DP), ALLOCATABLE :: rbecp2(:,:),sr(:,:,:) + COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:), phs(:,:) + real(DP), ALLOCATABLE :: qg(:), workg(:) + real(DP), ALLOCATABLE :: ylm(:,:), dxk(:,:), tvec(:,:), dylm(:,:), wws(:,:,:), vps2t(:,:,:), vaxis(:,:,:) + INTEGER, ALLOCATABLE :: iks2k(:,:),iks2g(:,:),ik2ir(:),ir2ik(:) + INTEGER, ALLOCATABLE :: iw2ip(:),ip2iw(:),ips2p(:,:),invs(:) + logical, ALLOCATABLE :: lfound(:) + COMPLEX(DP) :: mmn, zdotc, phase1 + real(DP) :: arg, g_(3),v1(3),v2(3),v3(3),v4(3),v5(3),err,ermx,dvec(3,32),dwgt(32),dvec2(3,32),dmat(3,3) + CHARACTER (len=9) :: cdate,ctime + CHARACTER (len=60) :: header + LOGICAL :: any_uspp + INTEGER :: nn,inn,loop,loop2 + LOGICAL :: nn_found + INTEGER :: istart,iend + INTEGER :: ibnd_n, ibnd_m,nsym, nxxs + COMPLEX(DP), ALLOCATABLE :: psic_all(:), temppsic_all(:) + LOGICAL :: have_sym + + CALL start_clock( 'compute_dmn' ) + + IF (wan_mode=='standalone') THEN + iun_dmn = find_free_unit() + END IF + dmat=0d0 + dmat(1,1)=1d0 + dmat(2,2)=1d0 + dmat(3,3)=1d0 + if(read_sym)then + write(stdout,*) ' Reading symmetry from file '//trim(seedname)//'.sym' + write(stdout,*) ' ' + if(ionode) then + inquire(file=trim(seedname)//".sym",exist=have_sym) + if(.not. have_sym) then + call errore( 'pw2wannier90', 'Could not find the file '& + &//trim(seedname)//'.sym', 1 ) + endif + open(unit=iun_dmn, file=trim(seedname)//".sym",form='formatted') + read(iun_dmn,*) nsym + end if + call mp_bcast(nsym,ionode_id, world_comm) + allocate(invs(nsym),sr(3,3,nsym),tvec(3,nsym)) + invs=-999 + if(ionode) then + do isym=1,nsym + read(iun_dmn,*) + read(iun_dmn,*) sr(:,:,isym), tvec(:,isym) + end do + close(iun_dmn) + end if + call mp_bcast(sr, ionode_id, world_comm) + call mp_bcast(tvec, ionode_id, world_comm) + do isym=1,nsym + do jsym=1,nsym + if(invs(jsym).ge.1) cycle + v1=matmul(matmul(tvec(:,isym),sr(:,:,jsym))+tvec(:,jsym),bg) + if(sum(abs(matmul(sr(:,:,isym),sr(:,:,jsym))-dmat))+sum(abs(v1-dble(nint(v1)))).lt.1d-3) then + invs(isym)=jsym + invs(jsym)=isym + end if + end do + end do + else + nsym=nsymin + allocate(sr(3,3,nsym),invs(nsym),tvec(3,nsym)) + ! original sr corresponds to transpose(s) + ! so here we use sr = transpose(original sr) + do isym=1,nsym + sr(:,:,isym)=transpose(srin(:,:,isym)) + end do + invs=invsin(1:nsym) + tvec=matmul(at(:,:),ftin(:,1:nsym)) + if(ionode)then + open(unit=iun_dmn, file=trim(seedname)//".sym",form='formatted') + write(iun_dmn,"(i5)") nsym + do isym=1,nsym + write(iun_dmn,*) + write(iun_dmn,"(1p,3e23.15)") sr(:,:,isym), tvec(:,isym) + end do + close(iun_dmn) + end if + end if + do isym=1,nsym + if(invs(isym).le.0.or.invs(isym).ge.nsym+1) then + call errore("compute_dmn", "out of range in invs", invs(isym)) + end if + v1=matmul(matmul(tvec(:,isym),sr(:,:,invs(isym)))+tvec(:,invs(isym)),bg) + if(sum(abs(matmul(sr(:,:,isym),sr(:,:,invs(isym)))-dmat))+sum(abs(v1-dble(nint(v1)))).gt.1d-3) then + call errore("compute_dmn", "inconsistent invs", 1) + end if + end do + + CALL pw2wan_set_symm ( nsym, sr, tvec ) + + any_uspp = any(upf(1:ntyp)%tvanp) + + ALLOCATE( phase(dffts%nnr) ) + ALLOCATE( evcq(npol*npwx,nbnd) ) + + IF(noncolin) CALL errore('compute_dmn','Non-collinear not implemented',1) + IF (gamma_only) CALL errore('compute_dmn','gamma-only not implemented',1) + IF (wan_mode=='library') CALL errore('compute_dmn','library mode not implemented',1) + + ALLOCATE( aux(npwx) ) + + allocate(lfound(max(iknum,ngm))) + if(.not.allocated(iks2k)) allocate(iks2k(iknum,nsym)) + iks2k=-999 !Sym.op.(isym) moves k(iks2k(ik,isym)) to k(ik) + G(iks2g(ik,isym)). + do isym=1,nsym + lfound=.false. + do ik=1,iknum + v1=xk(:,ik) + v2=matmul(sr(:,:,isym),v1) + do ikp=1,iknum + if(lfound(ikp)) cycle + v3=xk(:,ikp) + v4=matmul(v2-v3,at) + if(sum(abs(nint(v4)-v4)).lt.1d-5) then + iks2k(ik,isym)=ikp + lfound(ikp)=.true. + end if + if(iks2k(ik,isym).ge.1) exit + end do + end do + end do + deallocate(lfound) + !if(count(iks2k.le.0).ne.0) call errore("compute_dmn", "inconsistent in iks2k", count(iks2k.le.0)) + if(.not.allocated(iks2g)) allocate(iks2g(iknum,nsym)) + iks2g=-999 !See above. + do isym=1,nsym + do ik=1,iknum + ikp=iks2k(ik,isym) + v1=xk(:,ikp) + v2=matmul(v1,sr(:,:,isym)) + v3=xk(:,ik) + do ig=1,ngm + v4=g(:,ig) + if(sum(abs(v3+v4-v2)).lt.1d-5) iks2g(ik,isym)=ig + if(iks2g(ik,isym).ge.1) exit + end do + end do + end do + !if(count(iks2g.le.0).ne.0) call errore("compute_dmn", "inconsistent in iks2g", count(iks2g.le.0)) + ! + if(.not.allocated(ik2ir)) allocate(ik2ir(iknum)) + ik2ir=-999 !Gives irreducible-k points from regular-k points. + if(.not.allocated(ir2ik)) allocate(ir2ik(iknum)) + ir2ik=-999 !Gives regular-k points from irreducible-k points. + allocate(lfound(iknum)) + lfound=.false. + nir=0 + do ik=1,iknum + if(lfound(ik)) cycle + lfound(ik)=.true. + nir=nir+1 + ir2ik(nir)=ik + ik2ir(ik)=nir + do isym=1,nsym + ikp=iks2k(ik,isym) + if(lfound(ikp)) cycle + lfound(ikp)=.true. + ik2ir(ikp)=nir + end do + end do + deallocate(lfound) + !write(stdout,"(a)") "ik2ir(ir2ik)=" + !write(stdout,"(10i9)") ik2ir(ir2ik(1:nir)) + !write(stdout,"(a)") "ir2ik(ik2ir)=" + !write(stdout,"(10i9)") ir2ik(ik2ir(1:iknum)) + + allocate(iw2ip(n_wannier),ip2iw(n_wannier)) + np=0 !Conversion table between Wannier and position indexes. + do iw=1,n_wannier + v1=center_w(:,iw) + jp=0 + do ip=1,np + if(sum(abs(v1-center_w(:,ip2iw(ip)))).lt.1d-2) then + jp=ip + exit + end if + end do + if(jp.eq.0) then + np=np+1 + iw2ip(iw)=np + ip2iw(np)=iw + else + iw2ip(iw)=jp + end if + end do + !write(stdout,"(a,10i9)") "iw2ip(ip2iw)=" + !write(stdout,"(10i9)") iw2ip(ip2iw(1:np)) + !write(stdout,"(a)") "ip2iw(iw2ip)=" + !write(stdout,"(10i9)") ip2iw(iw2ip(1:n_wannier)) + allocate(ips2p(np,nsym),lfound(np)) + ips2p=-999 !See below. + write(stdout,"(a,i5)") " Number of symmetry operators = ", nsym + do isym=1,nsym + write(stdout,"(2x,i5,a)") isym, "-th symmetry operators is" + write(stdout,"(3f15.7)") sr(:,:,isym), tvec(:,isym) !Writing rotation matrix and translation vector in Cartesian coordinates. + if(isym.eq.1) then + dmat=sr(:,:,isym) + dmat(1,1)=dmat(1,1)-1d0 + dmat(2,2)=dmat(2,2)-1d0 + dmat(3,3)=dmat(3,3)-1d0 + if(sum(abs(dmat))+sum(abs(tvec(:,isym))).gt.1d-5) then + call errore("compute_dmn", "Error: 1st-symmetry operator is not identical one.", 1) + end if + end if + end do + do isym=1,nsym + lfound=.false. + do ip=1,np + v1=center_w(:,ip2iw(ip)) + v2=matmul(sr(:,:,isym),(v1+tvec(:,isym))) + do jp=1,np + if(lfound(jp)) cycle + v3=center_w(:,ip2iw(jp)) + v4=matmul(v3-v2,bg) + if(sum(abs(dble(nint(v4))-v4)).lt.1d-2) then + lfound(jp)=.true. + ips2p(ip,isym)=jp + exit !Sym.op.(isym) moves position(ips2p(ip,isym)) to position(ip) + T, where + end if !T is given by vps2t(:,ip,isym). + end do + if(ips2p(ip,isym).le.0) then + write(stdout,"(a,3f18.10,a,3f18.10,a)")" Could not find ",v2,"(",matmul(v2,bg),")" + write(stdout,"(a,3f18.10,a,3f18.10,a)")" coming from ",v1,"(",matmul(v1,bg),")" + write(stdout,"(a,i5,a )")" of Wannier site",ip,"." + call errore("compute_dmn", "Error: missing Wannier sites, see the output.", 1) + end if + end do + end do + allocate(vps2t(3,np,nsym)) !See above. + do isym=1,nsym + do ip=1,np + v1=center_w(:,ip2iw(ip)) + jp=ips2p(ip,isym) + v2=center_w(:,ip2iw(jp)) + v3=matmul(v2,sr(:,:,isym))-tvec(:,isym) + vps2t(:,ip,isym)=v3-v1 + end do + end do + dvec(:,1:12)=p12 + dvec(:,13:32)=p20 + do ip=1,32 + dvec(:,ip)=dvec(:,ip)/sqrt(sum(dvec(:,ip)**2)) + end do + dwgt(1:12)=pwg(1) + dwgt(13:32)=pwg(2) + !write(stdout,*) sum(dwgt) !Checking the weight sum to be 1. + allocate(dylm(32,5),vaxis(3,3,n_wannier)) + dylm=0d0 + vaxis=0d0 + do ip=1,5 + CALL ylm_wannier(dylm(1,ip),2,ip,dvec,32) + end do + !do ip=1,5 + ! write(stdout,"(5f25.15)") (sum(dylm(:,ip)*dylm(:,jp)*dwgt)*2d0*tpi,jp=1,5) + !end do !Checking spherical integral. + allocate(wws(n_wannier,n_wannier,nsym)) + wws=0d0 + do iw=1,n_wannier + call set_u_matrix (xaxis(:,iw),zaxis(:,iw),vaxis(:,:,iw)) + end do + do isym=1,nsym + do iw=1,n_wannier + ip=iw2ip(iw) + jp=ips2p(ip,isym) + CALL ylm_wannier(dylm(1,1),l_w(iw),mr_w(iw),matmul(vaxis(:,:,iw),dvec),32) + do jw=1,n_wannier + if(iw2ip(jw).ne.jp) cycle + do ir=1,32 + dvec2(:,ir)=matmul(sr(:,:,isym),dvec(:,ir)) + end do + CALL ylm_wannier(dylm(1,2),l_w(jw),mr_w(jw),matmul(vaxis(:,:,jw),dvec2),32) + wws(jw,iw,isym)=sum(dylm(:,1)*dylm(:,2)*dwgt)*2d0*tpi ! for sym.op.(isym). + end do + end do + end do + deallocate(dylm,vaxis) + do isym=1,nsym + do iw=1,n_wannier + err=abs((sum(wws(:,iw,isym)**2)+sum(wws(iw,:,isym)**2))*.5d0-1d0) + if(err.gt.1d-3) then + write(stdout,"(a,i5,a,i5,a)") "compute_dmn: Symmetry operator (", isym, & + ") could not transform Wannier function (", iw, ")." + write(stdout,"(a,f15.7,a )") "compute_dmn: The error is ", err, "." + call errore("compute_dmn", "Error: missing Wannier functions, see the output.", 1) + end if + end do + end do + + IF (wan_mode=='standalone') THEN + iun_dmn = find_free_unit() + CALL date_and_tim( cdate, ctime ) + header='Created on '//cdate//' at '//ctime + IF (ionode) THEN + OPEN (unit=iun_dmn, file=trim(seedname)//".dmn",form='formatted') + WRITE (iun_dmn,*) header + WRITE (iun_dmn,"(4i9)") nbnd-nexband, nsym, nir, iknum + ENDIF + ENDIF + + IF (ionode) THEN + WRITE (iun_dmn,*) + WRITE (iun_dmn,"(10i9)") ik2ir(1:iknum) + WRITE (iun_dmn,*) + WRITE (iun_dmn,"(10i9)") ir2ik(1:nir) + do ir=1,nir + WRITE (iun_dmn,*) + WRITE (iun_dmn,"(10i9)") iks2k(ir2ik(ir),:) + enddo + ENDIF + allocate(phs(n_wannier,n_wannier)) + phs=(0d0,0d0) + WRITE(stdout,'(/)') + WRITE(stdout,'(a,i8)') ' DMN(d_matrix_wann): nir = ',nir + DO ir=1,nir + ik=ir2ik(ir) + WRITE (stdout,'(i8)',advance='no') ir + IF( MOD(ir,10) == 0 ) WRITE (stdout,*) + FLUSH(stdout) + do isym=1,nsym + do iw=1,n_wannier + ip=iw2ip(iw) + jp=ips2p(ip,invs(isym)) + jw=ip2iw(jp) + v1 = xk(:,iks2k(ik,isym)) - matmul(sr(:,:,isym),xk(:,ik)) + v2 = matmul(v1, sr(:,:,isym)) + phs(iw,iw)=exp(dcmplx(0d0,+sum(vps2t(:,jp,isym)*xk(:,ik))*tpi)) & !Phase of T.k with lattice vectors T of above. + *exp(dcmplx(0d0,+sum(tvec(:,isym)*v2)*tpi)) !Phase of t.G with translation vector t(isym). + end do + IF (ionode) then + WRITE (iun_dmn,*) + WRITE (iun_dmn,"(1p,(' (',e18.10,',',e18.10,')'))") matmul(phs,dcmplx(wws(:,:,isym),0d0)) + end if + end do + end do + if(mod(nir,10) /= 0) WRITE(stdout,*) + WRITE(stdout,*) ' DMN(d_matrix_wann) calculated' + deallocate(phs) + ! + ! USPP + ! + ! + IF(any_uspp) THEN + CALL allocate_bec_type ( nkb, nbnd, becp ) + IF (gamma_only) THEN + call errore("compute_dmn", "gamma-only mode not implemented", 1) + ELSE + ALLOCATE ( becp2(nkb,nbnd) ) + ENDIF + ENDIF + ! + ! qb is FT of Q(r) + ! + nbt = nsym*nir!nnb * iknum + ! + ALLOCATE( qg(nbt) ) + ALLOCATE (dxk(3,nbt)) + ! + ind = 0 + DO ir=1,nir + ik=ir2ik(ir) + DO isym=1,nsym!nnb + ind = ind + 1 + ! ikp = kpb(ik,ib) + ! + ! g_(:) = REAL( g_kpb(:,ik,ib) ) + ! CALL cryst_to_cart (1, g_, bg, 1) + dxk(:,ind) = 0d0!xk(:,ikp) +g_(:) - xk(:,ik) + qg(ind) = dxk(1,ind)*dxk(1,ind)+dxk(2,ind)*dxk(2,ind)+dxk(3,ind)*dxk(3,ind) + ENDDO + ! write (stdout,'(i3,12f8.4)') ik, qg((ik-1)*nnb+1:ik*nnb) + ENDDO + ! + ! USPP + ! + IF(any_uspp) THEN + + ALLOCATE( ylm(nbt,lmaxq*lmaxq), qgm(nbt) ) + ALLOCATE( qb (nhm, nhm, ntyp, nbt) ) + ! + CALL ylmr2 (lmaxq*lmaxq, nbt, dxk, qg, ylm) + qg(:) = sqrt(qg(:)) * tpiba + ! + DO nt = 1, ntyp + IF (upf(nt)%tvanp ) THEN + DO ih = 1, nh (nt) + DO jh = 1, nh (nt) + CALL qvan2 (nbt, ih, jh, nt, qg, qgm, ylm) + qb (ih, jh, nt, 1:nbt) = omega * qgm(1:nbt) + ENDDO + ENDDO + ENDIF + ENDDO + ! + DEALLOCATE (qg, qgm, ylm ) + ! + ENDIF + + WRITE(stdout,'(/)') + WRITE(stdout,'(a,i8)') ' DMN(d_matrix_band): nir = ',nir + ! + ALLOCATE( Mkb(nbnd,nbnd) ) + ALLOCATE( workg(npwx) ) + ! + ! Set up variables and stuff needed to rotate wavefunctions + nxxs = dffts%nr1x *dffts%nr2x *dffts%nr3x + ALLOCATE(psic_all(nxxs), temppsic_all(nxxs) ) + ! + ind = 0 + DO ir=1,nir + ik=ir2ik(ir) + WRITE (stdout,'(i8)',advance='no') ir + IF( MOD(ir,10) == 0 ) WRITE (stdout,*) + FLUSH(stdout) + ikevc = ik + ikstart - 1 + CALL davcio (evc, 2*nwordwfc, iunwfc, ikevc, -1 ) + npw = ngk(ik) + ! + ! USPP + ! + IF(any_uspp) THEN + CALL init_us_2 (npw, igk_k(1,ik), xk(1,ik), vkb) + ! below we compute the product of beta functions with |psi> + CALL calbec (npw, vkb, evc, becp) + ENDIF + ! + ! + DO isym=1,nsym + ind = ind + 1 + ikp = iks2k(ik,isym) + ! read wfc at k+b + ikpevcq = ikp + ikstart - 1 + ! if(noncolin) then + ! call davcio (evcq_nc, 2*nwordwfc, iunwfc, ikpevcq, -1 ) + ! else + CALL davcio (evcq, 2*nwordwfc, iunwfc, ikpevcq, -1 ) + ! end if + npwq = ngk(ikp) + do n=1,nbnd + do ip=1,npwq !applying translation vector t. + evcq(ip,n)=evcq(ip,n)*exp(dcmplx(0d0,+sum((matmul(g(:,igk_k(ip,ikp)),sr(:,:,isym))+xk(:,ik))*tvec(:,isym))*tpi)) + end do + end do + ! compute the phase + phase(:) = (0.d0,0.d0) + ! missing phase G of above is given here and below. + IF(iks2g(ik,isym) >= 0) phase(dffts%nl(iks2g(ik,isym)))=(1d0,0d0) + CALL invfft ('Wave', phase, dffts) + do n=1,nbnd + if(excluded_band(n)) cycle + psic(:) = (0.d0, 0.d0) + psic(dffts%nl(igk_k(1:npwq,ikp))) = evcq(1:npwq,n) + ! go to real space + CALL invfft ('Wave', psic, dffts) +#if defined(__MPI) + ! gather among all the CPUs + CALL gather_grid(dffts, psic, temppsic_all) + ! apply rotation + !psic_all(1:nxxs) = temppsic_all(rir(1:nxxs,isym)) + psic_all(rir(1:nxxs,isym)) = temppsic_all(1:nxxs) + ! scatter back a piece to each CPU + CALL scatter_grid(dffts, psic_all, psic) +#else + psic(rir(1:nxxs, isym)) = psic(1:nxxs) +#endif + ! apply phase k -> k+G + psic(1:dffts%nnr) = psic(1:dffts%nnr) * phase(1:dffts%nnr) + ! go back to G space + CALL fwfft ('Wave', psic, dffts) + evcq(1:npw,n) = psic(dffts%nl (igk_k(1:npw,ik) ) ) + end do + ! + ! USPP + ! + IF(any_uspp) THEN + CALL init_us_2 (npw, igk_k(1,ik), xk(1,ik), vkb) + ! below we compute the product of beta functions with |psi> + IF (gamma_only) THEN + call errore("compute_dmn", "gamma-only mode not implemented", 1) + ELSE + CALL calbec ( npw, vkb, evcq, becp2 ) + ENDIF + ENDIF + ! + ! + Mkb(:,:) = (0.0d0,0.0d0) + ! + IF (any_uspp) THEN + ijkb0 = 0 + DO nt = 1, ntyp + IF ( upf(nt)%tvanp ) THEN + DO na = 1, nat + ! + arg = dot_product( dxk(:,ind), tau(:,na) ) * tpi + phase1 = cmplx( cos(arg), -sin(arg) ,kind=DP) + ! + IF ( ityp(na) == nt ) THEN + DO jh = 1, nh(nt) + jkb = ijkb0 + jh + DO ih = 1, nh(nt) + ikb = ijkb0 + ih + ! + DO m = 1,nbnd + IF (excluded_band(m)) CYCLE + IF (gamma_only) THEN + call errore("compute_dmn", "gamma-only mode not implemented", 1) + ELSE + DO n=1,nbnd + IF (excluded_band(n)) CYCLE + Mkb(m,n) = Mkb(m,n) + & + phase1 * qb(ih,jh,nt,ind) * & + conjg( becp%k(ikb,m) ) * becp2(jkb,n) + ENDDO + ENDIF + ENDDO ! m + ENDDO !ih + ENDDO !jh + ijkb0 = ijkb0 + nh(nt) + ENDIF !ityp + ENDDO !nat + ELSE !tvanp + DO na = 1, nat + IF ( ityp(na) == nt ) ijkb0 = ijkb0 + nh(nt) + ENDDO + ENDIF !tvanp + ENDDO !ntyp + ENDIF ! any_uspp + ! + ! + ! loops on bands + ! + IF (wan_mode=='standalone') THEN + IF (ionode) WRITE (iun_dmn,*) + ENDIF + ! + DO m=1,nbnd + IF (excluded_band(m)) CYCLE + ! + ! + ! Mkb(m,n) = Mkb(m,n) + \sum_{ijI} qb_{ij}^I * e^-i(0*tau_I) + ! < beta_j,k2 | psi_n,k2 > + ! + IF (gamma_only) THEN + call errore("compute_dmn", "gamma-only mode not implemented", 1) + ELSEIF(noncolin) THEN + call errore("compute_dmn", "Non-collinear not implemented", 1) + ELSE + DO n=1,nbnd + IF (excluded_band(n)) CYCLE + mmn = zdotc (npw, evc(1,m),1,evcq(1,n),1) + CALL mp_sum(mmn, intra_pool_comm) + Mkb(m,n) = mmn + Mkb(m,n) + ENDDO + ENDIF + ENDDO ! m + + ibnd_n = 0 + DO n=1,nbnd + IF (excluded_band(n)) CYCLE + ibnd_n = ibnd_n + 1 + ibnd_m = 0 + DO m=1,nbnd + IF (excluded_band(m)) CYCLE + ibnd_m = ibnd_m + 1 + IF (wan_mode=='standalone') THEN + IF (ionode) WRITE (iun_dmn,"(1p,(' (',e18.10,',',e18.10,')'))")dconjg(Mkb(n,m)) + ELSEIF (wan_mode=='library') THEN + call errore("compute_dmn", "library mode not implemented", 1) + ELSE + CALL errore('compute_dmn',' value of wan_mode not recognised',1) + ENDIF + ENDDO + ENDDO + ENDDO !isym + ENDDO !ik + + if(mod(nir,10) /= 0) WRITE(stdout,*) + WRITE(stdout,*) ' DMN(d_matrix_band) calculated' + + IF (ionode .and. wan_mode=='standalone') CLOSE (iun_dmn) + + DEALLOCATE (Mkb, dxk, phase) + DEALLOCATE(temppsic_all, psic_all) + DEALLOCATE(aux) + DEALLOCATE(evcq) + + IF(any_uspp) THEN + DEALLOCATE ( qb) + CALL deallocate_bec_type (becp) + IF (gamma_only) THEN + CALL errore('compute_dmn','gamma-only not implemented',1) + ELSE + DEALLOCATE (becp2) + ENDIF + ENDIF + ! + CALL stop_clock( 'compute_dmn' ) + + RETURN +END SUBROUTINE compute_dmn +! +!----------------------------------------------------------------------- +SUBROUTINE compute_mmn + !----------------------------------------------------------------------- + ! + USE io_global, ONLY : stdout, ionode + USE kinds, ONLY: DP + USE wvfct, ONLY : nbnd, npwx + USE control_flags, ONLY : gamma_only + USE wavefunctions, ONLY : evc, psic, psic_nc + USE fft_base, ONLY : dffts, dfftp + USE fft_interfaces, ONLY : fwfft, invfft + USE klist, ONLY : nkstot, xk, igk_k, ngk + USE io_files, ONLY : nwordwfc, iunwfc + USE gvect, ONLY : g, ngm, gstart + USE cell_base, ONLY : omega, alat, tpiba, at, bg + USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau + USE constants, ONLY : tpi + USE uspp, ONLY : nkb, vkb + USE uspp_param, ONLY : upf, nh, lmaxq, nhm + USE becmod, ONLY : bec_type, becp, calbec, & + allocate_bec_type, deallocate_bec_type + USE mp_pools, ONLY : intra_pool_comm + USE mp, ONLY : mp_sum + USE noncollin_module,ONLY : noncolin, npol + USE spin_orb, ONLY : lspinorb + USE gvecw, ONLY : gcutw + USE wannier + + IMPLICIT NONE + ! + INTEGER, EXTERNAL :: find_free_unit + ! + complex(DP), parameter :: cmplx_i=(0.0_DP,1.0_DP) + ! + INTEGER :: npw, mmn_tot, ik, ikp, ipol, ib, npwq, i, m, n + INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt + INTEGER :: ikevc, ikpevcq, s, counter + COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), & + becp2(:,:), Mkb(:,:), aux_nc(:,:), becp2_nc(:,:,:) + real(DP), ALLOCATABLE :: rbecp2(:,:) + COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:), qq_so(:,:,:,:) + real(DP), ALLOCATABLE :: qg(:), ylm(:,:), dxk(:,:) + COMPLEX(DP) :: mmn, zdotc, phase1 + real(DP) :: arg, g_(3) + CHARACTER (len=9) :: cdate,ctime + CHARACTER (len=60) :: header + LOGICAL :: any_uspp + INTEGER :: nn,inn,loop,loop2 + LOGICAL :: nn_found + INTEGER :: istart,iend + INTEGER :: ibnd_n, ibnd_m + + + CALL start_clock( 'compute_mmn' ) + + any_uspp = any(upf(1:ntyp)%tvanp) + + ALLOCATE( phase(dffts%nnr) ) + ALLOCATE( evcq(npol*npwx,nbnd) ) + + IF(noncolin) THEN + ALLOCATE( aux_nc(npwx,npol) ) + ELSE + ALLOCATE( aux(npwx) ) + ENDIF + + IF (gamma_only) ALLOCATE(aux2(npwx)) + + IF (wan_mode=='library') ALLOCATE(m_mat(num_bands,num_bands,nnb,iknum)) + + IF (wan_mode=='standalone') THEN + iun_mmn = find_free_unit() + IF (ionode) OPEN (unit=iun_mmn, file=trim(seedname)//".mmn",form='formatted') + CALL date_and_tim( cdate, ctime ) + header='Created on '//cdate//' at '//ctime + IF (ionode) THEN + WRITE (iun_mmn,*) header + WRITE (iun_mmn,*) nbnd-nexband, iknum, nnb + ENDIF + ENDIF + + ! + ! USPP + ! + ! + IF(any_uspp) THEN + CALL allocate_bec_type ( nkb, nbnd, becp ) + IF (gamma_only) THEN + ALLOCATE ( rbecp2(nkb,nbnd)) + else if (noncolin) then + ALLOCATE ( becp2_nc(nkb,2,nbnd) ) + ELSE + ALLOCATE ( becp2(nkb,nbnd) ) + ENDIF + ! + ! qb is FT of Q(r) + ! + nbt = nnb * iknum + ! + ALLOCATE( qg(nbt) ) + ALLOCATE (dxk(3,nbt)) + ! + ind = 0 + DO ik=1,iknum + DO ib=1,nnb + ind = ind + 1 + ikp = kpb(ik,ib) + ! + g_(:) = REAL( g_kpb(:,ik,ib) ) + CALL cryst_to_cart (1, g_, bg, 1) + dxk(:,ind) = xk(:,ikp) +g_(:) - xk(:,ik) + qg(ind) = dxk(1,ind)*dxk(1,ind)+dxk(2,ind)*dxk(2,ind)+dxk(3,ind)*dxk(3,ind) + ENDDO +! write (stdout,'(i3,12f8.4)') ik, qg((ik-1)*nnb+1:ik*nnb) + ENDDO + + ALLOCATE( ylm(nbt,lmaxq*lmaxq), qgm(nbt) ) + ALLOCATE( qb (nhm, nhm, ntyp, nbt) ) + ALLOCATE( qq_so (nhm, nhm, 4, ntyp) ) + ! + CALL ylmr2 (lmaxq*lmaxq, nbt, dxk, qg, ylm) + qg(:) = sqrt(qg(:)) * tpiba + ! + DO nt = 1, ntyp + IF (upf(nt)%tvanp ) THEN + DO ih = 1, nh (nt) + DO jh = 1, nh (nt) + CALL qvan2 (nbt, ih, jh, nt, qg, qgm, ylm) + qb (ih, jh, nt, 1:nbt) = omega * qgm(1:nbt) + ENDDO + ENDDO + ENDIF + ENDDO + ! + DEALLOCATE (qg, qgm, ylm ) + ! + ENDIF + + WRITE(stdout,'(a,i8)') ' MMN: iknum = ',iknum + ! + ALLOCATE( Mkb(nbnd,nbnd) ) + ! + ind = 0 + DO ik=1,iknum + WRITE (stdout,'(i8)',advance='no') ik + IF( MOD(ik,10) == 0 ) WRITE (stdout,*) + FLUSH(stdout) + ikevc = ik + ikstart - 1 + CALL davcio (evc, 2*nwordwfc, iunwfc, ikevc, -1 ) + npw = ngk(ik) + ! + ! USPP + ! + IF(any_uspp) THEN + CALL init_us_2 (npw, igk_k(1,ik), xk(1,ik), vkb) + ! below we compute the product of beta functions with |psi> + CALL calbec (npw, vkb, evc, becp) + ENDIF + ! + ! + !do ib=1,nnb(ik) + DO ib=1,nnb + ind = ind + 1 + ikp = kpb(ik,ib) +! read wfc at k+b + ikpevcq = ikp + ikstart - 1 +! if(noncolin) then +! call davcio (evcq_nc, 2*nwordwfc, iunwfc, ikpevcq, -1 ) +! else + CALL davcio (evcq, 2*nwordwfc, iunwfc, ikpevcq, -1 ) +! end if +! compute the phase + IF (.not.zerophase(ik,ib)) THEN + phase(:) = (0.d0,0.d0) + IF ( ig_(ik,ib)>0) phase( dffts%nl(ig_(ik,ib)) ) = (1.d0,0.d0) + CALL invfft ('Wave', phase, dffts) + ENDIF + ! + ! USPP + ! + npwq = ngk(ikp) + IF(any_uspp) THEN + CALL init_us_2 (npwq, igk_k(1,ikp), xk(1,ikp), vkb) + ! below we compute the product of beta functions with |psi> + IF (gamma_only) THEN + CALL calbec ( npwq, vkb, evcq, rbecp2 ) + else if (noncolin) then + CALL calbec ( npwq, vkb, evcq, becp2_nc ) + + if (lspinorb) then + qq_so = (0.0d0, 0.0d0) + call transform_qq_so(qb(:,:,:,ind), qq_so) + endif + + ELSE + CALL calbec ( npwq, vkb, evcq, becp2 ) + ENDIF + ENDIF + ! + ! + Mkb(:,:) = (0.0d0,0.0d0) + ! + IF (any_uspp) THEN + ijkb0 = 0 + DO nt = 1, ntyp + IF ( upf(nt)%tvanp ) THEN + DO na = 1, nat + ! + arg = dot_product( dxk(:,ind), tau(:,na) ) * tpi + phase1 = cmplx( cos(arg), -sin(arg) ,kind=DP) + ! + IF ( ityp(na) == nt ) THEN + DO jh = 1, nh(nt) + jkb = ijkb0 + jh + DO ih = 1, nh(nt) + ikb = ijkb0 + ih + ! + DO m = 1,nbnd + IF (excluded_band(m)) CYCLE + IF (gamma_only) THEN + DO n=1,m ! Mkb(m,n) is symmetric in m and n for gamma_only case + IF (excluded_band(n)) CYCLE + Mkb(m,n) = Mkb(m,n) + & + phase1 * qb(ih,jh,nt,ind) * & + becp%r(ikb,m) * rbecp2(jkb,n) + ENDDO + else if (noncolin) then + DO n=1,nbnd + IF (excluded_band(n)) CYCLE + if (lspinorb) then + Mkb(m,n) = Mkb(m,n) + & + phase1 * ( & + qq_so(ih,jh,1,nt) * conjg( becp%nc(ikb, 1, m) ) * becp2_nc(jkb, 1, n) & + + qq_so(ih,jh,2,nt) * conjg( becp%nc(ikb, 1, m) ) * becp2_nc(jkb, 2, n) & + + qq_so(ih,jh,3,nt) * conjg( becp%nc(ikb, 2, m) ) * becp2_nc(jkb, 1, n) & + + qq_so(ih,jh,4,nt) * conjg( becp%nc(ikb, 2, m) ) * becp2_nc(jkb, 2, n) & + ) + else + Mkb(m,n) = Mkb(m,n) + & + phase1 * qb(ih,jh,nt,ind) * & + (conjg( becp%nc(ikb, 1, m) ) * becp2_nc(jkb, 1, n) & + + conjg( becp%nc(ikb, 2, m) ) * becp2_nc(jkb, 2, n) ) + endif + ENDDO + ELSE + DO n=1,nbnd + IF (excluded_band(n)) CYCLE + Mkb(m,n) = Mkb(m,n) + & + phase1 * qb(ih,jh,nt,ind) * & + conjg( becp%k(ikb,m) ) * becp2(jkb,n) + ENDDO + ENDIF + ENDDO ! m + ENDDO !ih + ENDDO !jh + ijkb0 = ijkb0 + nh(nt) + ENDIF !ityp + ENDDO !nat + ELSE !tvanp + DO na = 1, nat + IF ( ityp(na) == nt ) ijkb0 = ijkb0 + nh(nt) + ENDDO + ENDIF !tvanp + ENDDO !ntyp + ENDIF ! any_uspp + ! + ! +! loops on bands + ! + IF (wan_mode=='standalone') THEN + IF (ionode) WRITE (iun_mmn,'(7i5)') ik, ikp, (g_kpb(ipol,ik,ib), ipol=1,3) + ENDIF + ! + DO m=1,nbnd + IF (excluded_band(m)) CYCLE + ! + IF(noncolin) THEN + psic_nc(:,:) = (0.d0, 0.d0) + DO ipol=1,2!npol + istart=(ipol-1)*npwx+1 + iend=istart+npw-1 + psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) = evc(istart:iend, m) + IF (.not.zerophase(ik,ib)) THEN + CALL invfft ('Wave', psic_nc(:,ipol), dffts) + psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * & + phase(1:dffts%nnr) + CALL fwfft ('Wave', psic_nc(:,ipol), dffts) + ENDIF + aux_nc(1:npwq,ipol) = psic_nc(dffts%nl (igk_k(1:npwq,ikp)),ipol ) + ENDDO + ELSE + psic(:) = (0.d0, 0.d0) + psic(dffts%nl (igk_k (1:npw,ik) ) ) = evc (1:npw, m) + IF(gamma_only) psic(dffts%nlm(igk_k(1:npw,ik) ) ) = conjg(evc (1:npw, m)) + IF (.not.zerophase(ik,ib)) THEN + CALL invfft ('Wave', psic, dffts) + psic(1:dffts%nnr) = psic(1:dffts%nnr) * phase(1:dffts%nnr) + CALL fwfft ('Wave', psic, dffts) + ENDIF + aux(1:npwq) = psic(dffts%nl (igk_k(1:npwq,ikp) ) ) + ENDIF + IF(gamma_only) THEN + IF (gstart==2) psic(dffts%nlm(1)) = (0.d0,0.d0) + aux2(1:npwq) = conjg(psic(dffts%nlm(igk_k(1:npwq,ikp) ) ) ) + ENDIF + ! + ! Mkb(m,n) = Mkb(m,n) + \sum_{ijI} qb_{ij}^I * e^-i(b*tau_I) + ! < beta_j,k2 | psi_n,k2 > + ! + IF (gamma_only) THEN + DO n=1,m ! Mkb(m,n) is symmetric in m and n for gamma_only case + IF (excluded_band(n)) CYCLE + mmn = zdotc (npwq, aux,1,evcq(1,n),1) & + + conjg(zdotc(npwq,aux2,1,evcq(1,n),1)) + CALL mp_sum(mmn, intra_pool_comm) + Mkb(m,n) = mmn + Mkb(m,n) + IF (m/=n) Mkb(n,m) = Mkb(m,n) ! fill other half of matrix by symmetry + ENDDO + ELSEIF(noncolin) THEN + DO n=1,nbnd + IF (excluded_band(n)) CYCLE + mmn=(0.d0, 0.d0) +! do ipol=1,2 +! mmn = mmn+zdotc (npwq, aux_nc(1,ipol),1,evcq_nc(1,ipol,n),1) + mmn = mmn + zdotc (npwq, aux_nc(1,1),1,evcq(1,n),1) & + + zdotc (npwq, aux_nc(1,2),1,evcq(npwx+1,n),1) +! end do + CALL mp_sum(mmn, intra_pool_comm) + Mkb(m,n) = mmn + Mkb(m,n) + ENDDO + ELSE + DO n=1,nbnd + IF (excluded_band(n)) CYCLE + mmn = zdotc (npwq, aux,1,evcq(1,n),1) + CALL mp_sum(mmn, intra_pool_comm) + Mkb(m,n) = mmn + Mkb(m,n) + ENDDO + ENDIF + ENDDO ! m + + ibnd_n = 0 + DO n=1,nbnd + IF (excluded_band(n)) CYCLE + ibnd_n = ibnd_n + 1 + ibnd_m = 0 + DO m=1,nbnd + IF (excluded_band(m)) CYCLE + ibnd_m = ibnd_m + 1 + IF (wan_mode=='standalone') THEN + IF (ionode) WRITE (iun_mmn,'(2f18.12)') Mkb(m,n) + ELSEIF (wan_mode=='library') THEN + m_mat(ibnd_m,ibnd_n,ib,ik)=Mkb(m,n) + ELSE + CALL errore('compute_mmn',' value of wan_mode not recognised',1) + ENDIF + ENDDO + ENDDO + + ENDDO !ib + ENDDO !ik + + IF (ionode .and. wan_mode=='standalone') CLOSE (iun_mmn) + + IF (gamma_only) DEALLOCATE(aux2) + DEALLOCATE (Mkb, phase) + IF (any_uspp) DEALLOCATE (dxk) + IF(noncolin) THEN + DEALLOCATE(aux_nc) + ELSE + DEALLOCATE(aux) + ENDIF + DEALLOCATE(evcq) + + IF(any_uspp) THEN + DEALLOCATE ( qb) + DEALLOCATE (qq_so) + CALL deallocate_bec_type (becp) + IF (gamma_only) THEN + DEALLOCATE (rbecp2) + else if (noncolin) then + deallocate (becp2_nc) + ELSE + DEALLOCATE (becp2) + ENDIF + ENDIF +! + WRITE(stdout,'(/)') + WRITE(stdout,*) ' MMN calculated' + + CALL stop_clock( 'compute_mmn' ) + + RETURN +END SUBROUTINE compute_mmn + +!----------------------------------------------------------------------- +SUBROUTINE compute_spin + !----------------------------------------------------------------------- + ! + USE io_global, ONLY : stdout, ionode + USE kinds, ONLY: DP + USE wvfct, ONLY : nbnd, npwx + USE control_flags, ONLY : gamma_only + USE wavefunctions, ONLY : evc, psic, psic_nc + USE fft_base, ONLY : dffts, dfftp + USE fft_interfaces, ONLY : fwfft, invfft + USE klist, ONLY : nkstot, xk, ngk, igk_k + USE io_files, ONLY : nwordwfc, iunwfc + USE gvect, ONLY : g, ngm, gstart + USE cell_base, ONLY : alat, at, bg + USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau + USE constants, ONLY : tpi + USE uspp, ONLY : nkb, vkb + USE uspp_param, ONLY : upf, nh, lmaxq + USE becmod, ONLY : bec_type, becp, calbec, & + allocate_bec_type, deallocate_bec_type + USE mp_pools, ONLY : intra_pool_comm + USE mp, ONLY : mp_sum + USE noncollin_module,ONLY : noncolin, npol + USE gvecw, ONLY : gcutw + USE wannier + ! begin change Lopez, Thonhauser, Souza + USE mp, ONLY : mp_barrier + USE scf, ONLY : vrs, vltot, v, kedtau + USE gvecs, ONLY : doublegrid + USE lsda_mod, ONLY : nspin + USE constants, ONLY : rytoev + + USE uspp_param, ONLY : upf, nh, nhm + USE uspp, ONLY: qq_nt, nhtol,nhtoj, indv + USE spin_orb, ONLY : fcoef + + IMPLICIT NONE + ! + INTEGER, EXTERNAL :: find_free_unit + ! + complex(DP), parameter :: cmplx_i=(0.0_DP,1.0_DP) + ! + INTEGER :: npw, mmn_tot, ik, ikp, ipol, ib, i, m, n + INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt + INTEGER :: ikevc, ikpevcq, s, counter + COMPLEX(DP) :: mmn, zdotc, phase1 + real(DP) :: arg, g_(3) + CHARACTER (len=9) :: cdate,ctime + CHARACTER (len=60) :: header + LOGICAL :: any_uspp + INTEGER :: nn,inn,loop,loop2 + LOGICAL :: nn_found + INTEGER :: istart,iend + COMPLEX(DP) :: sigma_x,sigma_y,sigma_z,cdum1,cdum2 + complex(DP), allocatable :: spn(:,:), spn_aug(:,:) + + integer :: np, is1, is2, kh, kkb + complex(dp) :: sigma_x_aug, sigma_y_aug, sigma_z_aug + COMPLEX(DP), ALLOCATABLE :: be_n(:,:), be_m(:,:) + + + any_uspp = any(upf(1:ntyp)%tvanp) + + if (any_uspp) then + CALL allocate_bec_type ( nkb, nbnd, becp ) + ALLOCATE(be_n(nhm,2)) + ALLOCATE(be_m(nhm,2)) + endif + + + if (write_spn) allocate(spn(3,(num_bands*(num_bands+1))/2)) + if (write_spn) allocate(spn_aug(3,(num_bands*(num_bands+1))/2)) + spn_aug = (0.0d0, 0.0d0) +!ivo +! not sure this is really needed + if((write_spn.or.write_uhu.or.write_uIu).and.wan_mode=='library')& + call errore('pw2wannier90',& + 'write_spn, write_uhu, and write_uIu not meant to work library mode',1) +!endivo + + IF(write_spn.and.noncolin) THEN + IF (ionode) then + iun_spn = find_free_unit() + CALL date_and_tim( cdate, ctime ) + header='Created on '//cdate//' at '//ctime + if(spn_formatted) then + OPEN (unit=iun_spn, file=trim(seedname)//".spn",form='formatted') + WRITE (iun_spn,*) header !ivo + WRITE (iun_spn,*) nbnd-nexband,iknum + else + OPEN (unit=iun_spn, file=trim(seedname)//".spn",form='unformatted') + WRITE (iun_spn) header !ivo + WRITE (iun_spn) nbnd-nexband,iknum + endif + ENDIF + ENDIF + ! + WRITE(stdout,'(a,i8)') ' iknum = ',iknum + + ind = 0 + DO ik=1,iknum + WRITE (stdout,'(i8)') ik + ikevc = ik + ikstart - 1 + CALL davcio (evc, 2*nwordwfc, iunwfc, ikevc, -1 ) + npw = ngk(ik) + ! + ! USPP + ! + IF(any_uspp) THEN + CALL init_us_2 (npw, igk_k(1,ik), xk(1,ik), vkb) + ! below we compute the product of beta functions with |psi> + CALL calbec (npw, vkb, evc, becp) + ENDIF + + + IF(write_spn.and.noncolin) THEN + counter=0 + DO m=1,nbnd + if(excluded_band(m)) cycle !ivo + DO n=1,m + if(excluded_band(n)) cycle !ivo + cdum1=zdotc(npw,evc(1,n),1,evc(npwx+1,m),1) + call mp_sum(cdum1,intra_pool_comm) + cdum2=zdotc(npw,evc(npwx+1,n),1,evc(1,m),1) + call mp_sum(cdum2,intra_pool_comm) + sigma_x=cdum1+cdum2 + sigma_y=cmplx_i*(cdum2-cdum1) + sigma_z=zdotc(npw,evc(1,n),1,evc(1,m),1)& + -zdotc(npw,evc(npwx+1,n),1,evc(npwx+1,m),1) + call mp_sum(sigma_z,intra_pool_comm) + counter=counter+1 + spn(1,counter)=sigma_x + spn(2,counter)=sigma_y + spn(3,counter)=sigma_z + + if (any_uspp) then + sigma_x_aug = (0.0d0, 0.0d0) + sigma_y_aug = (0.0d0, 0.0d0) + sigma_z_aug = (0.0d0, 0.0d0) + ijkb0 = 0 + + DO np = 1, ntyp + IF ( upf(np)%tvanp ) THEN + DO na = 1, nat + IF (ityp(na)==np) THEN + be_m = 0.d0 + be_n = 0.d0 + DO ih = 1, nh(np) + ikb = ijkb0 + ih + IF (upf(np)%has_so) THEN + DO kh = 1, nh(np) + IF ((nhtol(kh,np)==nhtol(ih,np)).and. & + (nhtoj(kh,np)==nhtoj(ih,np)).and. & + (indv(kh,np)==indv(ih,np))) THEN + kkb=ijkb0 + kh + DO is1=1,2 + DO is2=1,2 + be_n(ih,is1)=be_n(ih,is1)+ & + fcoef(ih,kh,is1,is2,np)* & + becp%nc(kkb,is2,n) + + be_m(ih,is1)=be_m(ih,is1)+ & + fcoef(ih,kh,is1,is2,np)* & + becp%nc(kkb,is2,m) + ENDDO + ENDDO + ENDIF + ENDDO + ELSE + DO is1=1,2 + be_n(ih, is1) = becp%nc(ikb, is1, n) + be_m(ih, is1) = becp%nc(ikb, is1, m) + ENDDO + ENDIF + ENDDO + DO ih = 1, nh(np) + DO jh = 1, nh(np) + sigma_x_aug = sigma_x_aug & + + qq_nt(ih,jh,np) * ( be_m(jh,2)*conjg(be_n(ih,1))+ be_m(jh,1)*conjg(be_n(ih,2)) ) + + sigma_y_aug = sigma_y_aug & + + qq_nt(ih,jh,np) * ( & + be_m(jh,1) * conjg(be_n(ih,2)) & + - be_m(jh,2) * conjg(be_n(ih,1)) & + ) * (0.0d0, 1.0d0) + + sigma_z_aug = sigma_z_aug & + + qq_nt(ih,jh,np) * ( be_m(jh,1)*conjg(be_n(ih,1)) - be_m(jh,2)*conjg(be_n(ih,2)) ) + ENDDO + ENDDO + ijkb0 = ijkb0 + nh(np) + ENDIF + ENDDO + ELSE + DO na = 1, nat + IF ( ityp(na) == np ) ijkb0 = ijkb0 + nh(np) + ENDDO + ENDIF + ENDDO + spn_aug(1, counter) = sigma_x_aug + spn_aug(2, counter) = sigma_y_aug + spn_aug(3, counter) = sigma_z_aug + endif + ENDDO + ENDDO + if(ionode) then ! root node for i/o + if(spn_formatted) then ! slow formatted way + counter=0 + do m=1,num_bands + do n=1,m + counter=counter+1 + do s=1,3 + write(iun_spn,'(2es26.16)') spn(s,counter) + spn_aug(s,counter) + enddo + enddo + enddo + else ! fast unformatted way + write(iun_spn) ((spn(s,m) + spn_aug(s,m),s=1,3),m=1,((num_bands*(num_bands+1))/2)) + endif + endif ! end of root activity + + + ENDIF + + end DO + + IF (ionode .and. write_spn .and. noncolin) CLOSE (iun_spn) + + if(write_spn.and.noncolin) deallocate(spn, spn_aug) + if (any_uspp) then + deallocate(be_n, be_m) + call deallocate_bec_type(becp) + endif + + WRITE(stdout,*) + WRITE(stdout,*) ' SPIN calculated' + + RETURN +END SUBROUTINE compute_spin + +!----------------------------------------------------------------------- +SUBROUTINE compute_orb + !----------------------------------------------------------------------- + ! + USE io_global, ONLY : stdout, ionode + USE kinds, ONLY: DP + USE wvfct, ONLY : nbnd, npwx, current_k + USE control_flags, ONLY : gamma_only + USE wavefunctions, ONLY : evc, psic, psic_nc + USE fft_base, ONLY : dffts, dfftp + USE fft_interfaces, ONLY : fwfft, invfft + USE klist, ONLY : nkstot, xk, ngk, igk_k + USE io_files, ONLY : nwordwfc, iunwfc + USE gvect, ONLY : g, ngm, gstart + USE cell_base, ONLY : tpiba2, alat, at, bg + USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau + USE constants, ONLY : tpi + USE uspp, ONLY : nkb, vkb + USE uspp_param, ONLY : upf, nh, lmaxq + USE becmod, ONLY : bec_type, becp, calbec, & + allocate_bec_type, deallocate_bec_type + USE mp_pools, ONLY : intra_pool_comm + USE mp, ONLY : mp_sum + USE noncollin_module,ONLY : noncolin, npol + USE gvecw, ONLY : gcutw + USE wannier + ! begin change Lopez, Thonhauser, Souza + USE mp, ONLY : mp_barrier + USE scf, ONLY : vrs, vltot, v, kedtau + USE gvecs, ONLY : doublegrid + USE lsda_mod, ONLY : nspin + USE constants, ONLY : rytoev + + IMPLICIT NONE + ! + INTEGER, EXTERNAL :: find_free_unit + ! + complex(DP), parameter :: cmplx_i=(0.0_DP,1.0_DP) + ! + INTEGER :: mmn_tot, ik, ikp, ipol, npw, i, m, n + INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt + INTEGER :: ikevc, ikpevcq, s, counter + COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), & + becp2(:,:), Mkb(:,:), aux_nc(:,:) + real(DP), ALLOCATABLE :: rbecp2(:,:) + COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:) + real(DP), ALLOCATABLE :: qg(:), ylm(:,:) + COMPLEX(DP) :: mmn, zdotc, phase1 + real(DP) :: arg, g_(3) + CHARACTER (len=9) :: cdate,ctime + CHARACTER (len=60) :: header + LOGICAL :: any_uspp + INTEGER :: nn,inn,loop,loop2 + LOGICAL :: nn_found + INTEGER :: istart,iend + ! begin change Lopez, Thonhauser, Souza + COMPLEX(DP) :: sigma_x,sigma_y,sigma_z,cdum1,cdum2 + integer :: npw_b1, npw_b2, i_b1, i_b2, ikp_b1, ikp_b2 +! integer, allocatable :: igk_b1(:), igk_b2(:) + complex(DP), allocatable :: evc_b1(:,:),evc_b2(:,:),evc_aux(:,:),H_evc(:,:) + complex(DP), allocatable :: uHu(:,:),uIu(:,:) + ! end change Lopez, Thonhauser, Souza + INTEGER :: ibnd_n, ibnd_m + + any_uspp = any(upf(1:ntyp)%tvanp) + + IF(gamma_only) CALL errore('pw2wannier90',& + 'write_uHu and write_uIu not yet implemented for gamma_only case',1) !ivo + IF(any_uspp) CALL errore('pw2wannier90',& + 'write_uHu and write_uIu not yet implemented with USP',1) !ivo + + ALLOCATE( phase(dffts%nnr) ) + ALLOCATE( evcq(npol*npwx,nbnd) ) + + IF(noncolin) THEN + ALLOCATE( aux_nc(npwx,npol) ) + ELSE + ALLOCATE( aux(npwx) ) + ENDIF + +! IF (gamma_only) ALLOCATE(aux2(npwx)) + + IF (wan_mode=='library') ALLOCATE(m_mat(num_bands,num_bands,nnb,iknum)) + + if (write_uHu) allocate(uhu(num_bands,num_bands)) + if (write_uIu) allocate(uIu(num_bands,num_bands)) + + +!ivo +! not sure this is really needed + if((write_uhu.or.write_uIu).and.wan_mode=='library')& + call errore('pw2wannier90',& + 'write_uhu, and write_uIu not meant to work library mode',1) +!endivo + + + ! + ! + ! begin change Lopez, Thonhauser, Souza + ! + !==================================================================== + ! + ! The following code was inserted by Timo Thonhauser, Ivo Souza, and + ! Graham Lopez in order to calculate the matrix elements + ! necessary for the Wannier interpolation + ! of the orbital magnetization + ! + !==================================================================== + ! + ! + ! + if(write_uHu.or.write_uIu) then !ivo + ! + ! + ! +! allocate(igk_b1(npwx),igk_b2(npwx),evc_b1(npol*npwx,nbnd),& + allocate(evc_b1(npol*npwx,nbnd),& + evc_b2(npol*npwx,nbnd),& + evc_aux(npol*npwx,nbnd)) + ! + if(write_uHu) then + allocate(H_evc(npol*npwx,nbnd)) + write(stdout,*) + write(stdout,*) ' -----------------' + write(stdout,*) ' *** Compute uHu ' + write(stdout,*) ' -----------------' + write(stdout,*) + iun_uhu = find_free_unit() + if (ionode) then + CALL date_and_tim( cdate, ctime ) + header='Created on '//cdate//' at '//ctime + if(uHu_formatted) then + open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='FORMATTED') + write (iun_uhu,*) header + write (iun_uhu,*) nbnd-nexband, iknum, nnb + else + open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='UNFORMATTED') + write (iun_uhu) header + write (iun_uhu) nbnd-nexband, iknum, nnb + endif + endif + endif + if(write_uIu) then + write(stdout,*) + write(stdout,*) ' -----------------' + write(stdout,*) ' *** Compute uIu ' + write(stdout,*) ' -----------------' + write(stdout,*) + iun_uIu = find_free_unit() + if (ionode) then + CALL date_and_tim( cdate, ctime ) + header='Created on '//cdate//' at '//ctime + if(uIu_formatted) then + open (unit=iun_uIu, file=TRIM(seedname)//".uIu",form='FORMATTED') + write (iun_uIu,*) header + write (iun_uIu,*) nbnd-nexband, iknum, nnb + else + open (unit=iun_uIu, file=TRIM(seedname)//".uIu",form='UNFORMATTED') + write (iun_uIu) header + write (iun_uIu) nbnd-nexband, iknum, nnb + endif + endif + endif + + CALL set_vrs(vrs,vltot,v%of_r,kedtau,v%kin_r,dfftp%nnr,nspin,doublegrid) + call allocate_bec_type ( nkb, nbnd, becp ) +! ALLOCATE( workg(npwx) ) + + write(stdout,'(a,i8)') ' iknum = ',iknum + do ik = 1, iknum ! loop over k points + ! + write (stdout,'(i8)') ik + ! + npw = ngk(ik) + ! sort the wfc at k and set up stuff for h_psi + current_k=ik + CALL init_us_2(npw,igk_k(1,ik),xk(1,ik),vkb) + ! + ! compute " H | u_n,k+b2 > " + ! + do i_b2 = 1, nnb ! nnb = # of nearest neighbors + ! + ! read wfc at k+b2 + ikp_b2 = kpb(ik,i_b2) ! for kpoint 'ik', index of neighbor 'i_b2' + ! +! call davcio (evc_b2, 2*nwordwfc, iunwfc, ikp_b2, -1 ) !ivo + call davcio (evc_b2, 2*nwordwfc, iunwfc, ikp_b2+ikstart-1, -1 ) !ivo +! call gk_sort (xk(1,ikp_b2), ngm, g, gcutw, npw_b2, igk_b2, workg) +! ivo; igkq -> igk_k(:,ikp_b2), npw_b2 -> ngk(ikp_b2), replaced by PG + npw_b2=ngk(ikp_b2) + ! + ! compute the phase + IF (.not.zerophase(ik,i_b2)) THEN + phase(:) = ( 0.0D0, 0.0D0 ) + if (ig_(ik,i_b2)>0) phase( dffts%nl(ig_(ik,i_b2)) ) = ( 1.0D0, 0.0D0 ) + call invfft('Wave', phase, dffts) + ENDIF + ! + ! loop on bands + evc_aux = ( 0.0D0, 0.0D0 ) + do n = 1, nbnd + !ivo replaced dummy m --> n everywhere on this do loop, + ! for consistency w/ band indices in comments + if (excluded_band(n)) cycle + if(noncolin) then + psic_nc = ( 0.0D0, 0.0D0 ) !ivo + do ipol = 1, 2 +! psic_nc = ( 0.0D0, 0.0D0 ) !ivo + istart=(ipol-1)*npwx+1 + iend=istart+npw_b2-1 !ivo npw_b1 --> npw_b2 + psic_nc(dffts%nl (igk_k(1:npw_b2,ikp_b2) ),ipol ) = & + evc_b2(istart:iend, n) + IF (.not.zerophase(ik,i_b2)) THEN + ! ivo igk_b1, npw_b1 --> igk_b2, npw_b2 + ! multiply by phase in real space - '1' unless neighbor is in a bordering BZ + call invfft ('Wave', psic_nc(:,ipol), dffts) + psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) + call fwfft ('Wave', psic_nc(:,ipol), dffts) + ENDIF + ! save the result + iend=istart+npw-1 + evc_aux(istart:iend,n) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) + end do + else ! this is modeled after the pre-existing code at 1162 + psic = ( 0.0D0, 0.0D0 ) + ! Graham, changed npw --> npw_b2 on RHS. Do you agree?! + psic(dffts%nl (igk_k(1:npw_b2,ikp_b2) ) ) = evc_b2(1:npw_b2, n) + IF (.not.zerophase(ik,i_b2)) THEN + call invfft ('Wave', psic, dffts) + psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) + call fwfft ('Wave', psic, dffts) + ENDIF + evc_aux(1:npw,n) = psic(dffts%nl (igk_k(1:npw,ik) ) ) + end if + end do !n + + if(write_uHu) then !ivo + ! + ! calculate the kinetic energy at ik, used in h_psi + ! + CALL g2_kin (ik) + ! + CALL h_psi(npwx, npw, nbnd, evc_aux, H_evc) + ! + endif + ! + ! compute " < u_m,k+b1 | " + ! + do i_b1 = 1, nnb + ! + ! read wfc at k+b1 !ivo replaced k+b2 --> k+b1 + ikp_b1 = kpb(ik,i_b1) +! call davcio (evc_b1, 2*nwordwfc, iunwfc, ikp_b1, -1 ) !ivo + call davcio (evc_b1, 2*nwordwfc, iunwfc, ikp_b1+ikstart-1, -1 ) !ivo + +! call gk_sort (xk(1,ikp_b1), ngm, g, gcutw, npw_b2, igk_b2, workg) !ivo +! call gk_sort (xk(1,ikp_b1), ngm, g, gcutw, npw_b1, igk_b1, workg) !ivo + npw_b1=ngk(ikp_b1) + ! + ! compute the phase + IF (.not.zerophase(ik,i_b1)) THEN + phase(:) = ( 0.0D0, 0.0D0 ) + if (ig_(ik,i_b1)>0) phase( dffts%nl(ig_(ik,i_b1)) ) = ( 1.0D0, 0.0D0 ) + !call cft3s (phase, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, +2) + call invfft('Wave', phase, dffts) + ENDIF + ! + ! loop on bands + ibnd_m = 0 + do m = 1, nbnd + if (excluded_band(m)) cycle + ibnd_m = ibnd_m + 1 + if(noncolin) then + aux_nc = ( 0.0D0, 0.0D0 ) + psic_nc = ( 0.0D0, 0.0D0 ) !ivo + do ipol = 1, 2 +! psic_nc = ( 0.0D0, 0.0D0 ) !ivo + istart=(ipol-1)*npwx+1 + iend=istart+npw_b1-1 !ivo npw_b2 --> npw_b1 + psic_nc(dffts%nl (igk_k(1:npw_b1,ikp_b1) ),ipol ) = evc_b1(istart:iend, m) !ivo igk_b2,npw_b2 --> igk_b1,npw_b1 + IF (.not.zerophase(ik,i_b1)) THEN + ! multiply by phase in real space - '1' unless neighbor is in a different BZ + call invfft ('Wave', psic_nc(:,ipol), dffts) + !psic_nc(1:nrxxs,ipol) = psic_nc(1:nrxxs,ipol) * conjg(phase(1:nrxxs)) + psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) + call fwfft ('Wave', psic_nc(:,ipol), dffts) + ENDIF + ! save the result + aux_nc(1:npw,ipol) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) + end do + else ! this is modeled after the pre-existing code at 1162 + aux = ( 0.0D0 ) + psic = ( 0.0D0, 0.0D0 ) + ! Graham, changed npw --> npw_b1 on RHS. Do you agree?! +! psic(dffts%nl (igk_b1(1:npw_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 + psic(dffts%nl (igk_k(1:npw_b1,ikp_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 + IF (.not.zerophase(ik,i_b1)) THEN + call invfft ('Wave', psic, dffts) + !psic(1:nrxxs) = psic(1:nrxxs) * conjg(phase(1:nrxxs)) + psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) + call fwfft ('Wave', psic, dffts) + ENDIF + aux(1:npw) = psic(dffts%nl (igk_k(1:npw,ik) ) ) + end if + + ! + ! + if(write_uHu) then !ivo + ibnd_n = 0 + do n = 1, nbnd ! loop over bands of already computed ket + if (excluded_band(n)) cycle + ibnd_n = ibnd_n + 1 + if(noncolin) then + mmn = zdotc (npw, aux_nc(1,1),1,H_evc(1,n),1) + & + zdotc (npw, aux_nc(1,2),1,H_evc(1+npwx,n),1) + else + mmn = zdotc (npw, aux,1,H_evc(1,n),1) + end if + mmn = mmn * rytoev ! because wannier90 works in eV + call mp_sum(mmn, intra_pool_comm) +! if (ionode) write (iun_uhu) mmn + uHu(ibnd_n,ibnd_m)=mmn + ! + end do !n + endif + if(write_uIu) then !ivo + ibnd_n = 0 + do n = 1, nbnd ! loop over bands of already computed ket + if (excluded_band(n)) cycle + ibnd_n = ibnd_n + 1 + if(noncolin) then + mmn = zdotc (npw, aux_nc(1,1),1,evc_aux(1,n),1) + & + zdotc (npw, aux_nc(1,2),1,evc_aux(1+npwx,n),1) + else + mmn = zdotc (npw, aux,1,evc_aux(1,n),1) + end if + call mp_sum(mmn, intra_pool_comm) +! if (ionode) write (iun_uIu) mmn + uIu(ibnd_n,ibnd_m)=mmn + ! + end do !n + endif + ! + end do ! m = 1, nbnd + if (ionode) then ! write the files out to disk + if(write_uhu) then + if(uHu_formatted) then ! slow bulky way for transferable files + do n=1,num_bands + do m=1,num_bands + write(iun_uHu,'(2ES20.10)') uHu(m,n) + enddo + enddo + else ! the fast way + write(iun_uHu) ((uHu(n,m),n=1,num_bands),m=1,num_bands) + endif + endif + if(write_uiu) then + if(uIu_formatted) then ! slow bulky way for transferable files + do n=1,num_bands + do m=1,num_bands + write(iun_uIu,'(2ES20.10)') uIu(m,n) + enddo + enddo + else ! the fast way + write(iun_uIu) ((uIu(n,m),n=1,num_bands),m=1,num_bands) + endif + endif + endif ! end of io + end do ! i_b1 + end do ! i_b2 + end do ! ik + ! + deallocate(evc_b1,evc_b2,evc_aux) + if(write_uHu) then + deallocate(H_evc) + deallocate(uHu) + end if + if(write_uIu) deallocate(uIu) + if (ionode.and.write_uHu) close (iun_uhu) !ivo + if (ionode.and.write_uIu) close (iun_uIu) !ivo + ! + else + if(.not.write_uHu) then + write(stdout,*) + write(stdout,*) ' -------------------------------' + write(stdout,*) ' *** uHu matrix is not computed ' + write(stdout,*) ' -------------------------------' + write(stdout,*) + endif + if(.not.write_uIu) then + write(stdout,*) + write(stdout,*) ' -------------------------------' + write(stdout,*) ' *** uIu matrix is not computed ' + write(stdout,*) ' -------------------------------' + write(stdout,*) + endif + end if + ! + ! + ! + ! + ! + ! + !==================================================================== + ! + ! END_m_orbit + ! + !==================================================================== + ! + ! end change Lopez, Thonhauser, Souza + ! + ! + ! + +! IF (gamma_only) DEALLOCATE(aux2) + DEALLOCATE (phase) + IF(noncolin) THEN + DEALLOCATE(aux_nc) + ELSE + DEALLOCATE(aux) + ENDIF + DEALLOCATE(evcq) + +! IF(any_uspp) THEN +! DEALLOCATE ( qb) +! CALL deallocate_bec_type (becp) +! IF (gamma_only) THEN +! DEALLOCATE (rbecp2) +! ELSE +! DEALLOCATE (becp2) +! ENDIF +! ENDIF + CALL deallocate_bec_type (becp) +! + WRITE(stdout,*) + if(write_uHu) WRITE(stdout,*) ' uHu calculated' + if(write_uIu) WRITE(stdout,*) ' uIu calculated' + + RETURN +END SUBROUTINE compute_orb +! +!----------------------------------------------------------------------- +SUBROUTINE compute_amn + !----------------------------------------------------------------------- + ! + USE io_global, ONLY : stdout, ionode + USE kinds, ONLY : DP + USE klist, ONLY : nkstot, xk, ngk, igk_k + USE wvfct, ONLY : nbnd, npwx + USE control_flags, ONLY : gamma_only + USE wavefunctions, ONLY : evc + USE io_files, ONLY : nwordwfc, iunwfc + USE gvect, ONLY : g, ngm, gstart + USE uspp, ONLY : nkb, vkb + USE becmod, ONLY : bec_type, becp, calbec, & + allocate_bec_type, deallocate_bec_type + USE wannier + USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau + USE uspp_param, ONLY : upf + USE mp_pools, ONLY : intra_pool_comm + USE mp, ONLY : mp_sum + USE noncollin_module,ONLY : noncolin, npol + USE gvecw, ONLY : gcutw + USE constants, ONLY : eps6 + + IMPLICIT NONE + ! + INTEGER, EXTERNAL :: find_free_unit + ! + COMPLEX(DP) :: amn, zdotc,amn_tmp,fac(2) + real(DP):: ddot + COMPLEX(DP), ALLOCATABLE :: sgf(:,:) + INTEGER :: ik, npw, ibnd, ibnd1, iw,i, ikevc, nt, ipol + CHARACTER (len=9) :: cdate,ctime + CHARACTER (len=60) :: header + LOGICAL :: any_uspp, opnd, exst,spin_z_pos, spin_z_neg + INTEGER :: istart + + !nocolin: we have half as many projections g(r) defined as wannier + ! functions. We project onto (1,0) (ie up spin) and then onto + ! (0,1) to obtain num_wann projections. jry + + + !call read_gf_definition.....> this is done at the beging + + CALL start_clock( 'compute_amn' ) + + any_uspp =any (upf(1:ntyp)%tvanp) + + IF (wan_mode=='library') ALLOCATE(a_mat(num_bands,n_wannier,iknum)) + + IF (wan_mode=='standalone') THEN + iun_amn = find_free_unit() + IF (ionode) OPEN (unit=iun_amn, file=trim(seedname)//".amn",form='formatted') + ENDIF + + WRITE(stdout,'(a,i8)') ' AMN: iknum = ',iknum + ! + IF (wan_mode=='standalone') THEN + CALL date_and_tim( cdate, ctime ) + header='Created on '//cdate//' at '//ctime + IF (ionode) THEN + WRITE (iun_amn,*) header + WRITE (iun_amn,*) nbnd-nexband, iknum, n_wannier + !WRITE (iun_amn,*) nbnd-nexband, iknum, n_proj + ENDIF + ENDIF + ! + ALLOCATE( sgf(npwx,n_proj)) + ALLOCATE( gf_spinor(2*npwx,n_proj)) + ALLOCATE( sgf_spinor(2*npwx,n_proj)) + ! + IF (any_uspp) THEN + CALL allocate_bec_type ( nkb, n_wannier, becp) + ENDIF + ! + + DO ik=1,iknum + WRITE (stdout,'(i8)',advance='no') ik + IF( MOD(ik,10) == 0 ) WRITE (stdout,*) + FLUSH(stdout) + ikevc = ik + ikstart - 1 +! if(noncolin) then +! call davcio (evc_nc, 2*nwordwfc, iunwfc, ikevc, -1 ) +! else + CALL davcio (evc, 2*nwordwfc, iunwfc, ikevc, -1 ) +! end if + npw = ngk(ik) + CALL generate_guiding_functions(ik) ! they are called gf(npw,n_proj) + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + if(noncolin) then + sgf_spinor = (0.d0,0.d0) + call orient_gf_spinor(npw) + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! + ! USPP + ! + IF(any_uspp) THEN + CALL init_us_2 (npw, igk_k(1,ik), xk (1, ik), vkb) + ! below we compute the product of beta functions with trial func. + IF (gamma_only) THEN + CALL calbec ( npw, vkb, gf, becp, n_proj ) + ELSE if (noncolin) then + CALL calbec ( npw, vkb, gf_spinor, becp, n_proj ) + else + CALL calbec ( npw, vkb, gf, becp, n_proj ) + ENDIF + ! and we use it for the product S|trial_func> + if (noncolin) then + CALL s_psi (npwx, npw, n_proj, gf_spinor, sgf_spinor) + else + CALL s_psi (npwx, npw, n_proj, gf, sgf) + endif + + ELSE + !if (noncolin) then + ! sgf_spinor(:,:) = gf_spinor + !else + sgf(:,:) = gf(:,:) + !endif + ENDIF + ! + noncolin_case : & + IF(noncolin) THEN + old_spinor_proj_case : & + IF(old_spinor_proj) THEN + ! we do the projection as g(r)*a(r) and g(r)*b(r) + DO ipol=1,npol + istart = (ipol-1)*npwx + 1 + DO iw = 1,n_proj + ibnd1 = 0 + DO ibnd = 1,nbnd + IF (excluded_band(ibnd)) CYCLE + amn=(0.0_dp,0.0_dp) + ! amn = zdotc(npw,evc_nc(1,ipol,ibnd),1,sgf(1,iw),1) + if (any_uspp) then + amn = zdotc(npw, evc(0,ibnd), 1, sgf_spinor(1, iw + (ipol-1)*n_proj), 1) + amn = amn + zdotc(npw, evc(npwx+1,ibnd), 1, sgf_spinor(npwx+1, iw + (ipol-1)*n_proj), 1) + else + amn = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1) + endif + CALL mp_sum(amn, intra_pool_comm) + ibnd1=ibnd1+1 + IF (wan_mode=='standalone') THEN + IF (ionode) WRITE(iun_amn,'(3i5,2f18.12)') ibnd1, iw+n_proj*(ipol-1), ik, amn + ELSEIF (wan_mode=='library') THEN + a_mat(ibnd1,iw+n_proj*(ipol-1),ik) = amn + ELSE + CALL errore('compute_amn',' value of wan_mode not recognised',1) + ENDIF + ENDDO + ENDDO + ENDDO + ELSE old_spinor_proj_case + DO iw = 1,n_proj + spin_z_pos=.false.;spin_z_neg=.false. + ! detect if spin quantisation axis is along z + if((abs(spin_qaxis(1,iw)-0.0d0) nsp, tau + USE uspp_param, ONLY : upf + + IMPLICIT NONE + + INTEGER, EXTERNAL :: find_free_unit + COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & + qr_tau(:), cwork(:), cwork2(:), Umat(:,:), VTmat(:,:), Amat(:,:) ! vv: complex arrays for the SVD factorization + COMPLEX(DP), ALLOCATABLE :: phase_g(:,:) ! jml + REAL(DP), ALLOCATABLE :: focc(:), rwork(:), rwork2(:), singval(:), rpos(:,:), cpos(:,:) ! vv: Real array for the QR factorization and SVD + INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization + COMPLEX(DP) :: tmp_cwork(2) + COMPLEX(DP) :: nowfc_tmp ! jml + REAL(DP):: ddot, sumk, norm_psi, f_gamma, tpi_r_dot_g + INTEGER :: ik, npw, ibnd, iw, ikevc, nrtot, ipt, info, lcwork, locibnd, & + jpt,kpt,lpt, ib, istart, gamma_idx, minmn, minmn2, maxmn2, numbands, nbtot, & + ig, ig_local ! jml + CHARACTER (len=9) :: cdate,ctime + CHARACTER (len=60) :: header + LOGICAL :: any_uspp, found_gamma + +#if defined(__MPI) + INTEGER :: nxxs + COMPLEX(DP),ALLOCATABLE :: psic_all(:) + nxxs = dffts%nr1x * dffts%nr2x * dffts%nr3x + ALLOCATE(psic_all(nxxs) ) +#endif + + ! vv: Write info about SCDM in output + IF (TRIM(scdm_entanglement) == 'isolated') THEN + WRITE(stdout,'(1x,a,a/)') 'Case : ',trim(scdm_entanglement) + ELSEIF (TRIM(scdm_entanglement) == 'erfc' .OR. & + TRIM(scdm_entanglement) == 'gaussian') THEN + WRITE(stdout,'(1x,a,a)') 'Case : ',trim(scdm_entanglement) + WRITE(stdout,'(1x,a,f10.3,a/,1x,a,f10.3,a/)') 'mu = ', scdm_mu, ' eV', 'sigma =', scdm_sigma, ' eV' + ENDIF + + CALL start_clock( 'compute_amn' ) + + any_uspp =any (upf(1:ntyp)%tvanp) + + ! vv: Error for using SCDM with Ultrasoft pseudopotentials + !IF (any_uspp) THEN + ! call errore('pw2wannier90','The SCDM method does not work with Ultrasoft pseudopotential yet.',1) + !ENDIF + + ! vv: Error for using SCDM with gamma_only + IF (gamma_only) THEN + call errore('pw2wannier90','The SCDM method does not work with gamma_only calculations.',1) + ENDIF + ! vv: Allocate all the variables for the SCDM method: + ! 1)For the QR decomposition + ! 2)For the unk's on the real grid + ! 3)For the SVD + IF(TRIM(scdm_entanglement) == 'isolated') THEN + numbands=n_wannier + nbtot=n_wannier + nexband + ELSE + numbands=nbnd-nexband + nbtot=nbnd + ENDIF + nrtot = dffts%nr1*dffts%nr2*dffts%nr3 + info = 0 + minmn = MIN(numbands,nrtot) + ALLOCATE(qr_tau(2*minmn)) + ALLOCATE(piv(nrtot)) + piv(:) = 0 + ALLOCATE(rwork(2*nrtot)) + rwork(:) = 0.0_DP + + ALLOCATE(kpt_latt(3,iknum)) + ALLOCATE(nowfc1(n_wannier,numbands)) + ALLOCATE(nowfc(n_wannier,numbands)) + ALLOCATE(psi_gamma(nrtot,numbands)) + ALLOCATE(focc(numbands)) + minmn2 = MIN(numbands,n_wannier) + maxmn2 = MAX(numbands,n_wannier) + ALLOCATE(rwork2(5*minmn2)) + + ALLOCATE(rpos(nrtot,3)) + ALLOCATE(cpos(n_wannier,3)) + ALLOCATE(phase(n_wannier)) + ALLOCATE(singval(n_wannier)) + ALLOCATE(Umat(numbands,n_wannier)) + ALLOCATE(VTmat(n_wannier,n_wannier)) + ALLOCATE(Amat(numbands,n_wannier)) + + IF (wan_mode=='library') ALLOCATE(a_mat(num_bands,n_wannier,iknum)) + + IF (wan_mode=='standalone') THEN + iun_amn = find_free_unit() + IF (ionode) OPEN (unit=iun_amn, file=trim(seedname)//".amn",form='formatted') + ENDIF + + WRITE(stdout,'(a,i8)') ' AMN: iknum = ',iknum + ! + IF (wan_mode=='standalone') THEN + CALL date_and_tim( cdate, ctime ) + header='Created on '//cdate//' at '//ctime//' with SCDM ' + IF (ionode) THEN + WRITE (iun_amn,*) header + WRITE (iun_amn,'(3i8,xxx,2f10.6)') numbands, iknum, n_wannier, scdm_mu, scdm_sigma + ENDIF + ENDIF + + !vv: Find Gamma-point index in the list of k-vectors + ik = 0 + gamma_idx = 1 + sumk = -1.0_DP + found_gamma = .false. + kpt_latt(:,1:iknum)=xk(:,1:iknum) + CALL cryst_to_cart(iknum,kpt_latt,at,-1) + DO WHILE(sumk/=0.0_DP .and. ik < iknum) + ik = ik + 1 + sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2) + IF (sumk==0.0_DP) THEN + found_gamma = .true. + gamma_idx = ik + ENDIF + END DO + IF (.not. found_gamma) call errore('compute_amn','No Gamma point found.',1) + + f_gamma = 0.0_DP + ik = gamma_idx + locibnd = 0 + CALL davcio (evc, 2*nwordwfc, iunwfc, ik, -1 ) + DO ibnd=1,nbtot + IF(excluded_band(ibnd)) CYCLE + locibnd = locibnd + 1 + ! check locibnd <= numbands + IF (locibnd > numbands) call errore('compute_amn','Something wrong with the number of bands. Check exclude_bands.') + IF(TRIM(scdm_entanglement) == 'isolated') THEN + f_gamma = 1.0_DP + ELSEIF (TRIM(scdm_entanglement) == 'erfc') THEN + f_gamma = 0.5_DP*ERFC((et(ibnd,ik)*rytoev - scdm_mu)/scdm_sigma) + ELSEIF (TRIM(scdm_entanglement) == 'gaussian') THEN + f_gamma = EXP(-1.0_DP*((et(ibnd,ik)*rytoev - scdm_mu)**2)/(scdm_sigma**2)) + ELSE + call errore('compute_amn','scdm_entanglement value not recognized.',1) + END IF + npw = ngk(ik) + ! vv: Compute unk's on a real grid (the fft grid) + psic(:) = (0.D0,0.D0) + psic(dffts%nl (igk_k (1:npw,ik) ) ) = evc (1:npw,ibnd) + CALL invfft ('Wave', psic, dffts) +#if defined(__MPI) + CALL gather_grid(dffts,psic,psic_all) + ! vv: Gamma only + ! vv: Build Psi_k = Unk * focc + norm_psi = sqrt(real(sum(psic_all(1:nrtot)*conjg(psic_all(1:nrtot))),kind=DP)) + psic_all(1:nrtot) = psic_all(1:nrtot)/ norm_psi + psi_gamma(1:nrtot,locibnd) = psic_all(1:nrtot) + psi_gamma(1:nrtot,locibnd) = psi_gamma(1:nrtot,locibnd) * f_gamma +#else + norm_psi = sqrt(real(sum(psic(1:nrtot)*conjg(psic(1:nrtot))),kind=DP)) + psic(1:nrtot) = psic(1:nrtot)/ norm_psi + psi_gamma(1:nrtot,locibnd) = psic(1:nrtot) + psi_gamma(1:nrtot,locibnd) = psi_gamma(1:nrtot,locibnd) * f_gamma +#endif + ENDDO + + ! vv: Perform QR factorization with pivoting on Psi_Gamma + ! vv: Preliminary call to define optimal values for lwork and cwork size + CALL ZGEQP3(numbands,nrtot,TRANSPOSE(CONJG(psi_gamma)),numbands,piv,qr_tau,tmp_cwork,-1,rwork,info) + IF(info/=0) call errore('compute_amn','Error in computing the QR factorization',1) + lcwork = AINT(REAL(tmp_cwork(1))) + tmp_cwork(:) = (0.0_DP,0.0_DP) + piv(:) = 0 + rwork(:) = 0.0_DP + ALLOCATE(cwork(lcwork)) + cwork(:) = (0.0_DP,0.0_DP) +#if defined(__MPI) + IF(ionode) THEN + CALL ZGEQP3(numbands,nrtot,TRANSPOSE(CONJG(psi_gamma)),numbands,piv,qr_tau,cwork,lcwork,rwork,info) + IF(info/=0) call errore('compute_amn','Error in computing the QR factorization',1) + ENDIF + CALL mp_bcast(piv,ionode_id,world_comm) +#else + ! vv: Perform QR factorization with pivoting on Psi_Gamma + CALL ZGEQP3(numbands,nrtot,TRANSPOSE(CONJG(psi_gamma)),numbands,piv,qr_tau,cwork,lcwork,rwork,info) + IF(info/=0) call errore('compute_amn','Error in computing the QR factorization',1) +#endif + DEALLOCATE(cwork) + tmp_cwork(:) = (0.0_DP,0.0_DP) + + ! vv: Compute the points + lpt = 0 + rpos(:,:) = 0.0_DP + cpos(:,:) = 0.0_DP + DO kpt = 0,dffts%nr3-1 + DO jpt = 0,dffts%nr2-1 + DO ipt = 0,dffts%nr1-1 + lpt = lpt + 1 + rpos(lpt,1) = REAL(ipt, DP) / REAL(dffts%nr1, DP) + rpos(lpt,2) = REAL(jpt, DP) / REAL(dffts%nr2, DP) + rpos(lpt,3) = REAL(kpt, DP) / REAL(dffts%nr3, DP) + ENDDO + ENDDO + ENDDO + DO iw=1,n_wannier + cpos(iw,:) = rpos(piv(iw),:) + cpos(iw,:) = cpos(iw,:) - ANINT(cpos(iw,:)) + ENDDO + + DO ik=1,iknum + WRITE (stdout,'(i8)',advance='no') ik + IF( MOD(ik,10) == 0 ) WRITE (stdout,*) + FLUSH(stdout) + ikevc = ik + ikstart - 1 + + ! vv: SCDM method for generating the Amn matrix + ! jml: calculate of psi_nk at pivot points using slow FT + ! This is faster than using invfft because the number of pivot + ! points is much smaller than the number of FFT grid points. + phase(:) = (0.0_DP,0.0_DP) + nowfc1(:,:) = (0.0_DP,0.0_DP) + nowfc(:,:) = (0.0_DP,0.0_DP) + Umat(:,:) = (0.0_DP,0.0_DP) + VTmat(:,:) = (0.0_DP,0.0_DP) + Amat(:,:) = (0.0_DP,0.0_DP) + singval(:) = 0.0_DP + rwork2(:) = 0.0_DP + + ! jml: calculate phase factors before the loop over bands + npw = ngk(ik) + ALLOCATE(phase_g(npw, n_wannier)) + DO iw = 1, n_wannier + phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& + &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) + + DO ig_local = 1, npw + ig = igk_k(ig_local,ik) + tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & + & + cpos(iw,2) * REAL(mill(2,ig), DP) & + & + cpos(iw,3) * REAL(mill(3,ig), DP) ) + phase_g(ig_local, iw) = cmplx(COS(tpi_r_dot_g), SIN(tpi_r_dot_g), kind=DP) + END DO + END DO + + locibnd = 0 + CALL davcio (evc, 2*nwordwfc, iunwfc, ikevc, -1 ) + ! vv: Generate the occupation numbers matrix according to scdm_entanglement + DO ibnd=1,nbtot + IF (excluded_band(ibnd)) CYCLE + locibnd = locibnd + 1 + ! vv: Define the occupation numbers matrix according to scdm_entanglement + IF(TRIM(scdm_entanglement) == 'isolated') THEN + focc(locibnd) = 1.0_DP + ELSEIF (TRIM(scdm_entanglement) == 'erfc') THEN + focc(locibnd) = 0.5_DP*ERFC((et(ibnd,ik)*rytoev - scdm_mu)/scdm_sigma) + ELSEIF (TRIM(scdm_entanglement) == 'gaussian') THEN + focc(locibnd) = EXP(-1.0_DP*((et(ibnd,ik)*rytoev - scdm_mu)**2)/(scdm_sigma**2)) + ELSE + call errore('compute_amn','scdm_entanglement value not recognized.',1) + END IF + + norm_psi = REAL(SUM( evc(1:npw, ibnd) * CONJG(evc(1:npw, ibnd)) )) + CALL mp_sum(norm_psi, intra_pool_comm) + norm_psi = SQRT(norm_psi) + + ! jml: nowfc = sum_G (psi(G) * exp(i*G*r)) * focc * phase(iw) / norm_psi + DO iw = 1, n_wannier + nowfc_tmp = SUM( evc(1:npw, ibnd) * phase_g(1:npw, iw) ) + nowfc(iw,locibnd) = nowfc_tmp * phase(iw) * focc(locibnd) / norm_psi + ENDDO + + ENDDO + CALL mp_sum(nowfc, intra_pool_comm) ! jml + DEALLOCATE(phase_g) ! jml + + CALL ZGESVD('S','S',numbands,n_wannier,TRANSPOSE(CONJG(nowfc)),numbands,& + &singval,Umat,numbands,VTmat,n_wannier,tmp_cwork,-1,rwork2,info) + lcwork = AINT(REAL(tmp_cwork(1))) + tmp_cwork(:) = (0.0_DP,0.0_DP) + ALLOCATE(cwork(lcwork)) +#if defined(__MPI) + IF(ionode) THEN + ! vv: SVD to generate orthogonal projections + CALL ZGESVD('S','S',numbands,n_wannier,TRANSPOSE(CONJG(nowfc)),numbands,& + &singval,Umat,numbands,VTmat,n_wannier,cwork,lcwork,rwork2,info) + IF(info/=0) CALL errore('compute_amn','Error in computing the SVD of the PSI matrix in the SCDM method',1) + ENDIF + CALL mp_bcast(Umat,ionode_id,world_comm) + CALL mp_bcast(VTmat,ionode_id,world_comm) +#else + ! vv: SVD to generate orthogonal projections + CALL ZGESVD('S','S',numbands,n_wannier,TRANSPOSE(CONJG(nowfc)),numbands,& + &singval,Umat,numbands,VTmat,n_wannier,cwork,lcwork,rwork2,info) + IF(info/=0) CALL errore('compute_amn','Error in computing the SVD of the PSI matrix in the SCDM method',1) +#endif + DEALLOCATE(cwork) + + Amat = MATMUL(Umat,VTmat) + DO iw = 1,n_wannier + locibnd = 0 + DO ibnd = 1,nbtot + IF (excluded_band(ibnd)) CYCLE + locibnd = locibnd + 1 + IF (ionode) WRITE(iun_amn,'(3i5,2f18.12)') locibnd, iw, ik, REAL(Amat(locibnd,iw)), AIMAG(Amat(locibnd,iw)) + ENDDO + ENDDO + ENDDO ! k-points + + ! vv: Deallocate all the variables for the SCDM method + DEALLOCATE(kpt_latt) + DEALLOCATE(psi_gamma) + DEALLOCATE(nowfc) + DEALLOCATE(nowfc1) + DEALLOCATE(focc) + DEALLOCATE(piv) + DEALLOCATE(qr_tau) + DEALLOCATE(rwork) + DEALLOCATE(rwork2) + DEALLOCATE(rpos) + DEALLOCATE(cpos) + DEALLOCATE(Umat) + DEALLOCATE(VTmat) + DEALLOCATE(Amat) + DEALLOCATE(singval) + +#if defined(__MPI) + DEALLOCATE( psic_all ) +#endif + + IF (ionode .and. wan_mode=='standalone') CLOSE (iun_amn) + WRITE(stdout,'(/)') + WRITE(stdout,*) ' AMN calculated' + CALL stop_clock( 'compute_amn' ) + + RETURN +END SUBROUTINE compute_amn_with_scdm + + +SUBROUTINE compute_amn_with_scdm_spinor + ! + ! jml: scdm for noncollinear case + ! + USE constants, ONLY : rytoev, pi + USE io_global, ONLY : stdout, ionode, ionode_id + USE wvfct, ONLY : nbnd, et, npwx + USE gvecw, ONLY : gcutw + USE control_flags, ONLY : gamma_only + USE wavefunctions, ONLY : evc, psic_nc + USE io_files, ONLY : nwordwfc, iunwfc + USE wannier + USE klist, ONLY : nkstot, xk, ngk, igk_k + USE gvect, ONLY : g, ngm, mill + USE fft_base, ONLY : dffts !vv: unk for the SCDM-k algorithm + USE scatter_mod, ONLY : gather_grid + USE fft_interfaces, ONLY : invfft !vv: inverse fft transform for computing the unk's on a grid + USE noncollin_module,ONLY : noncolin, npol + USE mp, ONLY : mp_bcast, mp_barrier, mp_sum + USE mp_world, ONLY : world_comm + USE mp_pools, ONLY : intra_pool_comm + USE cell_base, ONLY : at + USE ions_base, ONLY : ntyp => nsp, tau + USE uspp_param, ONLY : upf + + IMPLICIT NONE + + INTEGER, EXTERNAL :: find_free_unit + COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & + qr_tau(:), cwork(:), cwork2(:), Umat(:,:), VTmat(:,:), Amat(:,:) ! vv: complex arrays for the SVD factorization + COMPLEX(DP), ALLOCATABLE :: phase_g(:,:) ! jml + REAL(DP), ALLOCATABLE :: focc(:), rwork(:), rwork2(:), singval(:), rpos(:,:), cpos(:,:) ! vv: Real array for the QR factorization and SVD + INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization + INTEGER, ALLOCATABLE :: piv_pos(:), piv_spin(:) ! jml: position and spin index of piv + COMPLEX(DP) :: tmp_cwork(2) + COMPLEX(DP) :: nowfc_tmp ! jml + REAL(DP):: ddot, sumk, norm_psi, f_gamma, tpi_r_dot_g + INTEGER :: ik, npw, ibnd, iw, ikevc, nrtot, ipt, info, lcwork, locibnd, & + jpt,kpt,lpt, ib, istart, gamma_idx, minmn, minmn2, maxmn2, numbands, nbtot, & + ig, ig_local, count_piv_spin, ispin ! jml + CHARACTER (len=9) :: cdate,ctime + CHARACTER (len=60) :: header + LOGICAL :: any_uspp, found_gamma + +#if defined(__MPI) + INTEGER :: nxxs + COMPLEX(DP),ALLOCATABLE :: psic_all(:,:) + nxxs = dffts%nr1x * dffts%nr2x * dffts%nr3x + ALLOCATE(psic_all(nxxs, 2) ) +#endif + + ! vv: Write info about SCDM in output + IF (TRIM(scdm_entanglement) == 'isolated') THEN + WRITE(stdout,'(1x,a,a/)') 'Case : ',trim(scdm_entanglement) + ELSEIF (TRIM(scdm_entanglement) == 'erfc' .OR. & + TRIM(scdm_entanglement) == 'gaussian') THEN + WRITE(stdout,'(1x,a,a)') 'Case : ',trim(scdm_entanglement) + WRITE(stdout,'(1x,a,f10.3,a/,1x,a,f10.3,a/)') 'mu = ', scdm_mu, ' eV', 'sigma =', scdm_sigma, ' eV' + ENDIF + + CALL start_clock( 'compute_amn' ) + + any_uspp =any (upf(1:ntyp)%tvanp) + + ! vv: Error for using SCDM with Ultrasoft pseudopotentials + !IF (any_uspp) THEN + ! call errore('pw2wannier90','The SCDM method does not work with Ultrasoft pseudopotential yet.',1) + !ENDIF + + ! vv: Error for using SCDM with gamma_only + IF (gamma_only) THEN + call errore('pw2wannier90','The SCDM method does not work with gamma_only calculations.',1) + ENDIF + ! vv: Allocate all the variables for the SCDM method: + ! 1)For the QR decomposition + ! 2)For the unk's on the real grid + ! 3)For the SVD + IF(TRIM(scdm_entanglement) == 'isolated') THEN + numbands=n_wannier + nbtot=n_wannier + nexband + ELSE + numbands=nbnd-nexband + nbtot=nbnd + ENDIF + nrtot = dffts%nr1*dffts%nr2*dffts%nr3 + info = 0 + minmn = MIN(numbands,nrtot*2) ! jml: spinor + ALLOCATE(qr_tau(2*minmn)) + ALLOCATE(piv(nrtot*2)) ! jml: spinor + ALLOCATE(piv_pos(n_wannier)) ! jml: spinor + ALLOCATE(piv_spin(n_wannier)) ! jml: spinor + piv(:) = 0 + ALLOCATE(rwork(2*nrtot*2)) ! jml: spinor + rwork(:) = 0.0_DP + + ALLOCATE(kpt_latt(3,iknum)) + ALLOCATE(nowfc1(n_wannier,numbands)) + ALLOCATE(nowfc(n_wannier,numbands)) + ALLOCATE(psi_gamma(nrtot*2,numbands)) ! jml: spinor + ALLOCATE(focc(numbands)) + minmn2 = MIN(numbands,n_wannier) + maxmn2 = MAX(numbands,n_wannier) + ALLOCATE(rwork2(5*minmn2)) + + ALLOCATE(rpos(nrtot,3)) ! jml: spinor + ALLOCATE(cpos(n_wannier,3)) + ALLOCATE(phase(n_wannier)) + ALLOCATE(singval(n_wannier)) + ALLOCATE(Umat(numbands,n_wannier)) + ALLOCATE(VTmat(n_wannier,n_wannier)) + ALLOCATE(Amat(numbands,n_wannier)) + + IF (wan_mode=='library') ALLOCATE(a_mat(num_bands,n_wannier,iknum)) + + IF (wan_mode=='standalone') THEN + iun_amn = find_free_unit() + IF (ionode) OPEN (unit=iun_amn, file=trim(seedname)//".amn",form='formatted') + ENDIF + + WRITE(stdout,'(a,i8)') ' AMN: iknum = ',iknum + ! + IF (wan_mode=='standalone') THEN + CALL date_and_tim( cdate, ctime ) + header='Created on '//cdate//' at '//ctime//' with SCDM ' + IF (ionode) THEN + WRITE (iun_amn,*) header + WRITE (iun_amn,'(3i8,xxx,2f10.6)') numbands, iknum, n_wannier, scdm_mu, scdm_sigma + ENDIF + ENDIF + + !vv: Find Gamma-point index in the list of k-vectors + ik = 0 + gamma_idx = 1 + sumk = -1.0_DP + found_gamma = .false. + kpt_latt(:,1:iknum)=xk(:,1:iknum) + CALL cryst_to_cart(iknum,kpt_latt,at,-1) + DO WHILE(sumk/=0.0_DP .and. ik < iknum) + ik = ik + 1 + sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2) + IF (sumk==0.0_DP) THEN + found_gamma = .true. + gamma_idx = ik + ENDIF + END DO + IF (.not. found_gamma) call errore('compute_amn','No Gamma point found.',1) + + f_gamma = 0.0_DP + ik = gamma_idx + locibnd = 0 + CALL davcio (evc, 2*nwordwfc, iunwfc, ik, -1 ) + DO ibnd=1,nbtot + IF(excluded_band(ibnd)) CYCLE + locibnd = locibnd + 1 + ! check locibnd <= numbands + IF (locibnd > numbands) call errore('compute_amn','Something wrong with the number of bands. Check exclude_bands.') + IF(TRIM(scdm_entanglement) == 'isolated') THEN + f_gamma = 1.0_DP + ELSEIF (TRIM(scdm_entanglement) == 'erfc') THEN + f_gamma = 0.5_DP*ERFC((et(ibnd,ik)*rytoev - scdm_mu)/scdm_sigma) + ELSEIF (TRIM(scdm_entanglement) == 'gaussian') THEN + f_gamma = EXP(-1.0_DP*((et(ibnd,ik)*rytoev - scdm_mu)**2)/(scdm_sigma**2)) + ELSE + call errore('compute_amn','scdm_entanglement value not recognized.',1) + END IF + npw = ngk(ik) + ! vv: Compute unk's on a real grid (the fft grid) + psic_nc(:,:) = (0.D0,0.D0) + psic_nc(dffts%nl (igk_k (1:npw,ik) ), 1) = evc (1:npw,ibnd) + psic_nc(dffts%nl (igk_k (1:npw,ik) ), 2) = evc (1+npwx:npw+npwx,ibnd) + CALL invfft ('Wave', psic_nc(:,1), dffts) + CALL invfft ('Wave', psic_nc(:,2), dffts) + +#if defined(__MPI) + CALL gather_grid(dffts, psic_nc(:,1), psic_all(:,1)) + CALL gather_grid(dffts, psic_nc(:,2), psic_all(:,2)) + norm_psi = sqrt( real(sum(psic_all(1:nrtot, 1)*conjg(psic_all(1:nrtot, 1))),kind=DP) & + +real(sum(psic_all(1:nrtot, 2)*conjg(psic_all(1:nrtot, 2))),kind=DP) ) + ! vv: Gamma only + ! vv: Build Psi_k = Unk * focc + psi_gamma(1:nrtot, locibnd) = psic_all(1:nrtot, 1) * f_gamma / norm_psi + psi_gamma(1+nrtot:2*nrtot,locibnd) = psic_all(1:nrtot, 2) * f_gamma / norm_psi +#else + norm_psi = sqrt( real(sum(psic_nc(1:nrtot, 1)*conjg(psic_nc(1:nrtot, 1))),kind=DP) & + +real(sum(psic_nc(1:nrtot, 2)*conjg(psic_nc(1:nrtot, 2))),kind=DP) ) + psi_gamma(1:nrtot, locibnd) = psic_nc(1:nrtot, 1) * f_gamma / norm_psi + psi_gamma(1+nrtot:2*nrtot,locibnd) = psic_nc(1:nrtot, 2) * f_gamma / norm_psi +#endif + ENDDO + + ! vv: Perform QR factorization with pivoting on Psi_Gamma + ! vv: Preliminary call to define optimal values for lwork and cwork size + CALL ZGEQP3(numbands,nrtot*2,TRANSPOSE(CONJG(psi_gamma)),numbands,piv,qr_tau,tmp_cwork,-1,rwork,info) + IF(info/=0) call errore('compute_amn','Error in computing the QR factorization',1) + lcwork = AINT(REAL(tmp_cwork(1))) + tmp_cwork(:) = (0.0_DP,0.0_DP) + piv(:) = 0 + rwork(:) = 0.0_DP + ALLOCATE(cwork(lcwork)) + cwork(:) = (0.0_DP,0.0_DP) +#if defined(__MPI) + IF(ionode) THEN + CALL ZGEQP3(numbands,nrtot*2,TRANSPOSE(CONJG(psi_gamma)),numbands,piv,qr_tau,cwork,lcwork,rwork,info) + IF(info/=0) call errore('compute_amn','Error in computing the QR factorization',1) + ENDIF + CALL mp_bcast(piv,ionode_id,world_comm) +#else + ! vv: Perform QR factorization with pivoting on Psi_Gamma + CALL ZGEQP3(numbands,nrtot*2,TRANSPOSE(CONJG(psi_gamma)),numbands,piv,qr_tau,cwork,lcwork,rwork,info) + IF(info/=0) call errore('compute_amn','Error in computing the QR factorization',1) +#endif + DEALLOCATE(cwork) + tmp_cwork(:) = (0.0_DP,0.0_DP) + + ! jml: calculate position and spin part of piv + count_piv_spin = 0 + DO iw = 1, n_wannier + IF (piv(iw) .le. nrtot) then + piv_pos(iw) = piv(iw) + piv_spin(iw) = 1 + count_piv_spin = count_piv_spin + 1 + else + piv_pos(iw) = piv(iw) - nrtot + piv_spin(iw) = 2 + end if + END DO + WRITE(stdout, '(a,I5)') " Number of pivot points with spin up : ", count_piv_spin + WRITE(stdout, '(a,I5)') " Number of pivot points with spin down: ", n_wannier - count_piv_spin + + ! vv: Compute the points + lpt = 0 + rpos(:,:) = 0.0_DP + cpos(:,:) = 0.0_DP + DO kpt = 0,dffts%nr3-1 + DO jpt = 0,dffts%nr2-1 + DO ipt = 0,dffts%nr1-1 + lpt = lpt + 1 + rpos(lpt,1) = DBLE(ipt)/DBLE(dffts%nr1) + rpos(lpt,2) = DBLE(jpt)/DBLE(dffts%nr2) + rpos(lpt,3) = DBLE(kpt)/DBLE(dffts%nr3) + ENDDO + ENDDO + ENDDO + DO iw=1,n_wannier + cpos(iw,:) = rpos(piv_pos(iw),:) + cpos(iw,:) = cpos(iw,:) - ANINT(cpos(iw,:)) + ENDDO + + DO ik=1,iknum + WRITE (stdout,'(i8)',advance='no') ik + IF( MOD(ik,10) == 0 ) WRITE (stdout,*) + FLUSH(stdout) + ikevc = ik + ikstart - 1 + + ! vv: SCDM method for generating the Amn matrix + ! jml: calculate of psi_nk at pivot points using slow FT + ! This is faster than using invfft because the number of pivot + ! points is much smaller than the number of FFT grid points. + phase(:) = (0.0_DP,0.0_DP) + nowfc1(:,:) = (0.0_DP,0.0_DP) + nowfc(:,:) = (0.0_DP,0.0_DP) + Umat(:,:) = (0.0_DP,0.0_DP) + VTmat(:,:) = (0.0_DP,0.0_DP) + Amat(:,:) = (0.0_DP,0.0_DP) + singval(:) = 0.0_DP + rwork2(:) = 0.0_DP + + ! jml: calculate phase factors before the loop over bands + npw = ngk(ik) + ALLOCATE(phase_g(npw, n_wannier)) + DO iw = 1, n_wannier + phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& + &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) + + DO ig_local = 1, npw + ig = igk_k(ig_local,ik) + tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & + & + cpos(iw,2) * REAL(mill(2,ig), DP) & + & + cpos(iw,3) * REAL(mill(3,ig), DP) ) + phase_g(ig_local, iw) = cmplx(COS(tpi_r_dot_g), SIN(tpi_r_dot_g), kind=DP) + END DO + END DO + + locibnd = 0 + CALL davcio (evc, 2*nwordwfc, iunwfc, ikevc, -1 ) + DO ibnd=1,nbtot + IF (excluded_band(ibnd)) CYCLE + locibnd = locibnd + 1 + ! vv: Define the occupation numbers matrix according to scdm_entanglement + IF(TRIM(scdm_entanglement) == 'isolated') THEN + focc(locibnd) = 1.0_DP + ELSEIF (TRIM(scdm_entanglement) == 'erfc') THEN + focc(locibnd) = 0.5_DP*ERFC((et(ibnd,ik)*rytoev - scdm_mu)/scdm_sigma) + ELSEIF (TRIM(scdm_entanglement) == 'gaussian') THEN + focc(locibnd) = EXP(-1.0_DP*((et(ibnd,ik)*rytoev - scdm_mu)**2)/(scdm_sigma**2)) + ELSE + call errore('compute_amn','scdm_entanglement value not recognized.',1) + END IF + + norm_psi= REAL(SUM( evc(1:npw,ibnd) * CONJG(evc(1:npw,ibnd)) )) & + + REAL(SUM( evc(1+npwx:npw+npwx,ibnd) * CONJG(evc(1+npwx:npw+npwx,ibnd)) )) + CALL mp_sum(norm_psi, intra_pool_comm) + norm_psi= sqrt(norm_psi) + + ! jml: nowfc = sum_G (psi(G) * exp(i*G*r)) * focc * phase(iw) / norm_psi + DO iw = 1, n_wannier + if (piv_spin(iw) == 1) then ! spin up + nowfc_tmp = sum( evc(1:npw, ibnd) * phase_g(1:npw, iw) ) + else ! spin down + nowfc_tmp = sum( evc(1+npwx:npw+npwx, ibnd) * phase_g(1:npw, iw) ) + end if + + nowfc(iw, locibnd) = nowfc_tmp * phase(iw) * focc(locibnd) / norm_psi + ENDDO + + END DO ! ibnd + CALL mp_sum(nowfc, intra_pool_comm) ! jml + DEALLOCATE(phase_g) ! jml + + CALL ZGESVD('S','S',numbands,n_wannier,TRANSPOSE(CONJG(nowfc)),numbands,& + &singval,Umat,numbands,VTmat,n_wannier,tmp_cwork,-1,rwork2,info) + lcwork = AINT(REAL(tmp_cwork(1))) + tmp_cwork(:) = (0.0_DP,0.0_DP) + ALLOCATE(cwork(lcwork)) +#if defined(__MPI) + IF(ionode) THEN + ! vv: SVD to generate orthogonal projections + CALL ZGESVD('S','S',numbands,n_wannier,TRANSPOSE(CONJG(nowfc)),numbands,& + &singval,Umat,numbands,VTmat,n_wannier,cwork,lcwork,rwork2,info) + IF(info/=0) CALL errore('compute_amn','Error in computing the SVD of the PSI matrix in the SCDM method',1) + ENDIF + CALL mp_bcast(Umat,ionode_id,world_comm) + CALL mp_bcast(VTmat,ionode_id,world_comm) +#else + ! vv: SVD to generate orthogonal projections + CALL ZGESVD('S','S',numbands,n_wannier,TRANSPOSE(CONJG(nowfc)),numbands,& + &singval,Umat,numbands,VTmat,n_wannier,cwork,lcwork,rwork2,info) + IF(info/=0) CALL errore('compute_amn','Error in computing the SVD of the PSI matrix in the SCDM method',1) +#endif + DEALLOCATE(cwork) + + Amat = MATMUL(Umat,VTmat) + + CALL start_clock( 'scdm_write' ) + DO iw = 1,n_wannier + locibnd = 0 + DO ibnd = 1,nbtot + IF (excluded_band(ibnd)) CYCLE + locibnd = locibnd + 1 + IF (ionode) WRITE(iun_amn,'(3i5,2f18.12)') locibnd, iw, ik, REAL(Amat(locibnd,iw)), AIMAG(Amat(locibnd,iw)) + ENDDO + ENDDO + CALL stop_clock( 'scdm_write' ) + ENDDO ! k-points + + ! vv: Deallocate all the variables for the SCDM method + DEALLOCATE(kpt_latt) + DEALLOCATE(psi_gamma) + DEALLOCATE(nowfc) + DEALLOCATE(nowfc1) + DEALLOCATE(focc) + DEALLOCATE(piv) + DEALLOCATE(piv_pos) + DEALLOCATE(piv_spin) + DEALLOCATE(qr_tau) + DEALLOCATE(rwork) + DEALLOCATE(rwork2) + DEALLOCATE(rpos) + DEALLOCATE(cpos) + DEALLOCATE(Umat) + DEALLOCATE(VTmat) + DEALLOCATE(Amat) + DEALLOCATE(singval) + +#if defined(__MPI) + DEALLOCATE( psic_all ) +#endif + + IF (ionode .and. wan_mode=='standalone') CLOSE (iun_amn) + WRITE(stdout,'(/)') + WRITE(stdout,*) ' AMN calculated' + CALL stop_clock( 'compute_amn' ) + + RETURN +END SUBROUTINE compute_amn_with_scdm_spinor + + +subroutine orient_gf_spinor(npw) + use constants, only: eps6 + use noncollin_module, only: npol + use wvfct, ONLY : npwx + use wannier + + implicit none + + integer :: npw, iw, ipol, istart, iw_spinor + logical :: spin_z_pos, spin_z_neg + complex(dp) :: fac(2) + + + gf_spinor = (0.0d0, 0.0d0) + if (old_spinor_proj) then + iw_spinor = 1 + DO ipol=1,npol + istart = (ipol-1)*npwx + 1 + DO iw = 1,n_proj + ! generate 2*nproj spinor functions, one for each spin channel + gf_spinor(istart:istart+npw-1, iw_spinor) = gf(1:npw, iw) + iw_spinor = iw_spinor + 1 + enddo + enddo + else + DO iw = 1,n_proj + spin_z_pos=.false.;spin_z_neg=.false. + ! detect if spin quantisation axis is along z + if((abs(spin_qaxis(1,iw)-0.0d0).unkg file + ! + iun_parity = find_free_unit() + IF (ionode) THEN + OPEN (unit=iun_parity, file=trim(seedname)//".unkg",form='formatted') + WRITE(stdout,*)"Finding the 32 unkg's per band required for parity signature." + ENDIF + ! + ! g_abc(:,ipw) are the coordinates of the ipw-th G vector in b1, b2, b3 basis, + ! we compute them from g(:,ipw) by multiplying : transpose(at) with g(:,ipw) + ! + ALLOCATE(g_abc(3,npw)) + DO igv=1,npw + g_abc(:,igk_k(igv,kgamma))=matmul(transpose(at),g(:,igk_k(igv,kgamma))) + ENDDO + ! + ! Count and identify the G vectors we will be extracting for each + ! cpu. + ! + ig_idx=0 + num_G = 0 + DO igv=1,npw + ! 0-th Order + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! 1 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + ! 1st Order + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! y + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + ! 2nd Order + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! xy + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 1.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! xy + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! xz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! xz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! y^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! yz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! yz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 2.d0) <= eps6) ) THEN ! z^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + ! 3rd Order + IF ( (abs(g_abc(1,igv) - 3.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x^3 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x^2y + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 1.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x^2y + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! x^2z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! x^2z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! xy^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 2.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! xy^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! xyz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! xyz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 1.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! xyz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 1.d0) <= eps6) .and. & + (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! xyz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 2.d0) <= eps6) ) THEN ! xz^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(3,igv) + 2.d0) <= eps6) ) THEN ! xz^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 3.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! y^3 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! y^2z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! y^2z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 2.d0) <= eps6) ) THEN ! yz^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and.& + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(3,igv) + 2.d0) <= eps6) ) THEN ! yz^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(3,igv) - 3.d0) <= eps6) ) THEN ! z^3 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + ENDDO + ! + ! Sum laterally across cpus num_G, so it contains + ! the number of g_vectors on each node, and known to all cpus + ! + CALL mp_sum(num_G, intra_pool_comm) + + IF (ionode) WRITE(iun_parity,*) sum(num_G) + IF (sum(num_G) /= 32) CALL errore('write_parity', 'incorrect number of g-vectors extracted',1) + IF (ionode) THEN + WRITE(stdout,*)' ...done' + WRITE(stdout,*)'G-vector splitting:' + DO i=1,nproc + WRITE(stdout,*)' cpu: ',i-1,' number g-vectors: ',num_G(i) + ENDDO + WRITE(stdout,*)' Collecting g-vectors and writing to file' + ENDIF + + ! + ! Define needed intermediate arrays + ! + ALLOCATE(evc_sub(32,nbnd,nproc)) + ALLOCATE(evc_sub_gathered(32,nbnd)) + ALLOCATE(g_abc_pre_gather(3,32,nproc)) + ! + ! Initialise + ! + evc_sub=(0.d0,0.d0) + evc_sub_1D=(0.d0,0.d0) + evc_sub_gathered=(0.d0,0.d0) + g_abc_pre_gather=0 + g_abc_1D=0 + g_abc_gathered=0 + ! + ! Compute displacements needed for filling evc_sub + ! + displ(1)=1 + IF (nproc > 1) THEN + DO i=2,nproc + displ(i)=displ(i-1)+num_G(i-1) + ENDDO + ENDIF + ! + ! Fill evc_sub with required fourier component from each cpu dependent evc + ! + DO i=1,num_G(mpime+1) + evc_sub(i+displ(mpime+1)-1,:,mpime+1)=evc(ig_idx(i),:) + ENDDO + ! + ! g_abc_pre_gather(:,ipw,icpu) are the coordinates of the ipw-th G vector in b1, b2, b3 basis + ! on icpu and stored sequencially, ready for a lateral mp_sum + ! + DO igv=1,num_G(mpime+1) + g_abc_pre_gather(:,igv+displ(mpime+1)-1,mpime+1) = & + matmul(transpose(at),g(:,ig_idx(igk_k(igv,kgamma)))) + ENDDO + ! + ! Gather evc_sub and g_abc_pre_gather into common arrays to each cpu + ! + DO ibnd=1,nbnd + evc_sub_1D=evc_sub(:,ibnd,mpime+1) + CALL mp_sum(evc_sub_1D, intra_pool_comm) + evc_sub_gathered(:,ibnd)=evc_sub_1D + ENDDO + ! + DO i=1,3 + g_abc_1D=g_abc_pre_gather(i,:,mpime+1) + CALL mp_sum(g_abc_1D, intra_pool_comm) + g_abc_gathered(i,:)=g_abc_1D + ENDDO + ! + ! Write to file + ! + DO ibnd=1,nbnd + DO igv=1,32 + IF (ionode) WRITE(iun_parity,'(5i5,2f12.7)') ibnd, igv, nint(g_abc_gathered(1,igv)),& + nint(g_abc_gathered(2,igv)),& + nint(g_abc_gathered(3,igv)),& + real(evc_sub_gathered(igv,ibnd)),& + aimag(evc_sub_gathered(igv,ibnd)) + ENDDO + ENDDO + WRITE(stdout,*)' ...done' + ! + IF (ionode) CLOSE(unit=iun_parity) + ! + DEALLOCATE(evc_sub) + DEALLOCATE(evc_sub_gathered) + DEALLOCATE(g_abc_pre_gather) + + CALL stop_clock( 'write_parity' ) + +END SUBROUTINE write_parity + + +SUBROUTINE wan2sic + + USE io_global, ONLY : stdout + USE kinds, ONLY : DP + USE io_files, ONLY : iunwfc, nwordwfc, nwordwann + USE gvect, ONLY : g, ngm + USE wavefunctions, ONLY : evc, psic + USE wvfct, ONLY : nbnd, npwx + USE gvecw, ONLY : gcutw + USE klist, ONLY : nkstot, xk, wk, ngk + USE wannier + + IMPLICIT NONE + + INTEGER :: i, j, nn, ik, ibnd, iw, ikevc, npw + COMPLEX(DP), ALLOCATABLE :: orbital(:,:), u_matrix(:,:,:) + INTEGER :: iunatsicwfc = 31 ! unit for sic wfc + + OPEN (20, file = trim(seedname)//".dat" , form = 'formatted', status = 'unknown') + WRITE(stdout,*) ' wannier plot ' + + ALLOCATE ( u_matrix( n_wannier, n_wannier, nkstot) ) + ALLOCATE ( orbital( npwx, n_wannier) ) + + ! + DO i = 1, n_wannier + DO j = 1, n_wannier + DO ik = 1, nkstot + READ (20, * ) u_matrix(i,j,ik) + !do nn = 1, nnb(ik) + DO nn = 1, nnb + READ (20, * ) ! m_matrix (i,j,nkp,nn) + ENDDO + ENDDO !nkp + ENDDO !j + ENDDO !i + ! + DO ik=1,iknum + ikevc = ik + ikstart - 1 + CALL davcio (evc, 2*nwordwfc, iunwfc, ikevc, -1) + npw = ngk(ik) + WRITE(stdout,*) 'npw ',npw + DO iw=1,n_wannier + DO j=1,npw + orbital(j,iw) = (0.0d0,0.0d0) + DO ibnd=1,n_wannier + orbital(j,iw) = orbital(j,iw) + u_matrix(iw,ibnd,ik)*evc(j,ibnd) + WRITE(stdout,*) j, iw, ibnd, ik, orbital(j,iw), & + u_matrix(iw,ibnd,ik), evc(j,ibnd) + ENDDO !ibnd + ENDDO !j + ENDDO !wannier + CALL davcio (orbital, 2*nwordwann, iunatsicwfc, ikevc, +1) + ENDDO ! k-points + + DEALLOCATE ( u_matrix) + WRITE(stdout,*) ' dealloc u ' + DEALLOCATE ( orbital) + WRITE(stdout,*) ' dealloc orbital ' + ! +END SUBROUTINE wan2sic + +SUBROUTINE ylm_expansion + USE io_global, ONLY : stdout + USE kinds, ONLY : DP + USE random_numbers, ONLY : randy + USE matrix_inversion + USE wannier + IMPLICIT NONE + ! local variables + INTEGER, PARAMETER :: lmax2=16 + INTEGER :: lm, i, ir, iw, m + real(DP), ALLOCATABLE :: r(:,:), rr(:), rp(:,:), ylm_w(:), ylm(:,:), mly(:,:) + real(DP) :: u(3,3) + + ALLOCATE (r(3,lmax2), rp(3,lmax2), rr(lmax2), ylm_w(lmax2)) + ALLOCATE (ylm(lmax2,lmax2), mly(lmax2,lmax2) ) + + ! generate a set of nr=lmax2 random vectors + DO ir=1,lmax2 + DO i=1,3 + r(i,ir) = randy() -0.5d0 + ENDDO + ENDDO + rr(:) = r(1,:)*r(1,:) + r(2,:)*r(2,:) + r(3,:)*r(3,:) + !- compute ylm(ir,lm) + CALL ylmr2(lmax2, lmax2, r, rr, ylm) + !- store the inverse of ylm(ir,lm) in mly(lm,ir) + CALL invmat(lmax2, ylm, mly) + !- check that r points are independent + CALL check_inverse(lmax2, ylm, mly) + + DO iw=1, n_proj + + !- define the u matrix that rotate the reference frame + CALL set_u_matrix (xaxis(:,iw),zaxis(:,iw),u) + !- find rotated r-vectors + rp(:,:) = matmul ( u(:,:) , r(:,:) ) + !- set ylm funtion according to wannier90 (l,mr) indexing in the rotaterd points + CALL ylm_wannier(ylm_w,l_w(iw),mr_w(iw),rp,lmax2) + + csph(:,iw) = matmul (mly(:,:), ylm_w(:)) + +! write (stdout,*) +! write (stdout,'(2i4,2(2x,3f6.3))') l_w(iw), mr_w(iw), xaxis(:,iw), zaxis(:,iw) +! write (stdout,'(16i6)') (lm, lm=1,lmax2) +! write (stdout,'(16f6.3)') (csph(lm,iw), lm=1,lmax2) + + ENDDO + DEALLOCATE (r, rp, rr, ylm_w, ylm, mly ) + + RETURN +END SUBROUTINE ylm_expansion + +SUBROUTINE check_inverse(lmax2, ylm, mly) + USE kinds, ONLY : DP + USE constants, ONLY : eps8 + IMPLICIT NONE + ! I/O variables + INTEGER :: lmax2 + real(DP) :: ylm(lmax2,lmax2), mly(lmax2,lmax2) + ! local variables + real(DP), ALLOCATABLE :: uno(:,:) + real(DP) :: capel + INTEGER :: lm + ! + ALLOCATE (uno(lmax2,lmax2) ) + uno = matmul(mly, ylm) + capel = 0.d0 + DO lm = 1, lmax2 + uno(lm,lm) = uno(lm,lm) - 1.d0 + ENDDO + capel = capel + sum ( abs(uno(1:lmax2,1:lmax2) ) ) +! write (stdout,*) "capel = ", capel + IF (capel > eps8) CALL errore('ylm_expansion', & + ' inversion failed: r(*,1:nr) are not all independent !!',1) + DEALLOCATE (uno) + RETURN +END SUBROUTINE check_inverse + +SUBROUTINE set_u_matrix(x,z,u) + USE kinds, ONLY : DP + USE constants, ONLY : eps6 + IMPLICIT NONE + ! I/O variables + real(DP) :: x(3),z(3),u(3,3) + ! local variables + real(DP) :: xx, zz, y(3), coseno + + xx = sqrt(x(1)*x(1) + x(2)*x(2) + x(3)*x(3)) + IF (xx < eps6) CALL errore ('set_u_matrix',' |xaxis| < eps ',1) +! x(:) = x(:)/xx + zz = sqrt(z(1)*z(1) + z(2)*z(2) + z(3)*z(3)) + IF (zz < eps6) CALL errore ('set_u_matrix',' |zaxis| < eps ',1) +! z(:) = z(:)/zz + + coseno = (x(1)*z(1) + x(2)*z(2) + x(3)*z(3))/xx/zz + IF (abs(coseno) > eps6) CALL errore('set_u_matrix',' xaxis and zaxis are not orthogonal !',1) + + y(1) = (z(2)*x(3) - x(2)*z(3))/xx/zz + y(2) = (z(3)*x(1) - x(3)*z(1))/xx/zz + y(3) = (z(1)*x(2) - x(1)*z(2))/xx/zz + + u(1,:) = x(:)/xx + u(2,:) = y(:) + u(3,:) = z(:)/zz + +! write (stdout,'(3f10.7)') u(:,:) + + RETURN + +END SUBROUTINE set_u_matrix + +SUBROUTINE ylm_wannier(ylm,l,mr,r,nr) +! +! this routine returns in ylm(r) the values at the nr points r(1:3,1:nr) +! of the spherical harmonic identified by indices (l,mr) +! in table 3.1 of the wannierf90 specification. +! +! No reference to the particular ylm ordering internal to Quantum ESPRESSO +! is assumed. +! +! If ordering in wannier90 code is changed or extended this should be the +! only place to be modified accordingly +! + USE kinds, ONLY : DP + USE constants, ONLY : pi, fpi, eps8 + IMPLICIT NONE +! I/O variables +! + INTEGER :: l, mr, nr + real(DP) :: ylm(nr), r(3,nr) +! +! local variables +! + real(DP), EXTERNAL :: s, p_z,px,py, dz2, dxz, dyz, dx2my2, dxy + real(DP), EXTERNAL :: fz3, fxz2, fyz2, fzx2my2, fxyz, fxx2m3y2, fy3x2my2 + real(DP) :: rr, cost, phi + INTEGER :: ir + real(DP) :: bs2, bs3, bs6, bs12 + bs2 = 1.d0/sqrt(2.d0) + bs3=1.d0/sqrt(3.d0) + bs6 = 1.d0/sqrt(6.d0) + bs12 = 1.d0/sqrt(12.d0) +! + IF (l > 3 .or. l < -5 ) CALL errore('ylm_wannier',' l out of range ', 1) + IF (l>=0) THEN + IF (mr < 1 .or. mr > 2*l+1) CALL errore('ylm_wannier','mr out of range' ,1) + ELSE + IF (mr < 1 .or. mr > abs(l)+1 ) CALL errore('ylm_wannier','mr out of range',1) + ENDIF + + DO ir=1, nr + rr = sqrt( r(1,ir)*r(1,ir) + r(2,ir)*r(2,ir) + r(3,ir)*r(3,ir) ) + IF (rr < eps8) CALL errore('ylm_wannier',' rr too small ',1) + + cost = r(3,ir) / rr + ! + ! beware the arc tan, it is defined modulo pi + ! + IF (r(1,ir) > eps8) THEN + phi = atan( r(2,ir)/r(1,ir) ) + ELSEIF (r(1,ir) < -eps8 ) THEN + phi = atan( r(2,ir)/r(1,ir) ) + pi + ELSE + phi = sign( pi/2.d0,r(2,ir) ) + ENDIF + + + IF (l==0) THEN ! s orbital + ylm(ir) = s(cost,phi) + ENDIF + IF (l==1) THEN ! p orbitals + IF (mr==1) ylm(ir) = p_z(cost,phi) + IF (mr==2) ylm(ir) = px(cost,phi) + IF (mr==3) ylm(ir) = py(cost,phi) + ENDIF + IF (l==2) THEN ! d orbitals + IF (mr==1) ylm(ir) = dz2(cost,phi) + IF (mr==2) ylm(ir) = dxz(cost,phi) + IF (mr==3) ylm(ir) = dyz(cost,phi) + IF (mr==4) ylm(ir) = dx2my2(cost,phi) + IF (mr==5) ylm(ir) = dxy(cost,phi) + ENDIF + IF (l==3) THEN ! f orbitals + IF (mr==1) ylm(ir) = fz3(cost,phi) + IF (mr==2) ylm(ir) = fxz2(cost,phi) + IF (mr==3) ylm(ir) = fyz2(cost,phi) + IF (mr==4) ylm(ir) = fzx2my2(cost,phi) + IF (mr==5) ylm(ir) = fxyz(cost,phi) + IF (mr==6) ylm(ir) = fxx2m3y2(cost,phi) + IF (mr==7) ylm(ir) = fy3x2my2(cost,phi) + ENDIF + IF (l==-1) THEN ! sp hybrids + IF (mr==1) ylm(ir) = bs2 * ( s(cost,phi) + px(cost,phi) ) + IF (mr==2) ylm(ir) = bs2 * ( s(cost,phi) - px(cost,phi) ) + ENDIF + IF (l==-2) THEN ! sp2 hybrids + IF (mr==1) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)+bs2*py(cost,phi) + IF (mr==2) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)-bs2*py(cost,phi) + IF (mr==3) ylm(ir) = bs3*s(cost,phi) +2.d0*bs6*px(cost,phi) + ENDIF + IF (l==-3) THEN ! sp3 hybrids + IF (mr==1) ylm(ir) = 0.5d0*(s(cost,phi)+px(cost,phi)+py(cost,phi)+p_z(cost,phi)) + IF (mr==2) ylm(ir) = 0.5d0*(s(cost,phi)+px(cost,phi)-py(cost,phi)-p_z(cost,phi)) + IF (mr==3) ylm(ir) = 0.5d0*(s(cost,phi)-px(cost,phi)+py(cost,phi)-p_z(cost,phi)) + IF (mr==4) ylm(ir) = 0.5d0*(s(cost,phi)-px(cost,phi)-py(cost,phi)+p_z(cost,phi)) + ENDIF + IF (l==-4) THEN ! sp3d hybrids + IF (mr==1) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)+bs2*py(cost,phi) + IF (mr==2) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)-bs2*py(cost,phi) + IF (mr==3) ylm(ir) = bs3*s(cost,phi) +2.d0*bs6*px(cost,phi) + IF (mr==4) ylm(ir) = bs2*p_z(cost,phi)+bs2*dz2(cost,phi) + IF (mr==5) ylm(ir) =-bs2*p_z(cost,phi)+bs2*dz2(cost,phi) + ENDIF + IF (l==-5) THEN ! sp3d2 hybrids + IF (mr==1) ylm(ir) = bs6*s(cost,phi)-bs2*px(cost,phi)-bs12*dz2(cost,phi)+.5d0*dx2my2(cost,phi) + IF (mr==2) ylm(ir) = bs6*s(cost,phi)+bs2*px(cost,phi)-bs12*dz2(cost,phi)+.5d0*dx2my2(cost,phi) + IF (mr==3) ylm(ir) = bs6*s(cost,phi)-bs2*py(cost,phi)-bs12*dz2(cost,phi)-.5d0*dx2my2(cost,phi) + IF (mr==4) ylm(ir) = bs6*s(cost,phi)+bs2*py(cost,phi)-bs12*dz2(cost,phi)-.5d0*dx2my2(cost,phi) + IF (mr==5) ylm(ir) = bs6*s(cost,phi)-bs2*p_z(cost,phi)+bs3*dz2(cost,phi) + IF (mr==6) ylm(ir) = bs6*s(cost,phi)+bs2*p_z(cost,phi)+bs3*dz2(cost,phi) + ENDIF + + ENDDO + + RETURN + +END SUBROUTINE ylm_wannier + +!======== l = 0 ===================================================================== +FUNCTION s(cost,phi) + USE kinds, ONLY : DP + USE constants, ONLY : fpi + IMPLICIT NONE + real(DP) :: s, cost,phi + s = 1.d0/ sqrt(fpi) + RETURN +END FUNCTION s +!======== l = 1 ===================================================================== +FUNCTION p_z(cost,phi) + USE kinds, ONLY : DP + USE constants, ONLY : fpi + IMPLICIT NONE + real(DP) ::p_z, cost,phi + p_z = sqrt(3.d0/fpi) * cost + RETURN +END FUNCTION p_z +FUNCTION px(cost,phi) + USE kinds, ONLY : DP + USE constants, ONLY : fpi + IMPLICIT NONE + real(DP) ::px, cost, phi, sint + sint = sqrt(abs(1.d0 - cost*cost)) + px = sqrt(3.d0/fpi) * sint * cos(phi) + RETURN +END FUNCTION px +FUNCTION py(cost,phi) + USE kinds, ONLY : DP + USE constants, ONLY : fpi + IMPLICIT NONE + real(DP) ::py, cost, phi, sint + sint = sqrt(abs(1.d0 - cost*cost)) + py = sqrt(3.d0/fpi) * sint * sin(phi) + RETURN +END FUNCTION py +!======== l = 2 ===================================================================== +FUNCTION dz2(cost,phi) + USE kinds, ONLY : DP + USE constants, ONLY : fpi + IMPLICIT NONE + real(DP) ::dz2, cost, phi + dz2 = sqrt(1.25d0/fpi) * (3.d0* cost*cost-1.d0) + RETURN +END FUNCTION dz2 +FUNCTION dxz(cost,phi) + USE kinds, ONLY : DP + USE constants, ONLY : fpi + IMPLICIT NONE + real(DP) ::dxz, cost, phi, sint + sint = sqrt(abs(1.d0 - cost*cost)) + dxz = sqrt(15.d0/fpi) * sint*cost * cos(phi) + RETURN +END FUNCTION dxz +FUNCTION dyz(cost,phi) + USE kinds, ONLY : DP + USE constants, ONLY : fpi + IMPLICIT NONE + real(DP) ::dyz, cost, phi, sint + sint = sqrt(abs(1.d0 - cost*cost)) + dyz = sqrt(15.d0/fpi) * sint*cost * sin(phi) + RETURN +END FUNCTION dyz +FUNCTION dx2my2(cost,phi) + USE kinds, ONLY : DP + USE constants, ONLY : fpi + IMPLICIT NONE + real(DP) ::dx2my2, cost, phi, sint + sint = sqrt(abs(1.d0 - cost*cost)) + dx2my2 = sqrt(3.75d0/fpi) * sint*sint * cos(2.d0*phi) + RETURN +END FUNCTION dx2my2 +FUNCTION dxy(cost,phi) + USE kinds, ONLY : DP + USE constants, ONLY : fpi + IMPLICIT NONE + real(DP) ::dxy, cost, phi, sint + sint = sqrt(abs(1.d0 - cost*cost)) + dxy = sqrt(3.75d0/fpi) * sint*sint * sin(2.d0*phi) + RETURN +END FUNCTION dxy +!======== l = 3 ===================================================================== +FUNCTION fz3(cost,phi) + USE kinds, ONLY : DP + USE constants, ONLY : pi + IMPLICIT NONE + real(DP) ::fz3, cost, phi + fz3 = 0.25d0*sqrt(7.d0/pi) * ( 5.d0 * cost * cost - 3.d0 ) * cost + RETURN +END FUNCTION fz3 +FUNCTION fxz2(cost,phi) + USE kinds, ONLY : DP + USE constants, ONLY : pi + IMPLICIT NONE + real(DP) ::fxz2, cost, phi, sint + sint = sqrt(abs(1.d0 - cost*cost)) + fxz2 = 0.25d0*sqrt(10.5d0/pi) * ( 5.d0 * cost * cost - 1.d0 ) * sint * cos(phi) + RETURN +END FUNCTION fxz2 +FUNCTION fyz2(cost,phi) + USE kinds, ONLY : DP + USE constants, ONLY : pi + IMPLICIT NONE + real(DP) ::fyz2, cost, phi, sint + sint = sqrt(abs(1.d0 - cost*cost)) + fyz2 = 0.25d0*sqrt(10.5d0/pi) * ( 5.d0 * cost * cost - 1.d0 ) * sint * sin(phi) + RETURN +END FUNCTION fyz2 +FUNCTION fzx2my2(cost,phi) + USE kinds, ONLY : DP + USE constants, ONLY : pi + IMPLICIT NONE + real(DP) ::fzx2my2, cost, phi, sint + sint = sqrt(abs(1.d0 - cost*cost)) + fzx2my2 = 0.25d0*sqrt(105d0/pi) * sint * sint * cost * cos(2.d0*phi) + RETURN +END FUNCTION fzx2my2 +FUNCTION fxyz(cost,phi) + USE kinds, ONLY : DP + USE constants, ONLY : pi + IMPLICIT NONE + real(DP) ::fxyz, cost, phi, sint + sint = sqrt(abs(1.d0 - cost*cost)) + fxyz = 0.25d0*sqrt(105d0/pi) * sint * sint * cost * sin(2.d0*phi) + RETURN +END FUNCTION fxyz +FUNCTION fxx2m3y2(cost,phi) + USE kinds, ONLY : DP + USE constants, ONLY : pi + IMPLICIT NONE + real(DP) ::fxx2m3y2, cost, phi, sint + sint = sqrt(abs(1.d0 - cost*cost)) + fxx2m3y2 = 0.25d0*sqrt(17.5d0/pi) * sint * sint * sint * cos(3.d0*phi) + RETURN +END FUNCTION fxx2m3y2 +FUNCTION fy3x2my2(cost,phi) + USE kinds, ONLY : DP + USE constants, ONLY : pi + IMPLICIT NONE + real(DP) ::fy3x2my2, cost, phi, sint + sint = sqrt(abs(1.d0 - cost*cost)) + fy3x2my2 = 0.25d0*sqrt(17.5d0/pi) * sint * sint * sint * sin(3.d0*phi) + RETURN +END FUNCTION fy3x2my2 +! +! +!----------------------------------------------------------------------- +SUBROUTINE radialpart(ng, q, alfa, rvalue, lmax, radial) + !----------------------------------------------------------------------- + ! + ! This routine computes a table with the radial Fourier transform + ! of the radial functions. + ! + USE kinds, ONLY : dp + USE constants, ONLY : fpi + USE cell_base, ONLY : omega + ! + IMPLICIT NONE + ! I/O + INTEGER :: ng, rvalue, lmax + real(DP) :: q(ng), alfa, radial(ng,0:lmax) + ! local variables + real(DP), PARAMETER :: xmin=-6.d0, dx=0.025d0, rmax=10.d0 + + real(DP) :: rad_int, pref, x + INTEGER :: l, lp1, ir, ig, mesh_r + real(DP), ALLOCATABLE :: bes(:), func_r(:), r(:), rij(:), aux(:) + + mesh_r = nint ( ( log ( rmax ) - xmin ) / dx + 1 ) + ALLOCATE ( bes(mesh_r), func_r(mesh_r), r(mesh_r), rij(mesh_r) ) + ALLOCATE ( aux(mesh_r)) + ! + ! compute the radial mesh + ! + DO ir = 1, mesh_r + x = xmin + dble (ir - 1) * dx + r (ir) = exp (x) / alfa + rij (ir) = dx * r (ir) + ENDDO + ! + IF (rvalue==1) func_r(:) = 2.d0 * alfa**(3.d0/2.d0) * exp(-alfa*r(:)) + IF (rvalue==2) func_r(:) = 1.d0/sqrt(8.d0) * alfa**(3.d0/2.d0) * & + (2.0d0 - alfa*r(:)) * exp(-alfa*r(:)*0.5d0) + IF (rvalue==3) func_r(:) = sqrt(4.d0/27.d0) * alfa**(3.0d0/2.0d0) * & + (1.d0 - 2.0d0/3.0d0*alfa*r(:) + 2.d0*(alfa*r(:))**2/27.d0) * & + exp(-alfa*r(:)/3.0d0) + pref = fpi/sqrt(omega) + ! + DO l = 0, lmax + DO ig=1,ng + CALL sph_bes (mesh_r, r(1), q(ig), l, bes) + aux(:) = bes(:) * func_r(:) * r(:) * r(:) + ! second r factor added upo suggestion by YY Liang + CALL simpson (mesh_r, aux, rij, rad_int) + radial(ig,l) = rad_int * pref + ENDDO + ENDDO + + DEALLOCATE (bes, func_r, r, rij, aux ) + RETURN +END SUBROUTINE radialpart diff --git a/src/Makefile.2 b/src/Makefile.2 index c96114878..131084d20 100644 --- a/src/Makefile.2 +++ b/src/Makefile.2 @@ -24,16 +24,20 @@ TEMP2 = $(F90) endif -wannier libs dynlibs w90chk2chk serialobjs: POSTOPTS = $(TEMP1) -wannier libs dynlibs w90chk2chk serialobjs: COMPILER = $(TEMP2) +wannier libs dynlibs w90chk2chk serialobjs w90spn2spn: POSTOPTS = $(TEMP1) +wannier libs dynlibs w90chk2chk serialobjs w90spn2spn: COMPILER = $(TEMP2) wannier: ../../wannier90.x w90chk2chk: ../../w90chk2chk.x +w90spn2spn: ../../w90spn2spn.x serialobjs: $(OBJS) ../../w90chk2chk.x: $(OBJS) ../w90chk2chk.F90 $(COMPILER) ../w90chk2chk.F90 $(LDOPTS) $(OBJS) $(LIBS) -o ../../w90chk2chk.x +../../w90spn2spn.x: $(OBJS) ../w90spn2spn.F90 + $(COMPILER) ../w90spn2spn.F90 $(LDOPTS) $(OBJS) $(LIBS) -o ../../w90spn2spn.x + ../../wannier90.x: $(OBJS) ../wannier_prog.F90 $(COMPILER) ../wannier_prog.F90 $(POSTOPTS) $(LDOPTS) $(OBJS) $(LIBS) -o ../../wannier90.x @@ -159,5 +163,5 @@ wannier_lib.o: ./constants.o ./io.o ./utility.o ./parameters.o \ $(COMPILER) $(FCOPTS) -c ../wannier_lib.F90 -.PHONY: wannier libs post clean mpi_test serialobjs +.PHONY: wannier libs post clean mpi_test serialobjs w90spn2spn diff --git a/src/constants.F90 b/src/constants.F90 index 604c0363e..8b9a98043 100644 --- a/src/constants.F90 +++ b/src/constants.F90 @@ -29,6 +29,8 @@ module w90_constants private !~~ GENERIC CONSTANTS ~~! + integer, parameter, public :: i64 = selected_int_kind(15) + !! 64bit integer !aam_2012-04-11; fix to run on MacBook Air integer, parameter, public :: dp = kind(1.0d0) !! double precision diff --git a/src/disentangle.F90 b/src/disentangle.F90 index 3b85147bd..d2fbd3e25 100644 --- a/src/disentangle.F90 +++ b/src/disentangle.F90 @@ -1564,8 +1564,8 @@ subroutine dis_extract() complex(kind=dp), allocatable :: ceamp(:, :, :) complex(kind=dp), allocatable :: camp(:, :, :) - ! complex(kind=dp), allocatable :: czmat_in(:,:,:) - ! complex(kind=dp), allocatable :: czmat_out(:,:,:) + complex(kind=dp), allocatable :: czmat_in(:, :, :) + complex(kind=dp), allocatable :: czmat_out(:, :, :) ! the z-matrices are now stored in local arrays complex(kind=dp), allocatable :: czmat_in_loc(:, :, :) complex(kind=dp), allocatable :: czmat_out_loc(:, :, :) @@ -1638,6 +1638,10 @@ subroutine dis_extract() allocate (wkomegai1(num_kpts), stat=ierr) if (ierr /= 0) call io_error('Error allocating wkomegai1 in dis_extract') + allocate (czmat_in(num_bands, num_bands, num_kpts), stat=ierr) + if (ierr /= 0) call io_error('Error allocating czmat_in in dis_extract') + allocate (czmat_out(num_bands, num_bands, num_kpts), stat=ierr) + if (ierr /= 0) call io_error('Error allocating czmat_out in dis_extract') allocate (history(dis_conv_window), stat=ierr) if (ierr /= 0) call io_error('Error allocating history in dis_extract') @@ -1712,7 +1716,16 @@ subroutine dis_extract() if (num_wann .gt. ndimfroz(nkp)) call internal_zmatrix(nkp, nkp_loc, czmat_in_loc(:, :, nkp_loc)) enddo - if (lsitesymmetry) call sitesym_symmetrize_zmatrix(czmat_in_loc, lwindow) !RS: + if (lsitesymmetry) then + call comms_gatherv(czmat_in_loc, num_bands*num_bands*counts(my_node_id), & + czmat_in, num_bands*num_bands*counts, num_bands*num_bands*displs) + call comms_bcast(czmat_in(1, 1, 1), num_bands*num_bands*num_kpts) + call sitesym_symmetrize_zmatrix(czmat_in, lwindow) !RS: + do nkp_loc = 1, counts(my_node_id) + nkp = nkp_loc + displs(my_node_id) + czmat_in_loc(:, :, nkp_loc) = czmat_in(:, :, nkp) + end do + end if else ! [iter.ne.1] @@ -1747,12 +1760,17 @@ subroutine dis_extract() ! every k (before updating any k), so that for iter>1 overlaps are with ! non-frozen neighboring states from the previous iteration - wkomegai1_loc = real(num_wann, dp)*wbtot + wkomegai1 = real(num_wann, dp)*wbtot if (lsitesymmetry) then !RS: do nkp = 1, nkptirr !RS: - wkomegai1_loc(ir2ik(nkp)) = wkomegai1_loc(ir2ik(nkp))*nsymmetry/count(kptsym(:, nkp) .eq. ir2ik(nkp)) !RS: + wkomegai1(ir2ik(nkp)) = wkomegai1(ir2ik(nkp))*nsymmetry/count(kptsym(:, nkp) .eq. ir2ik(nkp)) !RS: enddo !RS: endif !RS: + do nkp_loc = 1, counts(my_node_id) + nkp = nkp_loc + displs(my_node_id) + wkomegai1_loc(nkp_loc) = wkomegai1(nkp) + end do + do nkp_loc = 1, counts(my_node_id) nkp = nkp_loc + displs(my_node_id) if (ndimfroz(nkp) .gt. 0) then @@ -1778,10 +1796,10 @@ subroutine dis_extract() if (timing_level > 1 .and. on_root) call io_stopwatch('dis: extract_3', 1) - ! send chunks of wkomegai1 to root node - call comms_gatherv(wkomegai1_loc, counts(my_node_id), wkomegai1, counts, displs) - ! send back the whole wkomegai1 array to other nodes - call comms_bcast(wkomegai1(1), num_kpts) + !! ! send chunks of wkomegai1 to root node + !! call comms_gatherv(wkomegai1_loc, counts(my_node_id), wkomegai1, counts, displs) + !! ! send back the whole wkomegai1 array to other nodes + !! call comms_bcast(wkomegai1(1), num_kpts) ! Refine optimal subspace at k points w/ non-frozen states do nkp_loc = 1, counts(my_node_id) @@ -1791,10 +1809,10 @@ subroutine dis_extract() end if !RS: if (lsitesymmetry) then !RS: - call sitesym_dis_extract_symmetry(nkp, ndimwin(nkp), czmat_in_loc, lambda, u_matrix_opt) !RS: + call sitesym_dis_extract_symmetry(nkp, ndimwin(nkp), czmat_in_loc(:, :, nkp_loc), lambda, u_matrix_opt_loc(:, :, nkp_loc)) !RS: do j = 1, num_wann !RS: - wkomegai1_loc(nkp_loc) = wkomegai1(nkp_loc) - real(lambda(j, j), kind=dp) !RS: + wkomegai1_loc(nkp_loc) = wkomegai1_loc(nkp_loc) - real(lambda(j, j), kind=dp) !RS: enddo !RS: else !RS: if (num_wann .gt. ndimfroz(nkp)) then @@ -1875,18 +1893,17 @@ subroutine dis_extract() enddo ! [Loop over k points (nkp)] - if (lsitesymmetry) call sitesym_symmetrize_u_matrix(num_bands, u_matrix_opt, lwindow) !RS: - - ! send chunks of wkomegai1 to root node - call comms_gatherv(wkomegai1_loc, counts(my_node_id), wkomegai1, counts, displs) - ! send back the whole wkomegai1 array to other nodes - call comms_bcast(wkomegai1(1), num_kpts) + !! ! send chunks of wkomegai1 to root node + !! call comms_gatherv(wkomegai1_loc, counts(my_node_id), wkomegai1, counts, displs) + !! ! send back the whole wkomegai1 array to other nodes + !! call comms_bcast(wkomegai1(1), num_kpts) call comms_allreduce(womegai1, 1, 'SUM') call comms_gatherv(u_matrix_opt_loc, num_bands*num_wann*counts(my_node_id), & u_matrix_opt, num_bands*num_wann*counts, num_bands*num_wann*displs) call comms_bcast(u_matrix_opt(1, 1, 1), num_bands*num_wann*num_kpts) + if (lsitesymmetry) call sitesym_symmetrize_u_matrix(num_bands, u_matrix_opt, lwindow) !RS: if (index(devel_flag, 'compspace') > 0) then if (iter .eq. dis_num_iter) then @@ -1981,7 +1998,16 @@ subroutine dis_extract() if (num_wann .gt. ndimfroz(nkp)) call internal_zmatrix(nkp, nkp_loc, czmat_out_loc(:, :, nkp_loc)) enddo - if (lsitesymmetry) call sitesym_symmetrize_zmatrix(czmat_out_loc, lwindow) !RS: + if (lsitesymmetry) then + call comms_gatherv(czmat_out_loc, num_bands*num_bands*counts(my_node_id), & + czmat_out, num_bands*num_bands*counts, num_bands*num_bands*displs) + call comms_bcast(czmat_out(1, 1, 1), num_bands*num_bands*num_kpts) + call sitesym_symmetrize_zmatrix(czmat_out, lwindow) !RS: + do nkp_loc = 1, counts(my_node_id) + nkp = nkp_loc + displs(my_node_id) + czmat_out_loc(:, :, nkp_loc) = czmat_out(:, :, nkp) + end do + end if call internal_test_convergence() @@ -1996,6 +2022,10 @@ subroutine dis_extract() enddo ! [BIG ITERATION LOOP (iter)] + deallocate (czmat_out, stat=ierr) + if (ierr /= 0) call io_error('Error deallocating czmat_out in dis_extract') + deallocate (czmat_in, stat=ierr) + if (ierr /= 0) call io_error('Error deallocating czmat_in in dis_extract') deallocate (czmat_out_loc, stat=ierr) if (ierr /= 0) call io_error('Error deallocating czmat_out_loc in dis_extract') deallocate (czmat_in_loc, stat=ierr) diff --git a/src/io.F90 b/src/io.F90 index 9c90f7adf..1a0ad5271 100644 --- a/src/io.F90 +++ b/src/io.F90 @@ -32,7 +32,7 @@ module w90_io !! Max column width of input file logical, public, save :: post_proc_flag !! Are we in post processing mode - character(len=10), public, parameter:: w90_version = '3.0.0 ' + character(len=10), public, parameter:: w90_version = '3.1.0 ' !! Label for this version of wannier90 type timing_data @@ -425,13 +425,13 @@ function io_wallclocktime() ! Returns elapsed wall clock time in seconds since its first call ! ! ! !=================================================================== - use w90_constants, only: dp + use w90_constants, only: dp, i64 implicit none real(kind=dp) :: io_wallclocktime - integer :: c0, c1 - integer :: rate + integer(kind=i64) :: c0, c1 + integer(kind=i64) :: rate logical :: first = .true. save first, rate, c0 diff --git a/src/parameters.F90 b/src/parameters.F90 index 8449f5d94..7f3aebb7e 100644 --- a/src/parameters.F90 +++ b/src/parameters.F90 @@ -213,6 +213,15 @@ module w90_parameters ! logical, public, save :: sigma_abc_onlyorb logical, public, save :: transl_inv + ! spin Hall conductivity + logical, public, save :: shc_freq_scan + integer, public, save :: shc_alpha + integer, public, save :: shc_beta + integer, public, save :: shc_gamma + logical, public, save :: shc_bandshift + integer, public, save :: shc_bandshift_firstband + real(kind=dp), public, save :: shc_bandshift_energyshift + logical, public, save :: gyrotropic character(len=120), public, save :: gyrotropic_task integer, public, save :: gyrotropic_kmesh(3) @@ -1057,11 +1066,18 @@ subroutine param_read() call param_get_keyword('kslice_task', found, c_value=kslice_task) if (kslice .and. index(kslice_task, 'fermi_lines') == 0 .and. & index(kslice_task, 'curv') == 0 .and. & - index(kslice_task, 'morb') == 0) call io_error & + index(kslice_task, 'morb') == 0 .and. & + index(kslice_task, 'shc') == 0) call io_error & ('Error: value of kslice_task not recognised in param_read') if (kslice .and. index(kslice_task, 'curv') > 0 .and. & index(kslice_task, 'morb') > 0) call io_error & ("Error: kslice_task cannot include both 'curv' and 'morb'") + if (kslice .and. index(kslice_task, 'shc') > 0 .and. & + index(kslice_task, 'morb') > 0) call io_error & + ("Error: kslice_task cannot include both 'shc' and 'morb'") + if (kslice .and. index(kslice_task, 'shc') > 0 .and. & + index(kslice_task, 'curv') > 0) call io_error & + ("Error: kslice_task cannot include both 'shc' and 'curv'") kslice_2dkmesh(1:2) = 50 call param_get_vector_length('kslice_2dkmesh', found, length=i) @@ -1153,7 +1169,8 @@ subroutine param_read() if (berry .and. .not. found) call io_error & ('Error: berry=T and berry_task is not set') if (berry .and. index(berry_task, 'ahc') == 0 .and. index(berry_task, 'morb') == 0 & - .and. index(berry_task, 'kubo') == 0 .and. index(berry_task, 'sc') == 0) call io_error & + .and. index(berry_task, 'kubo') == 0 .and. index(berry_task, 'sc') == 0 & + .and. index(berry_task, 'shc') == 0) call io_error & ('Error: value of berry_task not recognised in param_read') ! Stepan @@ -1277,6 +1294,42 @@ subroutine param_read() call param_get_keyword('scissors_shift', found, & r_value=scissors_shift) + shc_freq_scan = .false. + call param_get_keyword('shc_freq_scan', found, l_value=shc_freq_scan) + + shc_alpha = 1 + call param_get_keyword('shc_alpha', found, i_value=shc_alpha) + if (found .and. (shc_alpha < 1 .or. shc_alpha > 3)) call io_error & + ('Error: shc_alpha must be 1, 2 or 3') + + shc_beta = 2 + call param_get_keyword('shc_beta', found, i_value=shc_beta) + if (found .and. (shc_beta < 1 .or. shc_beta > 3)) call io_error & + ('Error: shc_beta must be 1, 2 or 3') + + shc_gamma = 3 + call param_get_keyword('shc_gamma', found, i_value=shc_gamma) + if (found .and. (shc_gamma < 1 .or. shc_gamma > 3)) call io_error & + ('Error: shc_gamma must be 1, 2 or 3') + + shc_bandshift = .false. + call param_get_keyword('shc_bandshift', found, l_value=shc_bandshift) + shc_bandshift = shc_bandshift .and. berry .and. .not. (index(berry_task, 'shc') == 0) + if ((abs(scissors_shift) > 1.0e-7_dp) .and. shc_bandshift) & + call io_error('Error: shc_bandshift and scissors_shift cannot be used simultaneously') + + shc_bandshift_firstband = 0 + call param_get_keyword('shc_bandshift_firstband', found, i_value=shc_bandshift_firstband) + if (shc_bandshift .and. (.not. found)) & + call io_error('Error: shc_bandshift required but no shc_bandshift_firstband provided') + if ((shc_bandshift_firstband < 1) .and. found) & + call io_error('Error: shc_bandshift_firstband must >= 1') + + shc_bandshift_energyshift = 0._dp + call param_get_keyword('shc_bandshift_energyshift', found, r_value=shc_bandshift_energyshift) + if (shc_bandshift .and. (.not. found)) & + call io_error('Error: shc_bandshift required but no shc_bandshift_energyshift provided') + spin_moment = .false. call param_get_keyword('spin_moment', found, & l_value=spin_moment) @@ -1310,8 +1363,11 @@ subroutine param_read() call param_get_keyword('kpath_task', found, c_value=kpath_task) if (kpath .and. index(kpath_task, 'bands') == 0 .and. & index(kpath_task, 'curv') == 0 .and. & - index(kpath_task, 'morb') == 0) call io_error & + index(kpath_task, 'morb') == 0 .and. & + index(kpath_task, 'shc') == 0) call io_error & ('Error: value of kpath_task not recognised in param_read') + if (bands_num_spec_points == 0 .and. kpath) & + call io_error('Error: a kpath plot has been requested but there is no kpoint_path block') kpath_num_points = 100 call param_get_keyword('kpath_num_points', found, & @@ -1323,8 +1379,12 @@ subroutine param_read() call param_get_keyword('kpath_bands_colour', found, & c_value=kpath_bands_colour) if (kpath .and. index(kpath_bands_colour, 'none') == 0 .and. & - index(kpath_bands_colour, 'spin') == 0) call io_error & + index(kpath_bands_colour, 'spin') == 0 .and. & + index(kpath_bands_colour, 'shc') == 0) call io_error & ('Error: value of kpath_bands_colour not recognised in param_read') + if (kpath .and. index(kpath_task, 'shc') > 0 .and. & + index(kpath_task, 'spin') > 0) call io_error & + ("Error: kpath_task cannot include both 'shc' and 'spin'") ! set to a negative default value num_valence_bands = -99 @@ -2159,7 +2219,6 @@ subroutine param_read() ! Projections auto_projections = .false. call param_get_keyword('auto_projections', found, l_value=auto_projections) - if (auto_projections .and. spinors) call io_error('Error: Cannot automatically generate spinor projections.') num_proj = 0 call param_get_block_length('projections', found, i_temp) ! check to see that there are no unrecognised keywords @@ -3097,6 +3156,11 @@ subroutine param_postw90_write else write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Plot orbital magnetisation contribution :', ' F', '|' endif + if (index(kpath_task, 'shc') > 0) then + write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Plot spin Hall conductivity contribution :', ' T', '|' + else + write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Plot spin Hall conductivity contribution :', ' F', '|' + endif write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Property used to colour code the bands :', trim(kpath_bands_colour), '|' write (stdout, '(1x,a78)') '*----------------------------------------------------------------------------*' write (stdout, '(1x,a78)') '| K-space path sections: |' @@ -3131,6 +3195,11 @@ subroutine param_postw90_write else write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Plot orbital magnetisation contribution :', ' F', '|' endif + if (index(kslice_task, 'shc') > 0) then + write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Plot spin Hall conductivity contribution :', ' T', '|' + else + write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Plot spin Hall conductivity contribution :', ' F', '|' + endif write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Property used to colour code the lines :', & trim(kslice_fermi_lines_colour), '|' write (stdout, '(1x,a78)') '| 2D slice parameters (in reduced coordinates): |' @@ -3160,11 +3229,16 @@ subroutine param_postw90_write else write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Compute Shift Current :', ' F', '|' endif - if (index(berry_task, 'kubo') > 0) then + if (index(berry_task, 'morb') > 0) then write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Compute Orbital Magnetisation :', ' T', '|' else write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Compute Orbital Magnetisation :', ' F', '|' endif + if (index(berry_task, 'shc') > 0) then + write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Compute Spin Hall Conductivity :', ' T', '|' + else + write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Compute Spin Hall Conductivity :', ' F', '|' + endif write (stdout, '(1x,a46,10x,f8.3,13x,a1)') '| Lower frequency for optical responses :', kubo_freq_min, '|' write (stdout, '(1x,a46,10x,f8.3,13x,a1)') '| Upper frequency for optical responses :', kubo_freq_max, '|' write (stdout, '(1x,a46,10x,f8.3,13x,a1)') '| Step size for optical responses :', kubo_freq_step, '|' @@ -3362,13 +3436,11 @@ subroutine param_write_header write (stdout, *) ' | |' write (stdout, *) ' | Please cite |' write (stdout, *) ' | |' - write (stdout, *) ' | [ref] "An updated version of Wannier90: |' - write (stdout, *) ' | A Tool for Obtaining Maximally Localised |' - write (stdout, *) ' | Wannier Functions", A. A. Mostofi, |' - write (stdout, *) ' | J. R. Yates, G. Pizzi, Y. S. Lee, |' - write (stdout, *) ' | I. Souza, D. Vanderbilt and N. Marzari, |' - write (stdout, *) ' | Comput. Phys. Commun. 185, 2309 (2014) |' - write (stdout, *) ' | http://dx.doi.org/10.1016/j.cpc.2014.05.003|' + write (stdout, *) ' | [ref] "Wannier90 as a community code: |' + write (stdout, *) ' | new features and applications", |' + write (stdout, *) ' | G. Pizzi et al., J. Phys. Cond. Matt. 32, |' + write (stdout, *) ' | 165902 (2020). |' + write (stdout, *) ' | http://doi.org/10.1088/1361-648X/ab51ff |' write (stdout, *) ' | |' write (stdout, *) ' | in any publications arising from the use of |' write (stdout, *) ' | this code. For the method please cite |' @@ -3384,11 +3456,11 @@ subroutine param_write_header write (stdout, *) ' | Phys. Rev. B 65 035109 (2001) |' write (stdout, *) ' | |' write (stdout, *) ' | |' - write (stdout, *) ' | Copyright (c) 1996-2019 |' + write (stdout, *) ' | Copyright (c) 1996-2020 |' write (stdout, *) ' | The Wannier90 Developer Group and |' write (stdout, *) ' | individual contributors |' write (stdout, *) ' | |' - write (stdout, *) ' | Release: ', adjustl(w90_version), ' 27th February 2019 |' + write (stdout, *) ' | Release: ', adjustl(w90_version), ' 5th March 2020 |' write (stdout, *) ' | |' write (stdout, *) ' | This program is free software; you can |' write (stdout, *) ' | redistribute it and/or modify it under the terms |' @@ -3689,6 +3761,9 @@ subroutine param_write_chkpt(chkpt) !! Write checkpoint file !! IMPORTANT! If you change the chkpt format, adapt !! accordingly also the w90chk2chk.x utility! + !! Also, note that this routine writes the u_matrix and the m_matrix - in parallel + !! mode these are however stored in distributed form in, e.g., u_matrix_loc only, so + !! if you are changing the u_matrix, remember to gather it from u_matrix_loc first! !=================================================! use w90_io, only: io_file_unit, io_date, seedname @@ -6123,6 +6198,14 @@ subroutine param_dist call comms_bcast(spin_kmesh_spacing, 1) call comms_bcast(spin_kmesh(1), 3) call comms_bcast(wanint_kpoint_file, 1) +! Junfeng Qiao + call comms_bcast(shc_freq_scan, 1) + call comms_bcast(shc_alpha, 1) + call comms_bcast(shc_beta, 1) + call comms_bcast(shc_gamma, 1) + call comms_bcast(shc_bandshift, 1) + call comms_bcast(shc_bandshift_firstband, 1) + call comms_bcast(shc_bandshift_energyshift, 1) call comms_bcast(devel_flag, len(devel_flag)) call comms_bcast(spin_moment, 1) @@ -6231,6 +6314,7 @@ subroutine param_dist call comms_bcast(lfixstep, 1) call comms_bcast(lsitesymmetry, 1) call comms_bcast(frozen_states, 1) + call comms_bcast(symmetrize_eps, 1) !vv: Constrained centres call comms_bcast(slwf_num, 1) diff --git a/src/plot.F90 b/src/plot.F90 index 4d6ad709c..b9a5c39ac 100644 --- a/src/plot.F90 +++ b/src/plot.F90 @@ -48,14 +48,15 @@ subroutine plot_main() ! Print the header only if there is something to plot if (bands_plot .or. dos_plot .or. fermi_surface_plot .or. write_hr .or. & - wannier_plot .or. write_u_matrices) then + wannier_plot .or. write_u_matrices .or. write_tb) then write (stdout, '(1x,a)') '*---------------------------------------------------------------------------*' write (stdout, '(1x,a)') '| PLOTTING |' write (stdout, '(1x,a)') '*---------------------------------------------------------------------------*' write (stdout, *) end if - if (bands_plot .or. dos_plot .or. fermi_surface_plot .or. write_hr) then + if (bands_plot .or. dos_plot .or. fermi_surface_plot .or. write_hr .or. & + write_tb) then ! Check if the kmesh includes the gamma point have_gamma = .false. do nkp = 1, num_kpts @@ -353,7 +354,7 @@ subroutine plot_interpolate_bands if (use_ws_distance) then do j = 1, num_wann do i = 1, num_wann - do ideg = 1, wdist_ndeg(j, i, irpt) + do ideg = 1, wdist_ndeg(i, j, irpt) rdotk = twopi*dot_product(plot_kpoint(:, loop_kpt), & real(irdist_ws(:, ideg, i, j, irpt), dp)) fac = cmplx(cos(rdotk), sin(rdotk), dp)/real(wdist_ndeg(i, j, irpt), dp) diff --git a/src/postw90/berry.F90 b/src/postw90/berry.F90 index a0f0e0f28..cf82bb9ae 100644 --- a/src/postw90/berry.F90 +++ b/src/postw90/berry.F90 @@ -24,6 +24,7 @@ module w90_berry !! * LVTS12 = PRB 85, 014435 (2012) (orbital magnetization and AHC) !! * CTVR06 = PRB 74, 024408 (2006) ( " " ) !! * IATS18 = arXiv:1804.04030 (2018) (nonlinear shift current) + !! * QZYZ18 = PRB 98, 214402 (2018) (spin Hall conductivity - SHC) ! --------------------------------------------------------------- ! ! * Undocumented, works for limited purposes only: @@ -35,8 +36,8 @@ module w90_berry private - public :: berry_main, berry_get_imf_klist, berry_get_imfgh_klist, berry_get_sc_klist ! ,& -! berry_alpha_S,berry_alpha_beta_S,berry_beta_S + public :: berry_main, berry_get_imf_klist, berry_get_imfgh_klist, berry_get_sc_klist, & + berry_get_shc_klist!, berry_alpha_S, berry_alpha_beta_S, berry_beta_S ! Pseudovector <--> Antisymmetric tensor ! @@ -78,6 +79,7 @@ subroutine berry_main !! (ii) Complex optical conductivity (Kubo-Greenwood) & JDOS !! (iii) Orbital magnetization !! (iv) Nonlinear shift current + !! (v) Spin Hall conductivity ! ! !============================================================! @@ -94,9 +96,13 @@ subroutine berry_main wanint_kpoint_file, cell_volume, transl_inv, & berry_task, berry_curv_unit, spin_decomp, & kubo_nfreq, kubo_freq_list, nfermi, & - fermi_energy_list + fermi_energy_list, shc_freq_scan, & + kubo_adpt_smr, kubo_adpt_smr_fac, & + kubo_adpt_smr_max, kubo_smr_fixed_en_width, & + scissors_shift, num_valence_bands, & + shc_bandshift, shc_bandshift_firstband, shc_bandshift_energyshift use w90_get_oper, only: get_HH_R, get_AA_R, get_BB_R, get_CC_R, & - get_SS_R + get_SS_R, get_SHC_R real(kind=dp), allocatable :: adkpt(:, :) @@ -135,13 +141,21 @@ subroutine berry_main real(kind=dp), allocatable :: jdos_k_spn(:, :) real(kind=dp), allocatable :: jdos_spn(:, :) + ! Spin Hall conductivity + real(kind=dp), allocatable :: shc_fermi(:), shc_k_fermi(:) + complex(kind=dp), allocatable :: shc_freq(:), shc_k_freq(:) + ! for fermi energy scan, adaptive kmesh + real(kind=dp), allocatable :: shc_k_fermi_dummy(:) + real(kind=dp) :: kweight, kweight_adpt, kpt(3), kpt_ad(3), & db1, db2, db3, fac, freq, rdum, vdum(3) integer :: n, i, j, k, jk, ikpt, if, ispn, ierr, loop_x, loop_y, loop_z, & loop_xyz, loop_adpt, adpt_counter_list(nfermi), ifreq, & file_unit - character(len=24) :: file_name - logical :: eval_ahc, eval_morb, eval_kubo, not_scannable, eval_sc + character(len=120) :: file_name + logical :: eval_ahc, eval_morb, eval_kubo, not_scannable, eval_sc, eval_shc + logical :: ladpt_kmesh + logical :: ladpt(nfermi) if (nfermi == 0) call io_error( & 'Must specify one or more Fermi levels when berry=true') @@ -158,10 +172,12 @@ subroutine berry_main eval_morb = .false. eval_kubo = .false. eval_sc = .false. + eval_shc = .false. if (index(berry_task, 'ahc') > 0) eval_ahc = .true. if (index(berry_task, 'morb') > 0) eval_morb = .true. if (index(berry_task, 'kubo') > 0) eval_kubo = .true. if (index(berry_task, 'sc') > 0) eval_sc = .true. + if (index(berry_task, 'shc') > 0) eval_shc = .true. ! Wannier matrix elements, allocations and initializations ! @@ -184,7 +200,7 @@ subroutine berry_main ! List here berry_tasks that assume nfermi=1 ! - not_scannable = eval_kubo + not_scannable = eval_kubo .or. (eval_shc .and. shc_freq_scan) if (not_scannable .and. nfermi .ne. 1) call io_error( & 'The berry_task(s) you chose require that you specify a single ' & //'Fermi energy: scanning the Fermi energy is not implemented') @@ -224,6 +240,29 @@ subroutine berry_main sc_list = 0.0_dp endif + if (eval_shc) then + call get_HH_R + call get_AA_R + call get_SS_R + call get_SHC_R + + if (shc_freq_scan) then + allocate (shc_freq(kubo_nfreq)) + allocate (shc_k_freq(kubo_nfreq)) + shc_freq = 0.0_dp + shc_k_freq = 0.0_dp + else + allocate (shc_fermi(nfermi)) + allocate (shc_k_fermi(nfermi)) + allocate (shc_k_fermi_dummy(nfermi)) + shc_fermi = 0.0_dp + shc_k_fermi = 0.0_dp + !only used for fermiscan & adpt kmesh + shc_k_fermi_dummy = 0.0_dp + adpt_counter_list = 0 + endif + endif + if (on_root) then write (stdout, '(/,/,1x,a)') & @@ -251,6 +290,15 @@ subroutine berry_main if (eval_sc) write (stdout, '(/,3x,a)') & '* Shift current' + if (eval_shc) then + write (stdout, '(/,3x,a)') '* Spin Hall Conductivity' + if (shc_freq_scan) then + write (stdout, '(/,3x,a)') ' Frequency scan' + else + write (stdout, '(/,3x,a)') ' Fermi energy scan' + endif + endif + if (transl_inv) then if (eval_morb) & call io_error('transl_inv=T disabled for morb') @@ -324,6 +372,7 @@ subroutine berry_main ! if (eval_ahc) then call berry_get_imf_klist(kpt, imf_k_list) + ladpt = .false. do if = 1, nfermi vdum(1) = sum(imf_k_list(:, 1, if)) vdum(2) = sum(imf_k_list(:, 2, if)) @@ -332,18 +381,25 @@ subroutine berry_main rdum = sqrt(dot_product(vdum, vdum)) if (rdum > berry_curv_adpt_kmesh_thresh) then adpt_counter_list(if) = adpt_counter_list(if) + 1 - do loop_adpt = 1, berry_curv_adpt_kmesh**3 - ! Using imf_k_list here would corrupt values for other - ! frequencies, hence dummy. Only if-th element is used - call berry_get_imf_klist(kpt(:) + adkpt(:, loop_adpt), & - imf_k_list_dummy) - imf_list(:, :, if) = imf_list(:, :, if) & - + imf_k_list_dummy(:, :, if)*kweight_adpt - end do + ladpt(if) = .true. else imf_list(:, :, if) = imf_list(:, :, if) + imf_k_list(:, :, if)*kweight endif enddo + if (any(ladpt)) then + do loop_adpt = 1, berry_curv_adpt_kmesh**3 + ! Using imf_k_list here would corrupt values for other + ! frequencies, hence dummy. Only if-th element is used + call berry_get_imf_klist(kpt(:) + adkpt(:, loop_adpt), & + imf_k_list_dummy, ladpt=ladpt) + do if = 1, nfermi + if (ladpt(if)) then + imf_list(:, :, if) = imf_list(:, :, if) & + + imf_k_list_dummy(:, :, if)*kweight_adpt + endif + enddo + end do + endif end if if (eval_morb) then @@ -378,6 +434,55 @@ subroutine berry_main ! ! ***END COPY OF CODE BLOCK 1*** + if (eval_shc) then + ! print calculation progress, from 0%, 10%, ... to 100% + ! Note the 1st call to berry_get_shc_klist will be much longer + ! than later calls due to the time spent on + ! berry_get_shc_klist -> wham_get_eig_deleig -> + ! pw90common_fourier_R_to_k -> ws_translate_dist + call berry_print_progress(loop_xyz, 1, num_int_kpts_on_node(my_node_id), 1) + if (.not. shc_freq_scan) then + call berry_get_shc_klist(kpt, shc_k_fermi=shc_k_fermi) + !check whether needs to tigger adpt kmesh or not. + !Since the calculated shc_k at one Fermi energy can be reused + !by all the Fermi energies, if we find out that at a specific + !Fermi energy shc_k(if) > thresh, then we will update shc_k at + !all the Fermi energies as well. + !This also avoids repeated calculation if shc_k(if) > thresh + !is satisfied at more than one Fermi energy. + ladpt_kmesh = .false. + !if adpt_kmesh==1, no need to calculate on the same kpt again. + !This happens if adpt_kmesh==1 while adpt_kmesh_thresh is low. + if (berry_curv_adpt_kmesh > 1) then + do if = 1, nfermi + rdum = abs(shc_k_fermi(if)) + if (berry_curv_unit == 'bohr2') rdum = rdum/bohr**2 + if (rdum > berry_curv_adpt_kmesh_thresh) then + adpt_counter_list(1) = adpt_counter_list(1) + 1 + ladpt_kmesh = .true. + exit + endif + enddo + else + ladpt_kmesh = .false. + end if + if (ladpt_kmesh) then + do loop_adpt = 1, berry_curv_adpt_kmesh**3 + !Using shc_k here would corrupt values for other + !kpt, hence dummy. Only if-th element is used. + call berry_get_shc_klist(kpt(:) + adkpt(:, loop_adpt), & + shc_k_fermi=shc_k_fermi_dummy) + shc_fermi = shc_fermi + kweight_adpt*shc_k_fermi_dummy + end do + else + shc_fermi = shc_fermi + kweight*shc_k_fermi + end if + else ! freq_scan, no adaptive kmesh + call berry_get_shc_klist(kpt, shc_k_freq=shc_k_freq) + shc_freq = shc_freq + kweight*shc_k_freq + end if + end if + end do !loop_xyz else ! Do not read 'kpoint.dat'. Loop over a regular grid in the full BZ @@ -399,6 +504,7 @@ subroutine berry_main ! if (eval_ahc) then call berry_get_imf_klist(kpt, imf_k_list) + ladpt = .false. do if = 1, nfermi vdum(1) = sum(imf_k_list(:, 1, if)) vdum(2) = sum(imf_k_list(:, 2, if)) @@ -407,18 +513,25 @@ subroutine berry_main rdum = sqrt(dot_product(vdum, vdum)) if (rdum > berry_curv_adpt_kmesh_thresh) then adpt_counter_list(if) = adpt_counter_list(if) + 1 - do loop_adpt = 1, berry_curv_adpt_kmesh**3 - ! Using imf_k_list here would corrupt values for other - ! frequencies, hence dummy. Only if-th element is used - call berry_get_imf_klist(kpt(:) + adkpt(:, loop_adpt), & - imf_k_list_dummy) - imf_list(:, :, if) = imf_list(:, :, if) & - + imf_k_list_dummy(:, :, if)*kweight_adpt - end do + ladpt(if) = .true. else imf_list(:, :, if) = imf_list(:, :, if) + imf_k_list(:, :, if)*kweight endif enddo + if (any(ladpt)) then + do loop_adpt = 1, berry_curv_adpt_kmesh**3 + ! Using imf_k_list here would corrupt values for other + ! frequencies, hence dummy. Only if-th element is used + call berry_get_imf_klist(kpt(:) + adkpt(:, loop_adpt), & + imf_k_list_dummy, ladpt=ladpt) + do if = 1, nfermi + if (ladpt(if)) then + imf_list(:, :, if) = imf_list(:, :, if) & + + imf_k_list_dummy(:, :, if)*kweight_adpt + endif + enddo + end do + endif end if if (eval_morb) then @@ -453,6 +566,55 @@ subroutine berry_main ! ! ***END CODE BLOCK 1*** + if (eval_shc) then + ! print calculation progress, from 0%, 10%, ... to 100% + ! Note the 1st call to berry_get_shc_klist will be much longer + ! than later calls due to the time spent on + ! berry_get_shc_klist -> wham_get_eig_deleig -> + ! pw90common_fourier_R_to_k -> ws_translate_dist + call berry_print_progress(loop_xyz, my_node_id, PRODUCT(berry_kmesh) - 1, num_nodes) + if (.not. shc_freq_scan) then + call berry_get_shc_klist(kpt, shc_k_fermi=shc_k_fermi) + !check whether needs to tigger adpt kmesh or not. + !Since the calculated shc_k at one Fermi energy can be reused + !by all the Fermi energies, if we find out that at a specific + !Fermi energy shc_k(if) > thresh, then we will update shc_k at + !all the Fermi energies as well. + !This also avoids repeated calculation if shc_k(if) > thresh + !is satisfied at more than one Fermi energy. + ladpt_kmesh = .false. + !if adpt_kmesh==1, no need to calculate on the same kpt again. + !This happens if adpt_kmesh==1 while adpt_kmesh_thresh is low. + if (berry_curv_adpt_kmesh > 1) then + do if = 1, nfermi + rdum = abs(shc_k_fermi(if)) + if (berry_curv_unit == 'bohr2') rdum = rdum/bohr**2 + if (rdum > berry_curv_adpt_kmesh_thresh) then + adpt_counter_list(1) = adpt_counter_list(1) + 1 + ladpt_kmesh = .true. + exit + endif + enddo + else + ladpt_kmesh = .false. + end if + if (ladpt_kmesh) then + do loop_adpt = 1, berry_curv_adpt_kmesh**3 + !Using shc_k here would corrupt values for other + !kpt, hence dummy. Only if-th element is used. + call berry_get_shc_klist(kpt(:) + adkpt(:, loop_adpt), & + shc_k_fermi=shc_k_fermi_dummy) + shc_fermi = shc_fermi + kweight_adpt*shc_k_fermi_dummy + end do + else + shc_fermi = shc_fermi + kweight*shc_k_fermi + end if + else ! freq_scan, no adaptive kmesh + call berry_get_shc_klist(kpt, shc_k_freq=shc_k_freq) + shc_freq = shc_freq + kweight*shc_k_freq + end if + end if + end do !loop_xyz end if !wanint_kpoint_file @@ -485,6 +647,15 @@ subroutine berry_main call comms_reduce(sc_list(1, 1, 1), 3*6*kubo_nfreq, 'SUM') end if + if (eval_shc) then + if (shc_freq_scan) then + call comms_reduce(shc_freq(1), kubo_nfreq, 'SUM') + else + call comms_reduce(shc_fermi(1), nfermi, 'SUM') + call comms_reduce(adpt_counter_list(1), nfermi, 'SUM') + end if + end if + if (on_root) then if (timing_level > 1) call io_stopwatch('berry: k-interpolation', 2) @@ -517,6 +688,56 @@ subroutine berry_main 100*real(adpt_counter_list(1), dp)/product(berry_kmesh), '%)' endif endif + elseif (eval_shc) then + if (berry_curv_adpt_kmesh .ne. 1) then + if (.not. wanint_kpoint_file) write (stdout, '(1x,a28,3(i0,1x))') & + 'Regular interpolation grid: ', berry_kmesh + if (.not. shc_freq_scan) then + write (stdout, '(1x,a28,3(i0,1x))') & + 'Adaptive refinement grid: ', & + berry_curv_adpt_kmesh, berry_curv_adpt_kmesh, berry_curv_adpt_kmesh + if (berry_curv_unit == 'ang2') then + write (stdout, '(1x,a28,f12.2,a)') & + 'Refinement threshold: ', & + berry_curv_adpt_kmesh_thresh, ' Ang^2' + elseif (berry_curv_unit == 'bohr2') then + write (stdout, '(1x,a28,f12.2,a)') & + 'Refinement threshold: ', & + berry_curv_adpt_kmesh_thresh, ' bohr^2' + endif + if (wanint_kpoint_file) then + write (stdout, '(1x,a30,i8,a,f6.2,a)') & + ' Points triggering refinement: ', adpt_counter_list(1), '(', & + 100*real(adpt_counter_list(1), dp)/sum(num_int_kpts_on_node), '%)' + else + write (stdout, '(1x,a30,i8,a,f6.2,a)') & + ' Points triggering refinement: ', adpt_counter_list(1), '(', & + 100*real(adpt_counter_list(1), dp)/product(berry_kmesh), '%)' + endif + endif + else + if (.not. wanint_kpoint_file) write (stdout, '(1x,a20,3(i0,1x))') & + 'Interpolation grid: ', berry_kmesh(1:3) + endif + write (stdout, '(a)') '' + if (kubo_adpt_smr) then + write (stdout, '(1x,a)') 'Using adaptive smearing' + write (stdout, '(7x,a,f8.3)') 'adaptive smearing prefactor ', kubo_adpt_smr_fac + write (stdout, '(7x,a,f8.3,a)') 'adaptive smearing max width ', kubo_adpt_smr_max, ' eV' + else + write (stdout, '(1x,a)') 'Using fixed smearing' + write (stdout, '(7x,a,f8.3,a)') 'fixed smearing width ', & + kubo_smr_fixed_en_width, ' eV' + endif + write (stdout, '(a)') '' + if (abs(scissors_shift) > 1.0e-7_dp) then + write (stdout, '(1X,A,I0,A,G18.10,A)') "Using scissors_shift to shift energy bands with index > ", & + num_valence_bands, " by ", scissors_shift, " eV." + endif + if (shc_bandshift) then + write (stdout, '(1X,A,I0,A,G18.10,A)') "Using shc_bandshift to shift energy bands with index >= ", & + shc_bandshift_firstband, " by ", shc_bandshift_energyshift, " eV." + endif else if (.not. wanint_kpoint_file) write (stdout, '(1x,a20,3(i0,1x))') & 'Interpolation grid: ', berry_kmesh(1:3) @@ -870,11 +1091,72 @@ subroutine berry_main endif + ! -----------------------! + ! Spin Hall conductivity ! + ! -----------------------! + ! + if (eval_shc) then + ! + ! Convert to the unit: (hbar/e) S/cm + ! at this point, we need to + ! (i) multiply -e^2/hbar/(V*N_k) as in the QZYZ18 Eq.(5), + ! note 1/N_k has already been applied by the kweight + ! (ii) convert charge current to spin current: + ! divide the result by -e and multiply hbar/2 to + ! recover the spin current, so the overall + ! effect is -hbar/2/e + ! (iii) multiply 1e8 to convert it to the unit S/cm + ! So, the overall factor is + ! fac = 1.0e8 * e^2 / hbar / V / 2.0 + ! and the final unit of spin Hall conductivity is (hbar/e)S/cm + ! + fac = 1.0e8_dp*elem_charge_SI**2/(hbar_SI*cell_volume)/2.0_dp + if (shc_freq_scan) then + shc_freq = shc_freq*fac + else + shc_fermi = shc_fermi*fac + endif + ! + write (stdout, '(/,1x,a)') & + '----------------------------------------------------------' + write (stdout, '(1x,a)') & + 'Output data files related to Spin Hall conductivity:' + write (stdout, '(1x,a)') & + '----------------------------------------------------------' + ! + if (.not. shc_freq_scan) then + file_name = trim(seedname)//'-shc-fermiscan'//'.dat' + else + file_name = trim(seedname)//'-shc-freqscan'//'.dat' + endif + file_name = trim(file_name) + file_unit = io_file_unit() + write (stdout, '(/,3x,a)') '* '//file_name + open (file_unit, FILE=file_name, STATUS='UNKNOWN', FORM='FORMATTED') + if (.not. shc_freq_scan) then + write (file_unit, '(a,3x,a,3x,a)') & + '#No.', 'Fermi energy(eV)', 'SHC((hbar/e)*S/cm)' + do n = 1, nfermi + write (file_unit, '(I4,1x,F12.6,1x,E17.8)') & + n, fermi_energy_list(n), shc_fermi(n) + enddo + else + write (file_unit, '(a,3x,a,3x,a,3x,a)') '#No.', 'Frequency(eV)', & + 'Re(sigma)((hbar/e)*S/cm)', 'Im(sigma)((hbar/e)*S/cm)' + do n = 1, kubo_nfreq + write (file_unit, '(I4,1x,F12.6,1x,1x,2(E17.8,1x))') n, & + real(kubo_freq_list(n), dp), real(shc_freq(n), dp), aimag(shc_freq(n)) + enddo + endif + close (file_unit) + + endif + end if !on_root end subroutine berry_main - subroutine berry_get_imf_klist(kpt, imf_k_list, occ) + subroutine berry_get_imf_klist(kpt, imf_k_list, occ, ladpt) !============================================================! ! ! !! Calculates the Berry curvature traced over the occupied @@ -887,16 +1169,21 @@ subroutine berry_get_imf_klist(kpt, imf_k_list, occ) real(kind=dp), intent(in) :: kpt(3) real(kind=dp), intent(out), dimension(:, :, :) :: imf_k_list real(kind=dp), intent(in), optional, dimension(:) :: occ + logical, intent(in), optional, dimension(:) :: ladpt if (present(occ)) then call berry_get_imfgh_klist(kpt, imf_k_list, occ=occ) else - call berry_get_imfgh_klist(kpt, imf_k_list) + if (present(ladpt)) then + call berry_get_imfgh_klist(kpt, imf_k_list, ladpt=ladpt) + else + call berry_get_imfgh_klist(kpt, imf_k_list) + endif endif end subroutine berry_get_imf_klist - subroutine berry_get_imfgh_klist(kpt, imf_k_list, img_k_list, imh_k_list, occ) + subroutine berry_get_imfgh_klist(kpt, imf_k_list, img_k_list, imh_k_list, occ, ladpt) !=========================================================! ! !! Calculates the three quantities needed for the orbital @@ -929,6 +1216,7 @@ subroutine berry_get_imfgh_klist(kpt, imf_k_list, img_k_list, imh_k_list, occ) real(kind=dp), intent(out), dimension(:, :, :), optional & :: imf_k_list, img_k_list, imh_k_list real(kind=dp), intent(in), optional, dimension(:) :: occ + logical, intent(in), optional, dimension(:) :: ladpt complex(kind=dp), allocatable :: HH(:, :) complex(kind=dp), allocatable :: UU(:, :) @@ -943,6 +1231,7 @@ subroutine berry_get_imfgh_klist(kpt, imf_k_list, img_k_list, imh_k_list, occ) real(kind=dp) :: eig(num_wann) integer :: i, j, ife, nfermi_loc real(kind=dp) :: s + logical :: todo(nfermi) ! Temporary space for matrix products complex(kind=dp), allocatable, dimension(:, :, :) :: tmp @@ -953,6 +1242,12 @@ subroutine berry_get_imfgh_klist(kpt, imf_k_list, img_k_list, imh_k_list, occ) nfermi_loc = nfermi endif + if (present(ladpt)) then + todo = ladpt + else + todo = .true. + endif + allocate (HH(num_wann, num_wann)) allocate (UU(num_wann, num_wann)) allocate (f_list(num_wann, num_wann, nfermi_loc)) @@ -979,23 +1274,25 @@ subroutine berry_get_imfgh_klist(kpt, imf_k_list, img_k_list, imh_k_list, occ) ! Trace formula for -2Im[f], Eq.(51) LVTS12 ! do ife = 1, nfermi_loc - do i = 1, 3 - ! - ! J0 term (Omega_bar term of WYSV06) - imf_k_list(1, i, ife) = & - utility_re_tr_prod(f_list(:, :, ife), OOmega(:, :, i)) - ! - ! J1 term (DA term of WYSV06) - imf_k_list(2, i, ife) = -2.0_dp* & - ( & - utility_im_tr_prod(AA(:, :, alpha_A(i)), JJp_list(:, :, ife, beta_A(i))) & - + utility_im_tr_prod(JJm_list(:, :, ife, alpha_A(i)), AA(:, :, beta_A(i))) & - ) - ! - ! J2 term (DD of WYSV06) - imf_k_list(3, i, ife) = -2.0_dp* & - utility_im_tr_prod(JJm_list(:, :, ife, alpha_A(i)), JJp_list(:, :, ife, beta_A(i))) - end do + if (todo(ife)) then + do i = 1, 3 + ! + ! J0 term (Omega_bar term of WYSV06) + imf_k_list(1, i, ife) = & + utility_re_tr_prod(f_list(:, :, ife), OOmega(:, :, i)) + ! + ! J1 term (DA term of WYSV06) + imf_k_list(2, i, ife) = -2.0_dp* & + ( & + utility_im_tr_prod(AA(:, :, alpha_A(i)), JJp_list(:, :, ife, beta_A(i))) & + + utility_im_tr_prod(JJm_list(:, :, ife, alpha_A(i)), AA(:, :, beta_A(i))) & + ) + ! + ! J2 term (DD of WYSV06) + imf_k_list(3, i, ife) = -2.0_dp* & + utility_im_tr_prod(JJm_list(:, :, ife, alpha_A(i)), JJp_list(:, :, ife, beta_A(i))) + end do + endif end do end if @@ -1465,4 +1762,333 @@ subroutine berry_get_sc_klist(kpt, sc_k_list) end subroutine berry_get_sc_klist + subroutine berry_get_shc_klist(kpt, shc_k_fermi, shc_k_freq, shc_k_band) + !====================================================================! + ! ! + ! Contribution from a k-point to the spin Hall conductivity on a list + ! of Fermi energies or a list of frequencies or a list of energy bands + ! sigma_{alpha,beta}^{gamma}(k), alpha, beta, gamma = 1, 2, 3 + ! (x, y, z, respectively) + ! i.e. the Berry curvature-like term of QZYZ18 Eq.(3) & (4). + ! The unit is angstrom^2, similar to that of Berry curvature of AHC. + ! + ! Note the berry_get_js_k() has not been multiplied by hbar/2 (as + ! required by spin operator) and not been divided by hbar (as required + ! by the velocity operator). The second velocity operator has not been + ! divided by hbar as well. But these two hbar required by velocity + ! operators are canceled by the preceding hbar^2 of QZYZ18 Eq.(3). + ! + ! shc_k_fermi: return a list for different Fermi energies + ! shc_k_freq: return a list for different frequencies + ! shc_k_band: return a list for each energy band + ! + ! Junfeng Qiao (18/8/2018) ! + !====================================================================! + + use w90_constants, only: dp, cmplx_0, cmplx_i + use w90_utility, only: utility_rotate + use w90_parameters, only: num_wann, kubo_eigval_max, kubo_nfreq, & + kubo_freq_list, kubo_adpt_smr, kubo_smr_fixed_en_width, & + kubo_adpt_smr_max, kubo_adpt_smr_fac, berry_kmesh, & + fermi_energy_list, nfermi, shc_alpha, shc_beta, shc_gamma, & + shc_bandshift, shc_bandshift_firstband, shc_bandshift_energyshift + use w90_postw90_common, only: pw90common_get_occ, & + pw90common_fourier_R_to_k_vec, pw90common_kmesh_spacing + use w90_wan_ham, only: wham_get_D_h, wham_get_eig_deleig + use w90_get_oper, only: AA_R + !use w90_comms, only: my_node_id + !!! + + ! args + real(kind=dp), intent(in) :: kpt(3) + real(kind=dp), optional, intent(out) :: shc_k_fermi(nfermi) + complex(kind=dp), optional, intent(out) :: shc_k_freq(kubo_nfreq) + real(kind=dp), optional, intent(out) :: shc_k_band(num_wann) + + ! internal vars + logical :: lfreq, lfermi, lband + complex(kind=dp), allocatable :: HH(:, :) + complex(kind=dp), allocatable :: delHH(:, :, :) + complex(kind=dp), allocatable :: UU(:, :) + complex(kind=dp), allocatable :: D_h(:, :, :) + complex(kind=dp), allocatable :: AA(:, :, :) + + complex(kind=dp) :: js_k(num_wann, num_wann) + + ! Adaptive smearing + ! + real(kind=dp) :: del_eig(num_wann, 3), joint_level_spacing, & + eta_smr, Delta_k, vdum(3) + + integer :: n, m, i, ifreq + real(kind=dp) :: eig(num_wann) + real(kind=dp) :: occ_fermi(num_wann, nfermi), occ_freq(num_wann) + complex(kind=dp) :: omega_list(kubo_nfreq) + real(kind=dp) :: omega, rfac + complex(kind=dp) :: prod, cdum, cfac + + allocate (HH(num_wann, num_wann)) + allocate (delHH(num_wann, num_wann, 3)) + allocate (UU(num_wann, num_wann)) + allocate (D_h(num_wann, num_wann, 3)) + allocate (AA(num_wann, num_wann, 3)) + + lfreq = .false. + lfermi = .false. + lband = .false. + if (present(shc_k_freq)) then + shc_k_freq = 0.0_dp + lfreq = .true. + endif + if (present(shc_k_fermi)) then + shc_k_fermi = 0.0_dp + lfermi = .true. + endif + if (present(shc_k_band)) then + shc_k_band = 0.0_dp + lband = .true. + endif + + call wham_get_eig_deleig(kpt, eig, del_eig, HH, delHH, UU) + call wham_get_D_h(delHH, UU, eig, D_h) + + ! Here I apply a scissor operator to the conduction bands, if required in the input + if (shc_bandshift) then + eig(shc_bandshift_firstband:) = eig(shc_bandshift_firstband:) + shc_bandshift_energyshift + end if + + call pw90common_fourier_R_to_k_vec(kpt, AA_R, OO_true=AA) + do i = 1, 3 + AA(:, :, i) = utility_rotate(AA(:, :, i), UU, num_wann) + enddo + AA = AA + cmplx_i*D_h ! Eq.(25) WYSV06 + + call berry_get_js_k(kpt, eig, del_eig(:, shc_alpha), & + D_h(:, :, shc_alpha), UU, js_k) + + ! adpt_smr only works with berry_kmesh, so do not use + ! adpt_smr in kpath or kslice plots. + if (kubo_adpt_smr) then + Delta_k = pw90common_kmesh_spacing(berry_kmesh) + endif + if (lfreq) then + call pw90common_get_occ(eig, occ_freq, fermi_energy_list(1)) + elseif (lfermi) then + ! get occ for different fermi_energy + do i = 1, nfermi + call pw90common_get_occ(eig, occ_fermi(:, i), fermi_energy_list(i)) + end do + end if + + do n = 1, num_wann + ! get Omega_{n,alpha beta}^{gamma} + if (lfreq) then + omega_list = cmplx_0 + else if (lfermi .or. lband) then + omega = 0.0_dp + end if + do m = 1, num_wann + if (m == n) cycle + if (eig(m) > kubo_eigval_max .or. eig(n) > kubo_eigval_max) cycle + + rfac = eig(m) - eig(n) + !this will calculate AHC + !prod = -rfac*cmplx_i*AA(n, m, shc_alpha) * rfac*cmplx_i*AA(m, n, shc_beta) + prod = js_k(n, m)*cmplx_i*rfac*AA(m, n, shc_beta) + if (kubo_adpt_smr) then + ! Eq.(35) YWVS07 + vdum(:) = del_eig(m, :) - del_eig(n, :) + joint_level_spacing = sqrt(dot_product(vdum(:), vdum(:)))*Delta_k + eta_smr = min(joint_level_spacing*kubo_adpt_smr_fac, & + kubo_adpt_smr_max) + else + eta_smr = kubo_smr_fixed_en_width + endif + if (lfreq) then + do ifreq = 1, kubo_nfreq + cdum = real(kubo_freq_list(ifreq), dp) + cmplx_i*eta_smr + cfac = -2.0_dp/(rfac**2 - cdum**2) + omega_list(ifreq) = omega_list(ifreq) + cfac*aimag(prod) + end do + else if (lfermi .or. lband) then + rfac = -2.0_dp/(rfac**2 + eta_smr**2) + omega = omega + rfac*aimag(prod) + end if + enddo + + if (lfermi) then + do i = 1, nfermi + shc_k_fermi(i) = shc_k_fermi(i) + occ_fermi(n, i)*omega + end do + else if (lfreq) then + shc_k_freq = shc_k_freq + occ_freq(n)*omega_list + else if (lband) then + shc_k_band(n) = omega + end if + enddo + + !if (lfermi) then + ! write (*, '(3(f9.6,1x),f16.8,1x,1E16.8)') & + ! kpt(1), kpt(2), kpt(3), fermi_energy_list(1), shc_k_fermi(1) + !end if + + return + + contains + + !===========================================================! + ! PRIVATE PROCEDURES ! + !===========================================================! + subroutine berry_get_js_k(kpt, eig, del_alpha_eig, D_alpha_h, UU, js_k) + !====================================================================! + ! ! + ! Contribution from point k to the + ! + ! + ! QZYZ18 Eq.(23) without hbar/2 (required by spin operator) and + ! not divided by hbar (required by velocity operator) + ! + ! Junfeng Qiao (8/7/2018) + ! ! + !====================================================================! + + use w90_constants, only: dp, cmplx_0, cmplx_i + use w90_utility, only: utility_rotate + use w90_parameters, only: num_wann, shc_alpha, shc_gamma + use w90_postw90_common, only: pw90common_fourier_R_to_k_new, & + pw90common_fourier_R_to_k_vec + use w90_get_oper, only: SS_R, SR_R, SHR_R, SH_R + + ! args + real(kind=dp), intent(in) :: kpt(3) + real(kind=dp), dimension(:), intent(in) :: eig + real(kind=dp), dimension(:), intent(in) :: del_alpha_eig + complex(kind=dp), dimension(:, :), intent(in) :: D_alpha_h + complex(kind=dp), dimension(:, :), intent(in) :: UU + complex(kind=dp), dimension(:, :), intent(out) :: js_k + + ! internal vars + complex(kind=dp) :: B_k(num_wann, num_wann) + complex(kind=dp) :: K_k(num_wann, num_wann) + complex(kind=dp) :: L_k(num_wann, num_wann) + complex(kind=dp) :: S_w(num_wann, num_wann) + complex(kind=dp) :: S_k(num_wann, num_wann) + complex(kind=dp) :: SR_w(num_wann, num_wann, 3) + complex(kind=dp) :: SR_alpha_k(num_wann, num_wann) + complex(kind=dp) :: SHR_w(num_wann, num_wann, 3) + complex(kind=dp) :: SHR_alpha_k(num_wann, num_wann) + complex(kind=dp) :: SH_w(num_wann, num_wann, 3) + complex(kind=dp) :: SH_k(num_wann, num_wann) + complex(kind=dp) :: eig_mat(num_wann, num_wann) + complex(kind=dp) :: del_eig_mat(num_wann, num_wann) + + !=========== + js_k = cmplx_0 + + !=========== S_k =========== + ! < u_k | sigma_gamma | u_k >, QZYZ18 Eq.(25) + ! QZYZ18 Eq.(36) + call pw90common_fourier_R_to_k_new(kpt, SS_R(:, :, :, shc_gamma), OO=S_w) + ! QZYZ18 Eq.(30) + S_k = utility_rotate(S_w, UU, num_wann) + + !=========== K_k =========== + ! < u_k | sigma_gamma | \partial_alpha u_k >, QZYZ18 Eq.(26) + ! QZYZ18 Eq.(37) + call pw90common_fourier_R_to_k_vec(kpt, SR_R(:, :, :, shc_gamma, :), OO_true=SR_w) + ! QZYZ18 Eq.(31) + SR_alpha_k = -cmplx_i*utility_rotate(SR_w(:, :, shc_alpha), UU, num_wann) + K_k = SR_alpha_k + matmul(S_k, D_alpha_h) + + !=========== L_k =========== + ! < u_k | sigma_gamma.H | \partial_alpha u_k >, QZYZ18 Eq.(27) + ! QZYZ18 Eq.(38) + call pw90common_fourier_R_to_k_vec(kpt, SHR_R(:, :, :, shc_gamma, :), OO_true=SHR_w) + ! QZYZ18 Eq.(32) + SHR_alpha_k = -cmplx_i*utility_rotate(SHR_w(:, :, shc_alpha), UU, num_wann) + ! QZYZ18 Eq.(39) + call pw90common_fourier_R_to_k_vec(kpt, SH_R, OO_true=SH_w) + ! QZYZ18 Eq.(32) + SH_k = utility_rotate(SH_w(:, :, shc_gamma), UU, num_wann) + L_k = SHR_alpha_k + matmul(SH_k, D_alpha_h) + + !=========== B_k =========== + ! < \psi_nk | sigma_gamma v_alpha | \psi_mk >, QZYZ18 Eq.(24) + B_k = cmplx_0 + do i = 1, num_wann + eig_mat(i, :) = eig(:) + del_eig_mat(i, :) = del_alpha_eig(:) + end do + ! note * is not matmul + B_k = del_eig_mat*S_k + eig_mat*K_k - L_k + + !=========== js_k =========== + ! QZYZ18 Eq.(23) + ! note the S in SR_R,SHR_R,SH_R of get_SHC_R is sigma, + ! to get spin current, we need to multiply it by hbar/2, + ! also we need to divide it by hbar to recover the velocity + ! operator, these are done outside of this subroutine + js_k = 1.0_dp/2.0_dp*(B_k + conjg(transpose(B_k))) + + end subroutine berry_get_js_k + + end subroutine berry_get_shc_klist + + subroutine berry_print_progress(loop_k, start_k, end_k, step_k) + !============================================================! + ! print k-points calculation progress, seperated into 11 points, + ! from 0%, 10%, ... to 100% + ! start_k, end_k are inclusive + ! loop_k should in the array start_k to end_k with step step_k + !============================================================! + use w90_comms, only: on_root + use w90_io, only: stdout, io_wallclocktime + + integer, intent(in) :: loop_k, start_k, end_k, step_k + + real(kind=dp) :: cur_time, finished + real(kind=dp), save :: prev_time + integer :: i, j, n, last_k + logical, dimension(9) :: kmesh_processed = (/(.false., i=1, 9)/) + + if (on_root) then + ! The last loop_k in the array start:step:end + ! e.g. 4 of 0:4:7 = [0, 4], 11 of 3:4:11 = [3, 7, 11] + last_k = (CEILING((end_k - start_k + 1)/real(step_k)) - 1)*step_k + start_k + + if (loop_k == start_k) then + write (stdout, '(1x,a)') '' + write (stdout, '(1x,a)') 'Calculation started' + write (stdout, '(1x,a)') '-------------------------------' + write (stdout, '(1x,a)') ' k-points wall diff' + write (stdout, '(1x,a)') ' calculated time time' + write (stdout, '(1x,a)') ' ---------- ---- ----' + cur_time = io_wallclocktime() + prev_time = cur_time + write (stdout, '(5x,a,3x,f10.1,f10.1)') ' 0%', cur_time, cur_time - prev_time + else if (loop_k == last_k) then + cur_time = io_wallclocktime() + write (stdout, '(5x,a,3x,f10.1,f10.1)') '100%', cur_time, cur_time - prev_time + write (stdout, '(1x,a)') '' + else + finished = 10.0_dp*real(loop_k - start_k + 1)/real(end_k - start_k + 1) + do n = 1, size(kmesh_processed) + if ((.not. kmesh_processed(n)) .and. (finished >= n)) then + do i = n, size(kmesh_processed) + if (i <= finished) then + j = i + kmesh_processed(i) = .true. + end if + end do + cur_time = io_wallclocktime() + write (stdout, '(5x,i2,a,3x,f10.1,f10.1)') j, '0%', cur_time, cur_time - prev_time + prev_time = cur_time + exit + end if + end do + end if + end if ! on_root + + end subroutine berry_print_progress + end module w90_berry diff --git a/src/postw90/get_oper.F90 b/src/postw90/get_oper.F90 index f485caef1..8230135b9 100644 --- a/src/postw90/get_oper.F90 +++ b/src/postw90/get_oper.F90 @@ -46,6 +46,15 @@ module w90_get_oper complex(kind=dp), allocatable, save :: SS_R(:, :, :, :) ! <0n|sigma_x,y,z|Rm> !! $$\langle 0n | \sigma_{x,y,z} | Rm \rangle$$ + complex(kind=dp), allocatable, save :: SR_R(:, :, :, :, :) ! <0n|sigma_x,y,z.(r-R)_alpha|Rm> + !! $$\langle 0n | \sigma_{x,y,z}.(\hat{r}-R)_{\alpha} | Rm \rangle$$ + + complex(kind=dp), allocatable, save :: SHR_R(:, :, :, :, :) ! <0n|sigma_x,y,z.H.(r-R)_alpha|Rm> + !! $$\langle 0n | \sigma_{x,y,z}.H.(\hat{r}-R)_{\alpha} | Rm \rangle$$ + + complex(kind=dp), allocatable, save :: SH_R(:, :, :, :) ! <0n|sigma_x,y,z.H|Rm> + !! $$\langle 0n | \sigma_{x,y,z}.H | Rm \rangle$$ + contains !======================================================! @@ -1082,6 +1091,359 @@ subroutine get_SS_R end subroutine get_SS_R + !================================================== + subroutine get_SHC_R + !================================================== + ! + !! Compute several matrices for spin Hall conductivity + !! SR_R = <0n|sigma_{x,y,z}.(r-R)_alpha|Rm> + !! SHR_R = <0n|sigma_{x,y,z}.H.(r-R)_alpha|Rm> + !! SH_R = <0n|sigma_{x,y,z}.H|Rm> + ! + !================================================== + + use w90_constants, only: dp, cmplx_0, cmplx_i + use w90_parameters, only: num_kpts, nntot, num_wann, wb, bk, timing_level, & + num_bands, ndimwin, nnlist, have_disentangled, & + transl_inv, nncell, spn_formatted, eigval, & + scissors_shift, num_valence_bands, & + shc_bandshift, shc_bandshift_firstband, shc_bandshift_energyshift + use w90_postw90_common, only: nrpts + use w90_io, only: stdout, io_file_unit, io_error, io_stopwatch, & + seedname + use w90_comms, only: on_root, comms_bcast + + complex(kind=dp), allocatable :: SR_q(:, :, :, :, :) + complex(kind=dp), allocatable :: SHR_q(:, :, :, :, :) + complex(kind=dp), allocatable :: SH_q(:, :, :, :) + + complex(kind=dp), allocatable :: S_o(:, :) + complex(kind=dp), allocatable :: spn_o(:, :, :, :), spn_temp(:, :) + complex(kind=dp), allocatable :: H_o(:, :, :) + complex(kind=dp), allocatable :: SH_o(:, :, :, :) + complex(kind=dp) :: SM_o(num_bands, num_bands, 3) + complex(kind=dp) :: SHM_o(num_bands, num_bands, 3) + + complex(kind=dp) :: SS_q(num_wann, num_wann, 3) + complex(kind=dp) :: SM_q(num_wann, num_wann, 3) + complex(kind=dp) :: SHM_q(num_wann, num_wann, 3) + + real(kind=dp) :: s_real, s_img + integer :: spn_in, counter, ierr, s, is + + integer :: n, m, i, j, & + ik, ik2, ik_prev, nn, inn, nnl, nnm, nnn, & + idir, ncount, nn_count, mmn_in, & + nb_tmp, nkp_tmp, nntot_tmp, file_unit, & + ir, io, ivdum(3), ivdum_old(3) + integer, allocatable :: num_states(:) + real(kind=dp) :: m_real, m_imag, rdum1_real, rdum1_imag, & + rdum2_real, rdum2_imag, rdum3_real, rdum3_imag + logical :: nn_found + character(len=60) :: header + + if (timing_level > 1 .and. on_root) call io_stopwatch('get_oper: get_SHC_R', 1) + + if (.not. allocated(SR_R)) then + allocate (SR_R(num_wann, num_wann, nrpts, 3, 3)) + else + if (timing_level > 1 .and. on_root) call io_stopwatch('get_oper: get_SHC_R', 2) + return + end if + if (.not. allocated(SHR_R)) then + allocate (SHR_R(num_wann, num_wann, nrpts, 3, 3)) + else + if (timing_level > 1 .and. on_root) call io_stopwatch('get_oper: get_SHC_R', 2) + return + end if + if (.not. allocated(SH_R)) then + allocate (SH_R(num_wann, num_wann, nrpts, 3)) + else + if (timing_level > 1 .and. on_root) call io_stopwatch('get_oper: get_SHC_R', 2) + return + end if + + ! start copying from get_SS_R, Junfeng Qiao + ! read spn file + if (on_root) then + + allocate (spn_o(num_bands, num_bands, num_kpts, 3)) + + allocate (num_states(num_kpts)) + do ik = 1, num_kpts + if (have_disentangled) then + num_states(ik) = ndimwin(ik) + else + num_states(ik) = num_wann + endif + enddo + + ! Read from .spn file the original spin matrices + ! (sigma_i = Pauli matrix) between ab initio eigenstates + ! + spn_in = io_file_unit() + if (spn_formatted) then + open (unit=spn_in, file=trim(seedname)//'.spn', form='formatted', & + status='old', err=109) + write (stdout, '(/a)', advance='no') & + ' Reading spin matrices from '//trim(seedname)//'.spn in get_SHC_R : ' + read (spn_in, *, err=110, end=110) header + write (stdout, '(a)') trim(header) + read (spn_in, *, err=110, end=110) nb_tmp, nkp_tmp + else + open (unit=spn_in, file=trim(seedname)//'.spn', form='unformatted', & + status='old', err=109) + write (stdout, '(/a)', advance='no') & + ' Reading spin matrices from '//trim(seedname)//'.spn in get_SHC_R : ' + read (spn_in, err=110, end=110) header + write (stdout, '(a)') trim(header) + read (spn_in, err=110, end=110) nb_tmp, nkp_tmp + endif + if (nb_tmp .ne. num_bands) & + call io_error(trim(seedname)//'.spn has wrong number of bands') + if (nkp_tmp .ne. num_kpts) & + call io_error(trim(seedname)//'.spn has wrong number of k-points') + if (spn_formatted) then + do ik = 1, num_kpts + do m = 1, num_bands + do n = 1, m + read (spn_in, *, err=110, end=110) s_real, s_img + spn_o(n, m, ik, 1) = cmplx(s_real, s_img, dp) + read (spn_in, *, err=110, end=110) s_real, s_img + spn_o(n, m, ik, 2) = cmplx(s_real, s_img, dp) + read (spn_in, *, err=110, end=110) s_real, s_img + spn_o(n, m, ik, 3) = cmplx(s_real, s_img, dp) + ! Read upper-triangular part, now build the rest + spn_o(m, n, ik, 1) = conjg(spn_o(n, m, ik, 1)) + spn_o(m, n, ik, 2) = conjg(spn_o(n, m, ik, 2)) + spn_o(m, n, ik, 3) = conjg(spn_o(n, m, ik, 3)) + end do + end do + enddo + else + allocate (spn_temp(3, (num_bands*(num_bands + 1))/2), stat=ierr) + if (ierr /= 0) call io_error('Error in allocating spm_temp in get_SHC_R') + do ik = 1, num_kpts + read (spn_in) ((spn_temp(s, m), s=1, 3), m=1, (num_bands*(num_bands + 1))/2) + counter = 0 + do m = 1, num_bands + do n = 1, m + counter = counter + 1 + spn_o(n, m, ik, 1) = spn_temp(1, counter) + spn_o(m, n, ik, 1) = conjg(spn_temp(1, counter)) + spn_o(n, m, ik, 2) = spn_temp(2, counter) + spn_o(m, n, ik, 2) = conjg(spn_temp(2, counter)) + spn_o(n, m, ik, 3) = spn_temp(3, counter) + spn_o(m, n, ik, 3) = conjg(spn_temp(3, counter)) + end do + end do + end do + deallocate (spn_temp, stat=ierr) + if (ierr /= 0) call io_error('Error in deallocating spm_temp in get_SHC_R') + endif + + close (spn_in) + + endif !on_root + ! end copying from get_SS_R, Junfeng Qiao + + ! start copying from get_HH_R, Junfeng Qiao + ! Note this is different from get_HH_R, at here we need the + ! original Hamiltonian to construct SHR_R, SH_R. + if (on_root) then + allocate (H_o(num_bands, num_bands, num_kpts)) + H_o = cmplx_0 + do ik = 1, num_kpts + do m = 1, num_bands + H_o(m, m, ik) = eigval(m, ik) + enddo + ! scissors shift applied to the original Hamiltonian + if (num_valence_bands > 0 .and. abs(scissors_shift) > 1.0e-7_dp) then + do m = num_valence_bands + 1, num_bands + H_o(m, m, ik) = H_o(m, m, ik) + scissors_shift + end do + else if (shc_bandshift) then + do m = shc_bandshift_firstband, num_bands + H_o(m, m, ik) = H_o(m, m, ik) + shc_bandshift_energyshift + end do + end if + enddo + endif !on_root + ! end copying from get_HH_R, Junfeng Qiao + + ! start copying from get_AA_R, Junfeng Qiao + ! read mmn file + ! + if (on_root) then + + allocate (SR_q(num_wann, num_wann, num_kpts, 3, 3)) + allocate (SHR_q(num_wann, num_wann, num_kpts, 3, 3)) + allocate (SH_q(num_wann, num_wann, num_kpts, 3)) + allocate (S_o(num_bands, num_bands)) + + mmn_in = io_file_unit() + open (unit=mmn_in, file=trim(seedname)//'.mmn', & + form='formatted', status='old', action='read', err=101) + write (stdout, '(/a)', advance='no') & + ' Reading overlaps from '//trim(seedname)//'.mmn in get_SHC_R : ' + ! Read the comment line (header) + read (mmn_in, '(a)', err=102, end=102) header + write (stdout, '(a)') trim(header) + ! Read the number of bands, k-points and nearest neighbours + read (mmn_in, *, err=102, end=102) nb_tmp, nkp_tmp, nntot_tmp + ! Checks + if (nb_tmp .ne. num_bands) & + call io_error(trim(seedname)//'.mmn has wrong number of bands') + if (nkp_tmp .ne. num_kpts) & + call io_error(trim(seedname)//'.mmn has wrong number of k-points') + if (nntot_tmp .ne. nntot) & + call io_error & + (trim(seedname)//'.mmn has wrong number of nearest neighbours') + + SR_q = cmplx_0 + SHR_q = cmplx_0 + SH_q = cmplx_0 + ik_prev = 0 + + ! QZYZ18 Eq.(48) + allocate (SH_o(num_bands, num_bands, num_kpts, 3)) + SH_o = cmplx_0 + do ik = 1, num_kpts + do is = 1, 3 + SH_o(:, :, ik, is) = matmul(spn_o(:, :, ik, is), H_o(:, :, ik)) + call get_gauge_overlap_matrix( & + ik, num_states(ik), & + ik, num_states(ik), & + SH_o(:, :, ik, is), SH_q(:, :, ik, is)) + end do + end do + + ! Composite loop over k-points ik (outer loop) and neighbors ik2 (inner) + do ncount = 1, num_kpts*nntot + ! + !Read from .mmn file the original overlap matrix + ! S_o= between ab initio eigenstates + ! + read (mmn_in, *, err=102, end=102) ik, ik2, nnl, nnm, nnn + do n = 1, num_bands + do m = 1, num_bands + read (mmn_in, *, err=102, end=102) m_real, m_imag + S_o(m, n) = cmplx(m_real, m_imag, kind=dp) + enddo + enddo + !debug + !OK + !if(ik.ne.ik_prev .and.ik_prev.ne.0) then + ! if(nn_count.ne.nntot)& + ! write(stdout,*) 'something wrong in get_AA_R!' + !endif + !enddebug + if (ik .ne. ik_prev) nn_count = 0 + nn = 0 + nn_found = .false. + do inn = 1, nntot + if ((ik2 .eq. nnlist(ik, inn)) .and. & + (nnl .eq. nncell(1, ik, inn)) .and. & + (nnm .eq. nncell(2, ik, inn)) .and. & + (nnn .eq. nncell(3, ik, inn))) then + if (.not. nn_found) then + nn_found = .true. + nn = inn + else + call io_error('Error reading '//trim(seedname)//'.mmn.& + & More than one matching nearest neighbour found') + endif + endif + end do + if (nn .eq. 0) then + write (stdout, '(/a,i8,2i5,i4,2x,3i3)') & + ' Error reading '//trim(seedname)//'.mmn:', & + ncount, ik, ik2, nn, nnl, nnm, nnn + call io_error('Neighbour not found') + end if + nn_count = nn_count + 1 !Check: can also be place after nn=inn (?) + + SM_o = cmplx_0 + SHM_o = cmplx_0 + SS_q = cmplx_0 + SM_q = cmplx_0 + SHM_q = cmplx_0 + do is = 1, 3 + ! QZYZ18 Eq.(50) + SM_o(:, :, is) = matmul(spn_o(:, :, ik, is), S_o(:, :)) + ! QZYZ18 Eq.(51) + SHM_o(:, :, is) = matmul(SH_o(:, :, ik, is), S_o(:, :)) + + ! Transform to projected subspace, Wannier gauge + ! + ! QZYZ18 Eq.(50) + call get_gauge_overlap_matrix( & + ik, num_states(ik), & + ik, num_states(ik), & + spn_o(:, :, ik, is), SS_q(:, :, is)) + ! QZYZ18 Eq.(50) + call get_gauge_overlap_matrix( & + ik, num_states(ik), & + nnlist(ik, nn), num_states(nnlist(ik, nn)), & + SM_o(:, :, is), SM_q(:, :, is)) + ! QZYZ18 Eq.(51) + call get_gauge_overlap_matrix( & + ik, num_states(ik), & + nnlist(ik, nn), num_states(nnlist(ik, nn)), & + SHM_o(:, :, is), SHM_q(:, :, is)) + + ! Assuming all neighbors of a given point are read in sequence! + ! + do idir = 1, 3 + ! QZYZ18 Eq.(50) + SR_q(:, :, ik, is, idir) = SR_q(:, :, ik, is, idir) & + + wb(nn)*bk(idir, nn, ik)*(SM_q(:, :, is) - SS_q(:, :, is)) + ! QZYZ18 Eq.(51) + SHR_q(:, :, ik, is, idir) = SHR_q(:, :, ik, is, idir) & + + wb(nn)*bk(idir, nn, ik)*(SHM_q(:, :, is) - SH_q(:, :, ik, is)) + end do + end do + + ik_prev = ik + enddo !ncount + + close (mmn_in) + + do is = 1, 3 + ! QZYZ18 Eq.(46) + call fourier_q_to_R(SH_q(:, :, :, is), SH_R(:, :, :, is)) + do idir = 1, 3 + ! QZYZ18 Eq.(44) + call fourier_q_to_R(SR_q(:, :, :, is, idir), SR_R(:, :, :, is, idir)) + ! QZYZ18 Eq.(45) + call fourier_q_to_R(SHR_q(:, :, :, is, idir), SHR_R(:, :, :, is, idir)) + end do + end do + SR_R = cmplx_i*SR_R + SHR_R = cmplx_i*SHR_R + + endif !on_root + + call comms_bcast(SH_R(1, 1, 1, 1), num_wann*num_wann*nrpts*3) + call comms_bcast(SR_R(1, 1, 1, 1, 1), num_wann*num_wann*nrpts*3*3) + call comms_bcast(SHR_R(1, 1, 1, 1, 1), num_wann*num_wann*nrpts*3*3) + + ! end copying from get_AA_R, Junfeng Qiao + + if (timing_level > 1 .and. on_root) call io_stopwatch('get_oper: get_SHC_R', 2) + return + +101 call io_error & + ('Error: Problem opening input file '//trim(seedname)//'.mmn') +102 call io_error & + ('Error: Problem reading input file '//trim(seedname)//'.mmn') +109 call io_error & + ('Error: Problem opening input file '//trim(seedname)//'.spn') +110 call io_error & + ('Error: Problem reading input file '//trim(seedname)//'.spn') + + end subroutine get_SHC_R + !=========================================================! ! PRIVATE PROCEDURES ! !=========================================================! diff --git a/src/postw90/kpath.F90 b/src/postw90/kpath.F90 index 3bafc04a2..36eeb69a7 100644 --- a/src/postw90/kpath.F90 +++ b/src/postw90/kpath.F90 @@ -17,8 +17,12 @@ module w90_kpath !! Calculates quantities along a specified k-path: !! !! - Energy bands (eventually colored by the spin) + !! - Energy bands (colored by Berry curvature-like + !! term of spin Hall conductivity) !! !! - (Berry curvature)x(-1) summed over occupied bands + !! - Berry curvature-like term of spin Hall conductivity + !! summed over occupied bands !! !! - Integrand of orbital magnetization Morb=LCtil+ICtil @@ -48,11 +52,12 @@ subroutine k_path use w90_parameters, only: num_wann, kpath_task, & bands_num_spec_points, bands_label, & kpath_bands_colour, nfermi, fermi_energy_list, & - berry_curv_unit + berry_curv_unit, shc_alpha, shc_beta, shc_gamma, kubo_adpt_smr use w90_get_oper, only: get_HH_R, HH_R, get_AA_R, get_BB_R, get_CC_R, & - get_FF_R, get_SS_R + get_FF_R, get_SS_R, get_SHC_R use w90_spin, only: spin_get_nk - use w90_berry, only: berry_get_imf_klist, berry_get_imfgh_klist + use w90_berry, only: berry_get_imf_klist, berry_get_imfgh_klist, & + berry_get_shc_klist use w90_constants, only: bohr integer, dimension(0:num_nodes - 1) :: counts, displs @@ -63,10 +68,11 @@ subroutine k_path real(kind=dp) :: ymin, ymax, kpt(3), spn_k(num_wann), & imf_k_list(3, 3, nfermi), img_k_list(3, 3, nfermi), & imh_k_list(3, 3, nfermi), Morb_k(3, 3), & - range + range, zmin, zmax + real(kind=dp) :: shc_k_band(num_wann), shc_k_fermi(nfermi) real(kind=dp), allocatable, dimension(:) :: kpath_len - logical :: plot_bands, plot_curv, plot_morb - character(len=20) :: file_name + logical :: plot_bands, plot_curv, plot_morb, plot_shc + character(len=120) :: file_name complex(kind=dp), allocatable :: HH(:, :) complex(kind=dp), allocatable :: UU(:, :) @@ -74,7 +80,8 @@ subroutine k_path curv(:, :), my_curv(:, :), & morb(:, :), my_morb(:, :), & color(:, :), my_color(:, :), & - plot_kpoint(:, :), my_plot_kpoint(:, :) + plot_kpoint(:, :), my_plot_kpoint(:, :), & + shc(:), my_shc(:) character(len=3), allocatable :: glabel(:) ! Everything is done on the root node (not worthwhile parallelizing) @@ -84,7 +91,26 @@ subroutine k_path plot_bands = index(kpath_task, 'bands') > 0 plot_curv = index(kpath_task, 'curv') > 0 plot_morb = index(kpath_task, 'morb') > 0 - call k_path_print_info(plot_bands, plot_curv, plot_morb) + plot_shc = index(kpath_task, 'shc') > 0 + + if (on_root) then + if (plot_shc .or. (plot_bands .and. kpath_bands_colour == 'shc')) then + ! not allowed to use adpt smr, since adpt smr needs berry_kmesh, + ! see line 1837 of berry.F90 + if (kubo_adpt_smr) call io_error( & + 'Error: Must use fixed smearing when plotting spin Hall conductivity') + end if + if (plot_shc) then + if (nfermi == 0) then + call io_error('Error: must specify Fermi energy') + else if (nfermi /= 1) then + call io_error('Error: kpath plot only accept one Fermi energy, ' & + //'use fermi_energy instead of fermi_energy_min') + end if + end if + end if + + call k_path_print_info(plot_bands, plot_curv, plot_morb, plot_shc) ! Set up the needed Wannier matrix elements call get_HH_R @@ -93,6 +119,13 @@ subroutine k_path call get_BB_R call get_CC_R endif + + if (plot_shc .or. (plot_bands .and. kpath_bands_colour == 'shc')) then + call get_AA_R + call get_SS_R + call get_SHC_R + endif + if (plot_bands .and. kpath_bands_colour == 'spin') call get_SS_R if (on_root) then @@ -134,6 +167,7 @@ subroutine k_path ! if (plot_curv) allocate (my_curv(my_num_pts, 3)) if (plot_morb) allocate (my_morb(my_num_pts, 3)) + if (plot_shc) allocate (my_shc(my_num_pts)) ! Loop over local junk of k-points on the path and evaluate the requested quantities ! @@ -162,6 +196,9 @@ subroutine k_path my_color(n, loop_kpt) = -1.0_dp + eps8 end if end do + else if (kpath_bands_colour == 'shc') then + call berry_get_shc_klist(kpt, shc_k_band=shc_k_band) + my_color(:, loop_kpt) = shc_k_band end if end if @@ -183,6 +220,11 @@ subroutine k_path my_curv(loop_kpt, 2) = sum(imf_k_list(:, 2, 1)) my_curv(loop_kpt, 3) = sum(imf_k_list(:, 3, 1)) end if + + if (plot_shc) then + call berry_get_shc_klist(kpt, shc_k_fermi=shc_k_fermi) + my_shc(loop_kpt) = shc_k_fermi(1) + end if end do !loop_kpt ! Send results to root process @@ -213,6 +255,11 @@ subroutine k_path end do end if + if (plot_shc) then + allocate (shc(total_pts)) + call comms_gatherv(my_shc, my_num_pts, shc, counts, displs) + end if + if (on_root) then num_spts = num_paths + 1 allocate (glabel(num_spts)) @@ -234,6 +281,13 @@ subroutine k_path end if if (plot_curv .and. berry_curv_unit == 'bohr2') curv = curv/bohr**2 + if (plot_bands .and. kpath_bands_colour == 'shc') then + if (berry_curv_unit == 'bohr2') color = color/bohr**2 + end if + if (plot_shc) then + if (berry_curv_unit == 'bohr2') shc = shc/bohr**2 + end if + ! Axis labels ! glabel(1) = ' '//bands_label(1)//' ' @@ -274,7 +328,8 @@ subroutine k_path close (dataunit) end if - if (plot_bands .and. .not. plot_curv .and. .not. plot_morb) then + if (plot_bands .and. .not. plot_curv .and. .not. plot_morb & + .and. .not. plot_shc) then ! ! Gnuplot script ! @@ -308,6 +363,27 @@ subroutine k_path write (gnuunit, *) 'set zrange [-1:1]' write (gnuunit, *) 'splot ', '"'//trim(seedname)//'-bands.dat', & '" with dots palette' + else if (kpath_bands_colour == 'shc') then + ! + ! Only works with gnuplot v4.2 and higher + ! + write (gnuunit, 706) xval(total_pts), ymin, ymax + write (gnuunit, 702, advance="no") glabel(1), 0.0_dp, & + (glabel(i + 1), sum(kpath_len(1:i)), i=1, num_paths - 1) + write (gnuunit, 703) glabel(1 + num_paths), sum(kpath_len(:)) + write (gnuunit, *) & + 'sgnlog10(x) = abs(x) > 10.0 ? log10(abs(x))*sgn(x) : x/10.0' + ! merge: Fortran ternary operator: similar to ? : in C + zmin = minval(color) + zmin = merge(sign(log10(abs(zmin)), zmin), zmin/10.0_dp, abs(zmin) > 10.0_dp) + zmax = maxval(color) + zmax = merge(sign(log10(abs(zmax)), zmax), zmax/10.0_dp, abs(zmax) > 10.0_dp) + write (gnuunit, *) & + 'set palette defined (', zmin, ' "blue", 0 "green", ', zmax, ' "red")' + write (gnuunit, *) 'set pm3d map' + write (gnuunit, *) 'set zrange [', zmin, ':', zmax, ']' + write (gnuunit, *) 'splot ', '"'//trim(seedname)//'-bands.dat', & + '" u 1:2:(sgnlog10($3)) with dots palette' end if close (gnuunit) ! @@ -323,7 +399,11 @@ subroutine k_path "-bands.dat')" write (pyunit, '(a)') "x=data[:,0]" write (pyunit, '(a)') "y=data[:,1]" - if (kpath_bands_colour == 'spin') write (pyunit, '(a)') "z=data[:,2]" + if (kpath_bands_colour == 'spin' & + .or. kpath_bands_colour == 'shc') write (pyunit, '(a)') "z=data[:,2]" + if (kpath_bands_colour == 'shc') write (pyunit, '(a)') & + "z=np.array([np.log10(abs(elem))*np.sign(elem) " & + //"if abs(elem)>10 else elem/10.0 for elem in z])" write (pyunit, '(a)') "tick_labels=[]" write (pyunit, '(a)') "tick_locs=[]" do j = 1, num_spts @@ -342,7 +422,8 @@ subroutine k_path end do if (kpath_bands_colour == 'none') then write (pyunit, '(a)') "pl.scatter(x,y,color='k',marker='+',s=0.1)" - else if (kpath_bands_colour == 'spin') then + else if (kpath_bands_colour == 'spin' .or. & + kpath_bands_colour == 'shc') then write (pyunit, '(a)') & "pl.scatter(x,y,c=z,marker='+',s=1,cmap=pl.cm.jet)" end if @@ -355,7 +436,7 @@ subroutine k_path //"[pl.ylim()[0],pl.ylim()[1]],color='gray'," & //"linestyle='-',linewidth=0.5)" write (pyunit, '(a)') "pl.ylabel('Energy [eV]')" - if (kpath_bands_colour == 'spin') then + if (kpath_bands_colour == 'spin' .or. kpath_bands_colour == 'shc') then write (pyunit, '(a)') & "pl.axes().set_aspect(aspect=0.65*max(x)/(max(y)-min(y)))" write (pyunit, '(a)') "pl.colorbar(shrink=0.7)" @@ -364,7 +445,7 @@ subroutine k_path write (pyunit, '(a)') "pl.savefig(outfile,bbox_inches='tight')" write (pyunit, '(a)') "pl.show()" - end if ! plot_bands .and. .not.plot_curv .and. .not.plot_morb + end if ! plot_bands .and. .not.plot_curv .and. .not.plot_morb .and. .not. plot_shc if (plot_curv) then ! It is conventional to plot the negative curvature @@ -545,6 +626,220 @@ subroutine k_path end if ! plot_morb .and. .not.plot_bands + if (plot_shc) then + dataunit = io_file_unit() + file_name = trim(seedname)//'-shc.dat' + write (stdout, '(/,3x,a)') file_name + open (dataunit, file=file_name, form='formatted') + do loop_kpt = 1, total_pts + write (dataunit, '(2E16.8)') xval(loop_kpt), & + shc(loop_kpt) + end do + write (dataunit, *) ' ' + close (dataunit) + end if + + if (plot_shc .and. .not. plot_bands) then + ! + ! gnuplot script + ! + gnuunit = io_file_unit() + file_name = trim(seedname)//'-shc'//'.gnu' + write (stdout, '(/,3x,a)') file_name + open (gnuunit, file=file_name, form='formatted') + ymin = minval(shc(:)) + ymax = maxval(shc(:)) + range = ymax - ymin + ymin = ymin - 0.02_dp*range + ymax = ymax + 0.02_dp*range + write (gnuunit, 707) xval(total_pts), ymin, ymax + do j = 1, num_paths - 1 + write (gnuunit, 705) sum(kpath_len(1:j)), ymin, & + sum(kpath_len(1:j)), ymax + end do + write (gnuunit, 702, advance="no") glabel(1), 0.0_dp, & + (glabel(j + 1), sum(kpath_len(1:j)), j=1, num_paths - 1) + write (gnuunit, 703) glabel(1 + num_paths), sum(kpath_len(:)) + write (gnuunit, *) & + 'plot ', '"'//trim(seedname)//'-shc.dat', '" u 1:2' + close (gnuunit) + ! + ! python script + ! + pyunit = io_file_unit() + file_name = trim(seedname)//'-shc'//'.py' + write (stdout, '(/,3x,a)') file_name + open (pyunit, file=file_name, form='formatted') + write (pyunit, '(a)') "# uncomment these two lines if you are " & + //"running in non-GUI environment" + write (pyunit, '(a)') "#import matplotlib" + write (pyunit, '(a)') "#matplotlib.use('Agg')" + write (pyunit, '(a)') 'import pylab as pl' + write (pyunit, '(a)') 'import numpy as np' + write (pyunit, '(a)') "data = np.loadtxt('"//trim(seedname)// & + "-shc.dat')" + write (pyunit, '(a)') "x=data[:,0]" + write (pyunit, '(a)') "y=data[:,1]" + write (pyunit, '(a)') "tick_labels=[]" + write (pyunit, '(a)') "tick_locs=[]" + do j = 1, num_spts + if (trim(glabel(j)) == ' G') then + write (pyunit, '(a)') "tick_labels.append('$\Gamma$')" + else + write (pyunit, '(a)') "tick_labels.append('" & + //trim(glabel(j))//"'.strip())" + end if + if (j == 1) then + write (pyunit, '(a,F12.6,a)') "tick_locs.append(0)" + else + write (pyunit, '(a,F12.6,a)') "tick_locs.append(", & + sum(kpath_len(1:j - 1)), ")" + end if + end do + write (pyunit, '(a)') "pl.plot(x,y,color='k')" + write (pyunit, '(a)') "pl.xlim([0,max(x)])" + write (pyunit, '(a)') "pl.ylim([min(y)-0.025*(max(y)-min(y))," & + //"max(y)+0.025*(max(y)-min(y))])" + write (pyunit, '(a)') "pl.xticks(tick_locs,tick_labels)" + write (pyunit, '(a)') "for n in range(1,len(tick_locs)):" + write (pyunit, '(a)') " pl.plot([tick_locs[n],tick_locs[n]]," & + //"[pl.ylim()[0],pl.ylim()[1]],color='gray'," & + //"linestyle='-',linewidth=0.5)" + if (berry_curv_unit == 'ang2') then + write (pyunit, '(a)') "pl.ylabel('$\Omega_{" & + //achar(119 + shc_alpha)//achar(119 + shc_beta) & + //"}^{spin"//achar(119 + shc_gamma) & + //"}(\mathbf{k})$ [ $\AA^2$ ]')" + else if (berry_curv_unit == 'bohr2') then + write (pyunit, '(a)') "pl.ylabel('$\Omega_{" & + //achar(119 + shc_alpha)//achar(119 + shc_beta) & + //"}^{spin"//achar(119 + shc_gamma) & + //"}(\mathbf{k})$ [ bohr$^2$ ]')" + end if + write (pyunit, '(a)') "outfile = '"//trim(seedname)// & + "-shc"//".pdf'" + write (pyunit, '(a)') "pl.savefig(outfile,bbox_inches='tight')" + write (pyunit, '(a)') "pl.show()" + + end if ! plot_shc .and. .not.plot_bands + + if (plot_bands .and. plot_shc) then + ! + ! python script + ! + pyunit = io_file_unit() + file_name = trim(seedname)//'-bands+shc'//'.py' + write (stdout, '(/,3x,a)') file_name + open (pyunit, file=file_name, form='formatted') + write (pyunit, '(a)') "# uncomment these two lines if you are " & + //"running in non-GUI environment" + write (pyunit, '(a)') "#import matplotlib" + write (pyunit, '(a)') "#matplotlib.use('Agg')" + write (pyunit, '(a)') 'import pylab as pl' + write (pyunit, '(a)') 'import numpy as np' + write (pyunit, '(a)') 'from matplotlib.gridspec import GridSpec' + write (pyunit, '(a)') "tick_labels=[]" + write (pyunit, '(a)') "tick_locs=[]" + do j = 1, num_spts + if (trim(glabel(j)) == ' G') then + write (pyunit, '(a)') "tick_labels.append('$\Gamma$')" + else + write (pyunit, '(a)') "tick_labels.append('"//trim(glabel(j)) & + //"'.strip())" + end if + if (j == 1) then + write (pyunit, '(a,F12.6,a)') "tick_locs.append(0)" + else + write (pyunit, '(a,F12.6,a)') "tick_locs.append(", & + sum(kpath_len(1:j - 1)), ")" + end if + end do + write (pyunit, '(a)') "fig = pl.figure()" + write (pyunit, '(a)') "gs = GridSpec(2,52,hspace=0.00,wspace=1)" + ! + ! upper panel (energy bands) + ! + write (pyunit, '(a)') "axes1 = pl.subplot(gs[0, :-2])" + write (pyunit, '(a)') "data = np.loadtxt('"//trim(seedname)// & + "-bands.dat')" + write (pyunit, '(a)') "x=data[:,0]" + write (pyunit, '(a,F12.6)') "y=data[:,1]-", fermi_energy_list(1) + if (kpath_bands_colour == 'spin' .or. kpath_bands_colour == 'shc') & + write (pyunit, '(a)') "z=data[:,2]" + if (kpath_bands_colour == 'shc') & + write (pyunit, '(a)') "z=np.array([np.log10(abs(elem))*np.sign(elem) " & + //"if abs(elem)>10 else elem/10.0 for elem in z])" + if (kpath_bands_colour == 'none') then + write (pyunit, '(a)') "pl.scatter(x,y,color='k',marker='+',s=0.1)" + else if (kpath_bands_colour == 'spin' & + .or. kpath_bands_colour == 'shc') then + write (pyunit, '(a)') & + "pl.scatter(x,y,c=z,marker='+',s=1,cmap=pl.cm.jet)" + end if + write (pyunit, '(a)') "pl.xlim([0,max(x)])" + write (pyunit, '(a)') "pl.ylim([-0.65,0.65]) # Adjust this range as needed" + write (pyunit, '(a)') "pl.plot([tick_locs[0],tick_locs[-1]],[0,0]," & + //"color='black',linestyle='--',linewidth=0.5)" + write (pyunit, '(a)') "pl.xticks(tick_locs,tick_labels)" + write (pyunit, '(a)') "for n in range(1,len(tick_locs)):" + write (pyunit, '(a)') " pl.plot([tick_locs[n],tick_locs[n]]," & + //"[pl.ylim()[0],pl.ylim()[1]],color='gray'," & + //"linestyle='-',linewidth=0.5)" + write (pyunit, '(a)') "pl.ylabel('Energy$-$E$_F$ [eV]')" + write (pyunit, '(a)') "pl.tick_params(axis='x'," & + //"which='both',bottom='off',top='off',labelbottom='off')" + ! + ! color bar for upper panel + ! + write (pyunit, '(a)') "# Now adding the colorbar" + write (pyunit, '(a)') "cbaxes = pl.subplot(gs[:, -2:])" + write (pyunit, '(a)') "cb = pl.colorbar(cax = cbaxes," & + //"orientation='vertical') " + write (pyunit, '(a)') "#cblim = int(min(abs(max(z)),abs(min(z))))" + write (pyunit, '(a)') "#cb.set_ticks([-cblim,0,cblim])" + write (pyunit, '(a)') "#cblim = [min(z),0,max(z)]" + write (pyunit, '(a)') "#cb.set_ticks([min(z),0,max(z)])" + write (pyunit, '(a)') "#cb.set_ticklabels(['-','0','+'])" + ! + ! lower panel (SHC) + ! + write (pyunit, '(a)') "axes2 = pl.subplot(gs[1, :-2])" + write (pyunit, '(a)') "data = np.loadtxt('"//trim(seedname)// & + "-shc.dat')" + write (pyunit, '(a)') "x=data[:,0]" + write (pyunit, '(a)') "y=data[:,1]" + write (pyunit, '(a)') & + "y=np.array([np.log10(abs(elem))*np.sign(elem) & + &if abs(elem)>10 else elem/10.0 for elem in y])" + write (pyunit, '(a)') "pl.plot(x,y,color='k')" + write (pyunit, '(a)') "pl.xlim([0,max(x)])" + write (pyunit, '(a)') "pl.ylim([min(y)-0.025*(max(y)-min(y))," & + //"max(y)+0.025*(max(y)-min(y))])" + write (pyunit, '(a)') "pl.plot([0,max(x)],[0,0],color='black'," & + //"linestyle='--',linewidth=0.5)" + write (pyunit, '(a)') "pl.xticks(tick_locs,tick_labels)" + write (pyunit, '(a)') "for n in range(1,len(tick_locs)):" + write (pyunit, '(a)') " pl.plot([tick_locs[n],tick_locs[n]]," & + //"[pl.ylim()[0],pl.ylim()[1]],color='gray'," & + //"linestyle='-',linewidth=0.5)" + if (berry_curv_unit == 'ang2') then + write (pyunit, '(a)') "pl.ylabel('$log_{10}|\Omega_{" & + //achar(119 + shc_alpha)//achar(119 + shc_beta) & + //"}^{spin"//achar(119 + shc_gamma) & + //"}(\mathbf{k})|$ [ $\AA^2$ ]')" + else if (berry_curv_unit == 'bohr2') then + write (pyunit, '(a)') "pl.ylabel('$\Omega_{" & + //achar(119 + shc_alpha)//achar(119 + shc_beta) & + //"}^{spin"//achar(119 + shc_gamma) & + //"}(\mathbf{k})$ [ bohr$^2$ ]')" + end if + write (pyunit, '(a)') "outfile = '"//trim(seedname)// & + "-bands+shc"//".pdf'" + write (pyunit, '(a)') "pl.savefig(outfile,bbox_inches='tight')" + write (pyunit, '(a)') "pl.show()" + + end if ! plot_bands .and. plot_shc + if (plot_bands .and. (plot_curv .or. plot_morb)) then ! ! python script @@ -588,9 +883,14 @@ subroutine k_path write (pyunit, '(a)') "x=data[:,0]" write (pyunit, '(a,F12.6)') "y=data[:,1]-", fermi_energy_list(1) if (kpath_bands_colour == 'spin') write (pyunit, '(a)') "z=data[:,2]" + if (kpath_bands_colour == 'shc') then + write (pyunit, '(a)') "z=data[:,2]" + write (pyunit, '(a)') "z=np.array([np.log10(abs(elem))*np.sign(elem) " & + //"if abs(elem)>10 else elem/10.0 for elem in z])" + end if if (kpath_bands_colour == 'none') then write (pyunit, '(a)') "pl.scatter(x,y,color='k',marker='+',s=0.1)" - else if (kpath_bands_colour == 'spin') then + else if (kpath_bands_colour == 'spin' .or. kpath_bands_colour == 'shc') then write (pyunit, '(a)') & "pl.scatter(x,y,c=z,marker='+',s=1,cmap=pl.cm.jet)" end if @@ -668,13 +968,13 @@ end subroutine k_path !===========================================================! ! PRIVATE PROCEDURES ! !===========================================================! - subroutine k_path_print_info(plot_bands, plot_curv, plot_morb) + subroutine k_path_print_info(plot_bands, plot_curv, plot_morb, plot_shc) use w90_comms, only: on_root use w90_parameters, only: kpath_bands_colour, berry_curv_unit, nfermi use w90_io, only: stdout, io_error - logical, intent(in) :: plot_bands, plot_curv, plot_morb + logical, intent(in) :: plot_bands, plot_curv, plot_morb, plot_shc if (on_root) then write (stdout, '(/,/,1x,a)') & @@ -688,6 +988,8 @@ subroutine k_path_print_info(plot_bands, plot_curv, plot_morb) write (stdout, '(/,3x,a)') '* Energy bands in eV' case ("spin") write (stdout, '(/,3x,a)') '* Energy bands in eV, coloured by spin' + case ("shc") + write (stdout, '(/,3x,a)') '* Energy bands in eV, coloured by SHC' end select end if if (plot_curv) then @@ -705,6 +1007,17 @@ subroutine k_path_print_info(plot_bands, plot_curv, plot_morb) if (nfermi /= 1) call io_error( & 'Must specify one Fermi level when kpath_task=morb') end if + if (plot_shc) then + if (berry_curv_unit == 'ang2') then + write (stdout, '(/,3x,a)') '* Berry curvature-like term for' & + //' spin Hall conductivity in Ang^2' + else if (berry_curv_unit == 'bohr2') then + write (stdout, '(/,3x,a)') '* Berry curvature-like term for' & + //' spin Hall conductivity in Bohr^2' + end if + if (nfermi /= 1) call io_error( & + 'Must specify one Fermi level when kpath_task=shc') + end if end if ! on_root end subroutine diff --git a/src/postw90/kslice.F90 b/src/postw90/kslice.F90 index c7e97aa65..dbf1baaa7 100644 --- a/src/postw90/kslice.F90 +++ b/src/postw90/kslice.F90 @@ -21,6 +21,8 @@ module w90_kslice !! !! - The k-integrand of the orbital magnetization formula !! + !! - The k-integrand of the spin Hall conductivity formula + !! !! The slice is defined in reduced coordinates by three input variables: !! !! kslice_corner(1:3) is the lower left corner @@ -50,12 +52,12 @@ subroutine k_slice use w90_parameters, only: num_wann, kslice, kslice_task, kslice_2dkmesh, & kslice_corner, kslice_b1, kslice_b2, & kslice_fermi_lines_colour, recip_lattice, & - nfermi, fermi_energy_list, berry_curv_unit + nfermi, fermi_energy_list, berry_curv_unit, kubo_adpt_smr use w90_get_oper, only: get_HH_R, HH_R, get_AA_R, get_BB_R, get_CC_R, & - get_SS_R + get_SS_R, get_SHC_R use w90_wan_ham, only: wham_get_eig_deleig use w90_spin, only: spin_get_nk - use w90_berry, only: berry_get_imf_klist, berry_get_imfgh_klist + use w90_berry, only: berry_get_imf_klist, berry_get_imfgh_klist, berry_get_shc_klist use w90_constants, only: bohr integer, dimension(0:num_nodes - 1) :: counts, displs @@ -68,12 +70,11 @@ subroutine k_slice imf_k_list(3, 3, nfermi), img_k_list(3, 3, nfermi), & imh_k_list(3, 3, nfermi), Morb_k(3, 3), curv(3), morb(3), & spn_k(num_wann), del_eig(num_wann, 3), Delta_k, Delta_E, & - zhat(3), vdum(3), rdum + zhat(3), vdum(3), rdum, shc_k_fermi(nfermi) logical :: plot_fermi_lines, plot_curv, plot_morb, & - fermi_lines_color, heatmap - character(len=40) :: filename, square + fermi_lines_color, heatmap, plot_shc + character(len=120) :: filename, square - integer, allocatable :: bnddataunit(:) complex(kind=dp), allocatable :: HH(:, :) complex(kind=dp), allocatable :: delHH(:, :, :) complex(kind=dp), allocatable :: UU(:, :) @@ -89,16 +90,29 @@ subroutine k_slice plot_fermi_lines = index(kslice_task, 'fermi_lines') > 0 plot_curv = index(kslice_task, 'curv') > 0 plot_morb = index(kslice_task, 'morb') > 0 + plot_shc = index(kslice_task, 'shc') > 0 fermi_lines_color = kslice_fermi_lines_colour /= 'none' - heatmap = plot_curv .or. plot_morb + heatmap = plot_curv .or. plot_morb .or. plot_shc if (plot_fermi_lines .and. fermi_lines_color .and. heatmap) then call io_error('Error: spin-colored Fermi lines not allowed in ' & - //'curv/morb heatmap plots') + //'curv/morb/shc heatmap plots') + end if + if (plot_shc) then + if (kubo_adpt_smr) then + call io_error('Error: Must use fixed smearing when plotting ' & + //'spin Hall conductivity') + end if + if (nfermi == 0) then + call io_error('Error: must specify Fermi energy') + else if (nfermi /= 1) then + call io_error('Error: kpath plot only accept one Fermi energy, ' & + //'use fermi_energy instead of fermi_energy_min') + end if end if if (on_root) then call kslice_print_info(plot_fermi_lines, fermi_lines_color, & - plot_curv, plot_morb) + plot_curv, plot_morb, plot_shc) end if call get_HH_R @@ -107,6 +121,13 @@ subroutine k_slice call get_BB_R call get_CC_R endif + + if (plot_shc) then + call get_AA_R + call get_SS_R + call get_SHC_R + end if + if (fermi_lines_color) call get_SS_R ! Set Cartesian components of the vectors (b1,b2) spanning the slice @@ -245,6 +266,9 @@ subroutine k_slice morb(2) = sum(Morb_k(:, 2)) morb(3) = sum(Morb_k(:, 3)) my_zdata(:, iloc) = morb(:) + else if (plot_shc) then + call berry_get_shc_klist(kpt, shc_k_fermi=shc_k_fermi) + my_zdata(1, iloc) = shc_k_fermi(1) end if end do !iloc @@ -324,7 +348,6 @@ subroutine k_slice n1 = n/100 n2 = (n - n1*100)/10 n3 = n - n1*100 - n2*10 - bnddataunit(n) = io_file_unit() filename = trim(seedname)//'-bnd_' & //achar(48 + n1)//achar(48 + n2)//achar(48 + n3)//'.dat' @@ -343,18 +366,27 @@ subroutine k_slice end if if (allocated(my_zdata)) then - if (plot_curv .or. plot_morb) then + if (plot_curv .or. plot_morb .or. plot_shc) then dataunit = io_file_unit() if (plot_morb) then ! ugly. But to keep the logic the same as other places filename = trim(seedname)//'-kslice-morb.dat' elseif (plot_curv) then filename = trim(seedname)//'-kslice-curv.dat' + elseif (plot_shc) then + filename = trim(seedname)//'-kslice-shc.dat' endif write (stdout, '(/,3x,a)') filename open (dataunit, file=filename, form='formatted') - do loop_kpt = 1, nkpts - write (dataunit, '(4E16.8)') zdata(:, loop_kpt) - end do + if (plot_shc) then + if (berry_curv_unit == 'bohr2') zdata = zdata/bohr**2 + do loop_kpt = 1, nkpts + write (dataunit, '(1E16.8)') zdata(1, loop_kpt) + end do + else + do loop_kpt = 1, nkpts + write (dataunit, '(4E16.8)') zdata(:, loop_kpt) + end do + end if write (dataunit, *) ' ' close (dataunit) end if @@ -506,9 +538,9 @@ subroutine k_slice close (scriptunit) endif ! plot_fermi_lines .and. fermi_lines_color .and. .not.heatmap - if (heatmap) then + if (heatmap .and. (.not. plot_shc)) then ! - ! python script for curvature/Morb heatmaps [+ black Fermi lines] + ! python script for curvature/Morb/SHC heatmaps [+ black Fermi lines] ! do i = 1, 3 @@ -620,6 +652,140 @@ subroutine k_slice endif !heatmap + if (heatmap .and. plot_shc) then + scriptunit = io_file_unit() + if (.not. plot_fermi_lines) then + filename = trim(seedname)//'-kslice-shc'//'.py' + write (stdout, '(/,3x,a)') filename + open (scriptunit, file=filename, form='formatted') + elseif (plot_fermi_lines) then + filename = trim(seedname)//'-kslice-shc'//'+fermi_lines.py' + write (stdout, '(/,3x,a)') filename + open (scriptunit, file=filename, form='formatted') + endif + write (scriptunit, '(a)') "# uncomment these two lines if you are " & + //"running in non-GUI environment" + write (scriptunit, '(a)') "#import matplotlib" + write (scriptunit, '(a)') "#matplotlib.use('Agg')" + write (scriptunit, '(a)') "import matplotlib.pyplot as plt" + call script_common(scriptunit, areab1b2, square) + if (plot_fermi_lines) call script_fermi_lines(scriptunit) + + write (scriptunit, '(a)') " " + write (scriptunit, '(a)') "def shiftedColorMap(cmap, start=0, " & + //"midpoint=0.5, stop=1.0, name='shiftedcmap'):" + write (scriptunit, '(a)') " '''" + write (scriptunit, '(a)') ' Function to offset the "center" ' & + //'of a colormap. Useful for' + write (scriptunit, '(a)') ' data with a negative min and ' & + //'positive max and you want the' + write (scriptunit, '(a)') " middle of the colormap's dynamic " & + //"range to be at zero." + write (scriptunit, '(a)') ' ' + write (scriptunit, '(a)') ' Input' + write (scriptunit, '(a)') ' -----' + write (scriptunit, '(a)') ' cmap : The matplotlib colormap to ' & + //'be altered' + write (scriptunit, '(a)') " start : Offset from lowest point in " & + //"the colormap's range." + write (scriptunit, '(a)') ' Defaults to 0.0 (no lower offset). ' & + //'Should be between' + write (scriptunit, '(a)') ' 0.0 and `midpoint`.' + write (scriptunit, '(a)') ' midpoint : The new center of the ' & + //'colormap. Defaults to ' + write (scriptunit, '(a)') ' 0.5 (no shift). Should be between ' & + //'0.0 and 1.0. In' + write (scriptunit, '(a)') ' general, this should be 1 - ' & + //'vmax / (vmax + abs(vmin))' + write (scriptunit, '(a)') ' For example if your data range from ' & + //'-15.0 to +5.0 and' + write (scriptunit, '(a)') ' you want the center of the colormap ' & + //'at 0.0, `midpoint`' + write (scriptunit, '(a)') ' should be set to 1 - 5/(5 + 15)) ' & + //'or 0.75' + write (scriptunit, '(a)') " stop : Offset from highest point in " & + //"the colormap's range." + write (scriptunit, '(a)') ' Defaults to 1.0 (no upper offset). ' & + //'Should be between' + write (scriptunit, '(a)') ' `midpoint` and 1.0.' + write (scriptunit, '(a)') " '''" + write (scriptunit, '(a)') " cdict = {'red': [],'green': []," & + //"'blue': [],'alpha': []}" + write (scriptunit, '(a)') ' # regular index to compute the colors' + write (scriptunit, '(a)') ' reg_index = np.linspace(start, stop, 257)' + write (scriptunit, '(a)') ' # shifted index to match the data' + write (scriptunit, '(a)') ' shift_index = np.hstack([' + write (scriptunit, '(a)') ' np.linspace(0.0, midpoint, 128, ' & + //'endpoint=False),' + write (scriptunit, '(a)') ' np.linspace(midpoint, 1.0, 129, ' & + //'endpoint=True)' + write (scriptunit, '(a)') ' ])' + write (scriptunit, '(a)') ' for ri, si in zip(reg_index, shift_index):' + write (scriptunit, '(a)') ' r, g, b, a = cmap(ri)' + write (scriptunit, '(a)') " cdict['red'].append((si, r, r))" + write (scriptunit, '(a)') " cdict['green'].append((si, g, g))" + write (scriptunit, '(a)') " cdict['blue'].append((si, b, b))" + write (scriptunit, '(a)') " cdict['alpha'].append((si, a, a))" + write (scriptunit, '(a)') ' newcmap = matplotlib.colors' & + //'.LinearSegmentedColormap(name, cdict)' + write (scriptunit, '(a)') ' plt.register_cmap(cmap=newcmap)' + write (scriptunit, '(a)') ' return newcmap' + write (scriptunit, '(a)') " " + write (scriptunit, '(a)') "outfile = '"//trim(seedname)//"-kslice-shc.pdf'" + write (scriptunit, '(a)') " " + write (scriptunit, '(a)') "val = np.loadtxt('"//trim(seedname) & + //"-kslice-shc.dat', usecols=(0,))" + write (scriptunit, '(a)') " " + write (scriptunit, '(a)') "val_log=np.array([np.log10(abs(elem))*np.sign(elem)" & + //"if abs(elem)>10 else elem/10.0 for elem in val])" + write (scriptunit, '(a)') "#val_log = val" + write (scriptunit, '(a)') "valmax=max(val_log)" + write (scriptunit, '(a)') "valmin=min(val_log)" + write (scriptunit, '(a)') "#cmnew=shiftedColorMap(matplotlib.cm.bwr," & + //"0,1-valmax/(valmax+abs(valmin)),1)" + write (scriptunit, '(a)') " " + write (scriptunit, '(a)') "if square: " + write (scriptunit, '(a)') " Z=val_log.reshape(dimy,dimx)" + write (scriptunit, '(a)') " mn=int(np.floor(Z.min()))" + write (scriptunit, '(a)') " mx=int(np.ceil(Z.max()))" + write (scriptunit, '(a)') " ticks=range(mn,mx+1)" + write (scriptunit, '(a)') " #pl.contourf(x_coord,y_coord,Z," & + //"ticks,origin='lower')" + write (scriptunit, '(a)') " pl.imshow(Z,origin='lower'," & + //"extent=(min(x_coord),max(x_coord),min(y_coord)," & + //"max(y_coord)))#,cmap=cmnew)" + write (scriptunit, '(a)') "else: " + write (scriptunit, '(a)') " grid_x, grid_y = np.meshgrid(xint,yint)" + write (scriptunit, '(a)') " valint = interpolate.griddata((points_x," & + //"points_y), val_log, (grid_x,grid_y), method='nearest')" + write (scriptunit, '(a)') " mn=int(np.floor(valint.min()))" + write (scriptunit, '(a)') " mx=int(np.ceil(valint.max()))" + write (scriptunit, '(a)') " ticks=range(mn,mx+1)" + write (scriptunit, '(a)') " #pl.contourf(xint,yint,valint,ticks)" + write (scriptunit, '(a)') " pl.imshow(valint,origin='lower'," & + //"extent=(min(xint),max(xint),min(yint),max(yint)))#,cmap=cmnew)" + write (scriptunit, '(a)') " " + write (scriptunit, '(a)') "ticklabels=[]" + write (scriptunit, '(a)') "for n in ticks:" + write (scriptunit, '(a)') " if n<0: " + write (scriptunit, '(a)') " ticklabels.append('-$10^{%d}$' % abs(n))" + write (scriptunit, '(a)') " elif n==0:" + write (scriptunit, '(a)') " ticklabels.append(' $%d$' % n)" + write (scriptunit, '(a)') " else:" + write (scriptunit, '(a)') " ticklabels.append(' $10^{%d}$' % n)" + write (scriptunit, '(a)') " " + write (scriptunit, '(a)') "cbar=pl.colorbar()" + write (scriptunit, '(a)') "#cbar.set_ticks(ticks)" + write (scriptunit, '(a)') "#cbar.set_ticklabels(ticklabels)" + write (scriptunit, '(a)') " " + write (scriptunit, '(a)') "ax = pl.gca()" + write (scriptunit, '(a)') "ax.xaxis.set_visible(False)" + write (scriptunit, '(a)') "ax.yaxis.set_visible(False)" + write (scriptunit, '(a)') " " + write (scriptunit, '(a)') "pl.savefig(outfile,bbox_inches='tight')" + write (scriptunit, '(a)') "pl.show()" + end if + write (stdout, *) ' ' end if ! on_root @@ -630,11 +796,11 @@ end subroutine k_slice ! PRIVATE PROCEDURES !===========================================================! - subroutine kslice_print_info(plot_fermi_lines, fermi_lines_color, plot_curv, plot_morb) + subroutine kslice_print_info(plot_fermi_lines, fermi_lines_color, plot_curv, plot_morb, plot_shc) use w90_io, only: stdout, io_error use w90_parameters, only: nfermi, fermi_energy_list, berry_curv_unit - logical, intent(in) :: plot_fermi_lines, fermi_lines_color, plot_curv, plot_morb + logical, intent(in) :: plot_fermi_lines, fermi_lines_color, plot_curv, plot_morb, plot_shc write (stdout, '(/,/,1x,a)') & 'Properties calculated in module k s l i c e' @@ -653,6 +819,7 @@ subroutine kslice_print_info(plot_fermi_lines, fermi_lines_color, plot_curv, plo write (stdout, '(/,7x,a,f10.4,1x,a)') & '(Fermi level: ', fermi_energy_list(1), 'eV)' endif + if (plot_curv) then if (berry_curv_unit == 'ang2') then write (stdout, '(/,3x,a)') '* Negative Berry curvature in Ang^2' @@ -666,6 +833,16 @@ subroutine kslice_print_info(plot_fermi_lines, fermi_lines_color, plot_curv, plo '* Orbital magnetization k-space integrand in eV.Ang^2' if (nfermi /= 1) call io_error( & 'Must specify one Fermi level when kslice_task=morb') + elseif (plot_shc) then + if (berry_curv_unit == 'ang2') then + write (stdout, '(/,3x,a)') '* Berry curvature-like term ' & + //'of spin Hall conductivity in Ang^2' + elseif (berry_curv_unit == 'bohr2') then + write (stdout, '(/,3x,a)') '* Berry curvature-like term ' & + //'of spin Hall conductivity in Bohr^2' + endif + if (nfermi /= 1) call io_error( & + 'Must specify one Fermi level when kslice_task=shc') endif end subroutine kslice_print_info @@ -750,12 +927,14 @@ subroutine script_common(scriptunit, areab1b2, square) write (scriptunit, '(a)') "import pylab as pl" write (scriptunit, '(a)') "import numpy as np" write (scriptunit, '(a)') "import matplotlib.mlab as ml" + write (scriptunit, '(a)') "from scipy import interpolate" write (scriptunit, '(a)') "from collections import OrderedDict" write (scriptunit, '(a)') " " write (scriptunit, '(a)') "points = np.loadtxt('"//trim(seedname)// & "-kslice-coord.dat')" - write (scriptunit, '(a)') "points_x=points[:,0]" - write (scriptunit, '(a)') "points_y=points[:,1]" + write (scriptunit, '(a)') "# Avoid numerical noise" + write (scriptunit, '(a)') "points_x=np.around(points[:,0],decimals=10)" + write (scriptunit, '(a)') "points_y=np.around(points[:,1],decimals=10)" write (scriptunit, '(a)') "num_pt=len(points)" write (scriptunit, '(a)') " " write (scriptunit, '(a,f12.6)') "area=", areab1b2 @@ -809,10 +988,12 @@ subroutine script_fermi_lines(scriptunit) write (scriptunit, '(a)') " bbands=bands.reshape((num_pt," & //"numbands))" write (scriptunit, '(a)') " bandint=[]" + write (scriptunit, '(a)') " grid_x, grid_y = np.meshgrid(xint,yint)" write (scriptunit, '(a)') " for i in range(numbands):" - write (scriptunit, '(a)') " bandint.append(ml.griddata" & - //"(points_x,points_y, bbands[:,i], xint, yint))" - write (scriptunit, '(a)') " pl.contour(xint,yint," & + write (scriptunit, '(a)') " bandint.append(interpolate.griddata" & + //"((points_x,points_y), bbands[:,i], (grid_x,grid_y), " & + //"method='nearest'))" + write (scriptunit, '(a)') " pl.contour(grid_x,grid_y," & //"bandint[i],[ef],colors='black')" end subroutine script_fermi_lines diff --git a/src/postw90/postw90_common.F90 b/src/postw90/postw90_common.F90 index 3dd4cce71..9d591130a 100644 --- a/src/postw90/postw90_common.F90 +++ b/src/postw90/postw90_common.F90 @@ -287,6 +287,14 @@ subroutine pw90common_wanint_param_dist call comms_bcast(spinors, 1) + call comms_bcast(shc_freq_scan, 1) + call comms_bcast(shc_alpha, 1) + call comms_bcast(shc_beta, 1) + call comms_bcast(shc_gamma, 1) + call comms_bcast(shc_bandshift, 1) + call comms_bcast(shc_bandshift_firstband, 1) + call comms_bcast(shc_bandshift_energyshift, 1) + call comms_bcast(kubo_adpt_smr, 1) call comms_bcast(kubo_adpt_smr_fac, 1) call comms_bcast(kubo_adpt_smr_max, 1) @@ -714,15 +722,13 @@ subroutine pw90common_fourier_R_to_k(kpt, OO_R, OO, alpha) if (use_ws_distance) then do j = 1, num_wann do i = 1, num_wann - do ideg = 1, wdist_ndeg(j, i, ir) + do ideg = 1, wdist_ndeg(i, j, ir) rdotk = twopi*dot_product(kpt(:), real(irdist_ws(:, ideg, i, j, ir), dp)) - !phase_fac=cmplx(cos(rdotk),sin(rdotk),dp)/real(ndegen(ir)*wdist_ndeg(i,j,ir),dp) phase_fac = cmplx(cos(rdotk), sin(rdotk), dp)/real(ndegen(ir)*wdist_ndeg(i, j, ir), dp) if (alpha == 0) then OO(i, j) = OO(i, j) + phase_fac*OO_R(i, j, ir) elseif (alpha == 1 .or. alpha == 2 .or. alpha == 3) then OO(i, j) = OO(i, j) + cmplx_i*crdist_ws(alpha, ideg, i, j, ir)*phase_fac*OO_R(i, j, ir) - !OO(i,j)=OO(i,j)+cmplx_i*crvec(alpha,ir)*phase_fac*OO_R(i,j,ir) else stop 'wrong value of alpha in pw90common_fourier_R_to_k' endif @@ -763,7 +769,7 @@ subroutine pw90common_fourier_R_to_k_new(kpt, OO_R, OO, OO_dx, OO_dy, OO_dz) use w90_constants, only: dp, cmplx_0, cmplx_i, twopi use w90_parameters, only: timing_level, num_kpts, kpt_latt, num_wann, use_ws_distance - use w90_ws_distance, only: irdist_ws, wdist_ndeg, ws_translate_dist + use w90_ws_distance, only: irdist_ws, crdist_ws, wdist_ndeg, ws_translate_dist implicit none @@ -791,16 +797,19 @@ subroutine pw90common_fourier_R_to_k_new(kpt, OO_R, OO, OO_dx, OO_dy, OO_dz) if (use_ws_distance) then do j = 1, num_wann do i = 1, num_wann - do ideg = 1, wdist_ndeg(j, i, ir) + do ideg = 1, wdist_ndeg(i, j, ir) rdotk = twopi*dot_product(kpt(:), real(irdist_ws(:, ideg, i, j, ir), dp)) phase_fac = cmplx(cos(rdotk), sin(rdotk), dp)/real(ndegen(ir)*wdist_ndeg(i, j, ir), dp) if (present(OO)) OO(i, j) = OO(i, j) + phase_fac*OO_R(i, j, ir) if (present(OO_dx)) OO_dx(i, j) = OO_dx(i, j) + & - cmplx_i*crvec(1, ir)*phase_fac*OO_R(i, j, ir) + cmplx_i*crdist_ws(1, ideg, i, j, ir)* & + phase_fac*OO_R(i, j, ir) if (present(OO_dy)) OO_dy(i, j) = OO_dy(i, j) + & - cmplx_i*crvec(2, ir)*phase_fac*OO_R(i, j, ir) + cmplx_i*crdist_ws(2, ideg, i, j, ir)* & + phase_fac*OO_R(i, j, ir) if (present(OO_dz)) OO_dz(i, j) = OO_dz(i, j) + & - cmplx_i*crvec(3, ir)*phase_fac*OO_R(i, j, ir) + cmplx_i*crdist_ws(3, ideg, i, j, ir)* & + phase_fac*OO_R(i, j, ir) enddo enddo enddo @@ -837,7 +846,7 @@ subroutine pw90common_fourier_R_to_k_new_second_d(kpt, OO_R, OO, OO_da, OO_dadb) use w90_constants, only: dp, cmplx_0, cmplx_i, twopi use w90_parameters, only: timing_level, num_kpts, kpt_latt, num_wann, use_ws_distance - use w90_ws_distance, only: irdist_ws, wdist_ndeg, ws_translate_dist + use w90_ws_distance, only: irdist_ws, crdist_ws, wdist_ndeg, ws_translate_dist implicit none @@ -863,21 +872,22 @@ subroutine pw90common_fourier_R_to_k_new_second_d(kpt, OO_R, OO, OO_da, OO_dadb) if (use_ws_distance) then do j = 1, num_wann do i = 1, num_wann - do ideg = 1, wdist_ndeg(j, i, ir) + do ideg = 1, wdist_ndeg(i, j, ir) rdotk = twopi*dot_product(kpt(:), real(irdist_ws(:, ideg, i, j, ir), dp)) phase_fac = cmplx(cos(rdotk), sin(rdotk), dp)/real(ndegen(ir)*wdist_ndeg(i, j, ir), dp) if (present(OO)) OO(i, j) = OO(i, j) + phase_fac*OO_R(i, j, ir) if (present(OO_da)) then do a = 1, 3 - OO_da(i, j, a) = OO_da(i, j, a) + cmplx_i*crvec(a, ir)*phase_fac*OO_R(i, j, ir) + OO_da(i, j, a) = OO_da(i, j, a) + cmplx_i*crdist_ws(a, ideg, i, j, ir)* & + phase_fac*OO_R(i, j, ir) enddo endif if (present(OO_dadb)) then do a = 1, 3 do b = 1, 3 - OO_dadb(i, j, a, b) = OO_dadb(i, j, a, b) - & - crvec(a, ir)*crvec(b, ir)*phase_fac*OO_R(i, j, ir) + OO_dadb(i, j, a, b) = OO_dadb(i, j, a, b) - crdist_ws(a, ideg, i, j, ir)* & + crdist_ws(b, ideg, i, j, ir)*phase_fac*OO_R(i, j, ir) enddo enddo end if @@ -927,7 +937,7 @@ subroutine pw90common_fourier_R_to_k_new_second_d_TB_conv(kpt, OO_R, oo_a_R, OO, use w90_constants, only: dp, cmplx_0, cmplx_i, twopi use w90_parameters, only: timing_level, num_kpts, kpt_latt, num_wann, & use_ws_distance, wannier_centres, recip_lattice - use w90_ws_distance, only: irdist_ws, wdist_ndeg, ws_translate_dist + use w90_ws_distance, only: irdist_ws, crdist_ws, wdist_ndeg, ws_translate_dist use w90_utility, only: utility_cart_to_frac implicit none @@ -976,7 +986,7 @@ subroutine pw90common_fourier_R_to_k_new_second_d_TB_conv(kpt, OO_R, oo_a_R, OO, if (use_ws_distance) then do j = 1, num_wann do i = 1, num_wann - do ideg = 1, wdist_ndeg(j, i, ir) + do ideg = 1, wdist_ndeg(i, j, ir) rdotk = twopi*dot_product(kpt(:), real(irdist_ws(:, ideg, i, j, ir) + & wannier_centres_frac(:, j) - wannier_centres_frac(:, i), dp)) @@ -984,17 +994,19 @@ subroutine pw90common_fourier_R_to_k_new_second_d_TB_conv(kpt, OO_R, oo_a_R, OO, if (present(OO)) OO(i, j) = OO(i, j) + phase_fac*OO_R(i, j, ir) if (present(OO_da)) then do a = 1, 3 - OO_da(i, j, a) = OO_da(i, j, a) + cmplx_i*(crvec(a, ir) + local_wannier_centres(a, j) - & - local_wannier_centres(a, i))*phase_fac*OO_R(i, j, ir) + OO_da(i, j, a) = OO_da(i, j, a) + cmplx_i* & + (crdist_ws(a, ideg, i, j, ir) + local_wannier_centres(a, j) - & + local_wannier_centres(a, i))*phase_fac*OO_R(i, j, ir) enddo endif if (present(OO_dadb)) then do a = 1, 3 do b = 1, 3 OO_dadb(i, j, a, b) = OO_dadb(i, j, a, b) - & - (crvec(a, ir) + local_wannier_centres(a, j) - local_wannier_centres(a, i))* & - (crvec(b, ir) + local_wannier_centres(b, j) - local_wannier_centres(b, i))* & - phase_fac*OO_R(i, j, ir) + (crdist_ws(a, ideg, i, j, ir) + local_wannier_centres(a, j) - & + local_wannier_centres(a, i))* & + (crdist_ws(b, ideg, i, j, ir) + local_wannier_centres(b, j) - & + local_wannier_centres(b, i))*phase_fac*OO_R(i, j, ir) enddo enddo end if @@ -1012,9 +1024,9 @@ subroutine pw90common_fourier_R_to_k_new_second_d_TB_conv(kpt, OO_R, oo_a_R, OO, if (present(OO)) OO(i, j) = OO(i, j) + phase_fac*OO_R(i, j, ir) if (present(OO_da)) then do a = 1, 3 - OO_da(i, j, a) = & - OO_da(i, j, a) + cmplx_i* & - (crvec(a, ir) + local_wannier_centres(a, j) - local_wannier_centres(a, i))*phase_fac*OO_R(i, j, ir) + OO_da(i, j, a) = OO_da(i, j, a) + cmplx_i* & + (crvec(a, ir) + local_wannier_centres(a, j) - & + local_wannier_centres(a, i))*phase_fac*OO_R(i, j, ir) enddo endif if (present(OO_dadb)) then @@ -1048,7 +1060,7 @@ subroutine pw90common_fourier_R_to_k_vec(kpt, OO_R, OO_true, OO_pseudo) use w90_constants, only: dp, cmplx_0, cmplx_i, twopi use w90_parameters, only: num_kpts, kpt_latt, num_wann, use_ws_distance - use w90_ws_distance, only: irdist_ws, wdist_ndeg, ws_translate_dist + use w90_ws_distance, only: irdist_ws, crdist_ws, wdist_ndeg, ws_translate_dist implicit none @@ -1071,11 +1083,9 @@ subroutine pw90common_fourier_R_to_k_vec(kpt, OO_R, OO_true, OO_pseudo) if (use_ws_distance) then do j = 1, num_wann do i = 1, num_wann - do ideg = 1, wdist_ndeg(j, i, ir) + do ideg = 1, wdist_ndeg(i, j, ir) rdotk = twopi*dot_product(kpt(:), real(irdist_ws(:, ideg, i, j, ir), dp)) phase_fac = cmplx(cos(rdotk), sin(rdotk), dp)/real(ndegen(ir)*wdist_ndeg(i, j, ir), dp) - rdotk = twopi*dot_product(kpt(:), irvec(:, ir)) - phase_fac = cmplx(cos(rdotk), sin(rdotk), dp)/real(ndegen(ir), dp) if (present(OO_true)) then OO_true(i, j, 1) = OO_true(i, j, 1) + phase_fac*OO_R(i, j, ir, 1) OO_true(i, j, 2) = OO_true(i, j, 2) + phase_fac*OO_R(i, j, ir, 2) @@ -1083,14 +1093,14 @@ subroutine pw90common_fourier_R_to_k_vec(kpt, OO_R, OO_true, OO_pseudo) endif if (present(OO_pseudo)) then OO_pseudo(i, j, 1) = OO_pseudo(i, j, 1) & - + cmplx_i*crvec(2, ir)*phase_fac*OO_R(i, j, ir, 3) & - - cmplx_i*crvec(3, ir)*phase_fac*OO_R(i, j, ir, 2) + + cmplx_i*crdist_ws(2, ideg, i, j, ir)*phase_fac*OO_R(i, j, ir, 3) & + - cmplx_i*crdist_ws(3, ideg, i, j, ir)*phase_fac*OO_R(i, j, ir, 2) OO_pseudo(i, j, 2) = OO_pseudo(i, j, 2) & - + cmplx_i*crvec(3, ir)*phase_fac*OO_R(i, j, ir, 1) & - - cmplx_i*crvec(1, ir)*phase_fac*OO_R(i, j, ir, 3) + + cmplx_i*crdist_ws(3, ideg, i, j, ir)*phase_fac*OO_R(i, j, ir, 1) & + - cmplx_i*crdist_ws(1, ideg, i, j, ir)*phase_fac*OO_R(i, j, ir, 3) OO_pseudo(i, j, 3) = OO_pseudo(i, j, 3) & - + cmplx_i*crvec(1, ir)*phase_fac*OO_R(i, j, ir, 2) & - - cmplx_i*crvec(2, ir)*phase_fac*OO_R(i, j, ir, 1) + + cmplx_i*crdist_ws(1, ideg, i, j, ir)*phase_fac*OO_R(i, j, ir, 2) & + - cmplx_i*crdist_ws(2, ideg, i, j, ir)*phase_fac*OO_R(i, j, ir, 1) endif enddo enddo @@ -1134,7 +1144,7 @@ subroutine pw90common_fourier_R_to_k_vec_dadb(kpt, OO_R, OO_da, OO_dadb) use w90_constants, only: dp, cmplx_0, cmplx_i, twopi use w90_parameters, only: num_kpts, kpt_latt, num_wann, use_ws_distance - use w90_ws_distance, only: irdist_ws, wdist_ndeg, ws_translate_dist + use w90_ws_distance, only: irdist_ws, crdist_ws, wdist_ndeg, ws_translate_dist implicit none @@ -1157,12 +1167,10 @@ subroutine pw90common_fourier_R_to_k_vec_dadb(kpt, OO_R, OO_da, OO_dadb) if (use_ws_distance) then do j = 1, num_wann do i = 1, num_wann - do ideg = 1, wdist_ndeg(j, i, ir) + do ideg = 1, wdist_ndeg(i, j, ir) rdotk = twopi*dot_product(kpt(:), real(irdist_ws(:, ideg, i, j, ir), dp)) phase_fac = cmplx(cos(rdotk), sin(rdotk), dp)/real(ndegen(ir)*wdist_ndeg(i, j, ir), dp) - rdotk = twopi*dot_product(kpt(:), irvec(:, ir)) - phase_fac = cmplx(cos(rdotk), sin(rdotk), dp)/real(ndegen(ir), dp) if (present(OO_da)) then OO_da(i, j, 1) = OO_da(i, j, 1) + phase_fac*OO_R(i, j, ir, 1) OO_da(i, j, 2) = OO_da(i, j, 2) + phase_fac*OO_R(i, j, ir, 2) @@ -1171,7 +1179,8 @@ subroutine pw90common_fourier_R_to_k_vec_dadb(kpt, OO_R, OO_da, OO_dadb) if (present(OO_dadb)) then do a = 1, 3 do b = 1, 3 - OO_dadb(i, j, a, b) = OO_dadb(i, j, a, b) + cmplx_i*crvec(b, ir)*phase_fac*OO_R(i, j, ir, a) + OO_dadb(i, j, a, b) = OO_dadb(i, j, a, b) + & + cmplx_i*crdist_ws(b, ideg, i, j, ir)*phase_fac*OO_R(i, j, ir, a) enddo enddo endif @@ -1219,7 +1228,7 @@ subroutine pw90common_fourier_R_to_k_vec_dadb_TB_conv(kpt, OO_R, OO_da, OO_dadb) use w90_constants, only: dp, cmplx_0, cmplx_i, twopi use w90_parameters, only: num_kpts, kpt_latt, num_wann, use_ws_distance, & wannier_centres, recip_lattice - use w90_ws_distance, only: irdist_ws, wdist_ndeg, ws_translate_dist + use w90_ws_distance, only: irdist_ws, crdist_ws, wdist_ndeg, ws_translate_dist use w90_utility, only: utility_cart_to_frac implicit none @@ -1282,13 +1291,11 @@ subroutine pw90common_fourier_R_to_k_vec_dadb_TB_conv(kpt, OO_R, OO_da, OO_dadb) if (use_ws_distance) then do j = 1, num_wann do i = 1, num_wann - do ideg = 1, wdist_ndeg(j, i, ir) + do ideg = 1, wdist_ndeg(i, j, ir) rdotk = twopi*dot_product(kpt(:), real(irdist_ws(:, ideg, i, j, ir) + & wannier_centres_frac(:, j) - wannier_centres_frac(:, i), dp)) phase_fac = cmplx(cos(rdotk), sin(rdotk), dp)/real(ndegen(ir)*wdist_ndeg(i, j, ir), dp) -! rdotk=twopi*dot_product(kpt(:),irvec(:,ir)) -! phase_fac=cmplx(cos(rdotk),sin(rdotk),dp)/real(ndegen(ir),dp) if (present(OO_da)) then ! if we are at the origin and at the same band, then the ! matrix element is zero in this convention @@ -1307,8 +1314,9 @@ subroutine pw90common_fourier_R_to_k_vec_dadb_TB_conv(kpt, OO_R, OO_da, OO_dadb) else do a = 1, 3 do b = 1, 3 - OO_dadb(i, j, a, b) = OO_dadb(i, j, a, b) + cmplx_i*(crvec(b, ir) + local_wannier_centres(b, j) - & - local_wannier_centres(b, i))*phase_fac*OO_R(i, j, ir, a) + OO_dadb(i, j, a, b) = OO_dadb(i, j, a, b) + cmplx_i* & + (crdist_ws(b, ideg, i, j, ir) + local_wannier_centres(b, j) - & + local_wannier_centres(b, i))*phase_fac*OO_R(i, j, ir, a) enddo enddo endif diff --git a/src/postw90/spin.F90 b/src/postw90/spin.F90 index 783c6b829..0f4c3606f 100644 --- a/src/postw90/spin.F90 +++ b/src/postw90/spin.F90 @@ -68,7 +68,7 @@ subroutine spin_get_moment write (stdout, '(5x,a)') & 'WARNING: - IBZ implementation is currently limited to simple cases:' write (stdout, '(5x,a)') & - ' Check results agains a full BZ calculation!' + ' Check results against a full BZ calculation!' end if ! ! Loop over k-points on the irreducible wedge of the Brillouin zone, diff --git a/src/sitesym.F90 b/src/sitesym.F90 index 88486e574..7c86532a3 100644 --- a/src/sitesym.F90 +++ b/src/sitesym.F90 @@ -470,14 +470,14 @@ subroutine sitesym_dis_extract_symmetry(ik, n, zmat, lambda, umat) ! lambda_{JI}=U^{*}_{mu J} Z_{mu mu'} U_{mu' I} ! ! ! !==================================================================! - use w90_parameters, only: num_bands, num_wann, num_kpts + use w90_parameters, only: num_bands, num_wann implicit none integer, intent(in) :: ik, n - complex(kind=dp), intent(in) :: zmat(num_bands, num_bands, num_kpts) + complex(kind=dp), intent(in) :: zmat(num_bands, num_bands) complex(kind=dp), intent(out) :: lambda(num_wann, num_wann) - complex(kind=dp), intent(inout) :: umat(num_bands, num_wann, num_kpts) + complex(kind=dp), intent(inout) :: umat(num_bands, num_wann) complex(kind=dp) :: umatnew(num_bands, num_wann) complex(kind=dp) :: ZU(num_bands, num_wann) @@ -491,30 +491,30 @@ subroutine sitesym_dis_extract_symmetry(ik, n, zmat, lambda, umat) do iter = 1, niter ! Z*U call zgemm('N', 'N', n, num_wann, n, cmplx_1, & - zmat(:, :, ik), num_bands, umat(:, :, ik), num_bands, & + zmat, num_bands, umat, num_bands, & cmplx_0, ZU, num_bands) ! lambda = U^{+}*Z*U call zgemm('C', 'N', num_wann, num_wann, n, cmplx_1, & - umat(:, :, ik), num_bands, ZU, num_bands, & + umat, num_bands, ZU, num_bands, & cmplx_0, lambda, num_wann) - deltaU(:, :) = ZU(:, :) - matmul(umat(:, :, ik), lambda) + deltaU(:, :) = ZU(:, :) - matmul(umat, lambda) if (sum(abs(deltaU(:n, :))) .lt. 1e-10) return ! band-by-band minimization do i = 1, num_wann ! diagonalize 2x2 matrix - HP(1) = real(dot_product(umat(1:n, i, ik), ZU(1:n, i)), kind=dp) + HP(1) = real(dot_product(umat(1:n, i), ZU(1:n, i)), kind=dp) HP(2) = dot_product(ZU(1:n, i), deltaU(1:n, i)) ! (1,2) matrix element - carr(1:n) = matmul(zmat(1:n, 1:n, ik), deltaU(1:n, i)) + carr(1:n) = matmul(zmat(1:n, 1:n), deltaU(1:n, i)) HP(3) = real(dot_product(deltaU(1:n, i), carr(1:n)), kind=dp) ! (2,2) - SP(1) = real(dot_product(umat(1:n, i, ik), umat(1:n, i, ik)), kind=dp) - SP(2) = dot_product(umat(1:n, i, ik), deltaU(1:n, i)) + SP(1) = real(dot_product(umat(1:n, i), umat(1:n, i)), kind=dp) + SP(2) = dot_product(umat(1:n, i), deltaU(1:n, i)) SP(3) = real(dot_product(deltaU(1:n, i), deltaU(1:n, i)), kind=dp) sp3 = real(SP(3), kind=dp) if (abs(sp3) .lt. 1e-10) then - umatnew(:, i) = umat(:, i, ik) + umatnew(:, i) = umat(:, i) cycle endif call ZHPGVX(1, 'V', 'A', 'U', 2, HP, SP, 0.0_dp, 0.0_dp, 0, 0, & @@ -533,10 +533,10 @@ subroutine sitesym_dis_extract_symmetry(ik, n, zmat, lambda, umat) endif endif ! choose the larger eigenstate - umatnew(:, i) = V(1, 2)*umat(:, i, ik) + V(2, 2)*deltaU(:, i) + umatnew(:, i) = V(1, 2)*umat(:, i) + V(2, 2)*deltaU(:, i) enddo ! i call symmetrize_ukirr(ik2ir(ik), num_bands, umatnew, n) - umat(:, :, ik) = umatnew(:, :) + umat(:, :) = umatnew(:, :) enddo ! iter return diff --git a/src/w90spn2spn.F90 b/src/w90spn2spn.F90 new file mode 100644 index 000000000..c711e53a4 --- /dev/null +++ b/src/w90spn2spn.F90 @@ -0,0 +1,352 @@ +!-*- mode: F90 -*-! +!------------------------------------------------------------! +! This file is distributed as part of the Wannier90 code and ! +! under the terms of the GNU General Public License. See the ! +! file `LICENSE' in the root directory of the Wannier90 ! +! distribution, or http://www.gnu.org/copyleft/gpl.txt ! +! ! +! The webpage of the Wannier90 code is www.wannier.org ! +! ! +! The Wannier90 code is hosted on GitHub: ! +! ! +! https://github.com/wannier-developers/wannier90 ! +!------------------------------------------------------------! + +module w90_conv_spn + !! Module to convert spn files from formatted to unformmated + !! and vice versa - useful for switching between computers + use w90_constants, only: dp + use w90_io, only: stdout, io_error, seedname + + implicit none + + logical, save :: export_flag + ! header length is identical to that of pw2wannier90.f90 + character(len=60), save :: header + complex(kind=dp), allocatable, save :: spn_o(:, :, :, :) + +contains + + subroutine print_usage() + !! Writes the usage of the program to stdout + write (stdout, '(A)') "Usage:" + write (stdout, '(A)') " w90spn2spn.x ACTION [SEEDNAME]" + write (stdout, '(A)') "where ACTION can be one of the following:" + write (stdout, '(A)') " -export" + write (stdout, '(A)') " -u2f" + write (stdout, '(A)') " Convert from unformatted (standard) format to formatted format, to export" + write (stdout, '(A)') " the spn file on a different machine." + write (stdout, '(A)') " The seedname.spn file is read and the seedname.spn.fmt file is generated." + write (stdout, '(A)') " -import" + write (stdout, '(A)') " -f2u" + write (stdout, '(A)') " Convert from formatted format to unformatted (standard) format, to import" + write (stdout, '(A)') " the spn file seedname.spn.fmt from a different machine." + write (stdout, '(A)') " The seedname.spn.fmt file is read and the seedname.spn file is generated." + end subroutine print_usage + + subroutine conv_get_seedname + !! Set the seedname from the command line + implicit none + + integer :: num_arg + character(len=50) :: ctemp + + num_arg = command_argument_count() + if (num_arg == 1) then + seedname = 'wannier' + elseif (num_arg == 2) then + call get_command_argument(2, seedname) + else + call print_usage + call io_error('Wrong command line arguments, see logfile for usage') + end if + + ! If on the command line the whole seedname.win was passed, I strip the last ".win" + if (len(trim(seedname)) .ge. 5) then + if (seedname(len(trim(seedname)) - 4 + 1:) .eq. ".win") then + seedname = seedname(:len(trim(seedname)) - 4) + end if + end if + + call get_command_argument(1, ctemp) + if (index(ctemp, '-import') > 0) then + export_flag = .false. + elseif (index(ctemp, '-f2u') > 0) then + export_flag = .false. + elseif (index(ctemp, '-export') > 0) then + export_flag = .true. + elseif (index(ctemp, '-u2f') > 0) then + export_flag = .true. + else + write (stdout, '(A)') 'Wrong command line action: '//trim(ctemp) + call print_usage + call io_error('Wrong command line arguments, see logfile for usage') + end if + + end subroutine conv_get_seedname + + !=======================================! + subroutine conv_read_spn() + !=======================================! + !! Read unformatted spn file + !=======================================! + + use w90_constants, only: eps6, dp + use w90_io, only: io_error, io_file_unit, stdout, seedname + use w90_parameters, only: num_bands, num_kpts + + implicit none + + integer :: spn_unit, m, n, ik, ierr, s, counter + complex(kind=dp), allocatable :: spn_temp(:, :) + + write (stdout, '(3a)') 'Reading information from unformatted file ', trim(seedname), '.spn :' + + spn_unit = io_file_unit() + open (unit=spn_unit, file=trim(seedname)//'.spn', status='old', form='unformatted', err=109) + + ! Read comment line + read (spn_unit, err=110, end=110) header + header = ADJUSTL(header) + write (stdout, '(1x,a)') trim(header) + + ! Consistency checks + read (spn_unit, err=110, end=110) num_bands, num_kpts + write (stdout, '(1x,a,i0)') "Number of bands: ", num_bands + write (stdout, '(1x,a,i0)') "Number of k-points: ", num_kpts + + allocate (spn_o(num_bands, num_bands, num_kpts, 3), stat=ierr) + if (ierr /= 0) call io_error('Error in allocating spm_temp in conv_read_spn') + + allocate (spn_temp(3, (num_bands*(num_bands + 1))/2), stat=ierr) + if (ierr /= 0) call io_error('Error in allocating spm_temp in conv_read_spn') + do ik = 1, num_kpts + read (spn_unit) ((spn_temp(s, m), s=1, 3), m=1, (num_bands*(num_bands + 1))/2) + counter = 0 + do m = 1, num_bands + do n = 1, m + counter = counter + 1 + spn_o(n, m, ik, 1) = spn_temp(1, counter) + spn_o(n, m, ik, 2) = spn_temp(2, counter) + spn_o(n, m, ik, 3) = spn_temp(3, counter) + ! Although each diagonal element of spn_o should be a real number, + ! actually it has a very small imaginary part. + ! We skip the conjugation on the diagonal elements so that + ! the file after formatted <==> unformatted conversions is exactly + ! the same as the original file, otherwise the diagonal elements + ! are the conjugations of those of the original file. + if (m == n) cycle + spn_o(m, n, ik, 1) = conjg(spn_temp(1, counter)) + spn_o(m, n, ik, 2) = conjg(spn_temp(2, counter)) + spn_o(m, n, ik, 3) = conjg(spn_temp(3, counter)) + end do + end do + end do + + close (spn_unit) + write (stdout, '(1x,a)') "spn: read." + + deallocate (spn_temp, stat=ierr) + if (ierr /= 0) call io_error('Error in deallocating spm_temp in conv_read_spn') + + write (stdout, '(1x,a)') 'read done.' + + return + +109 call io_error('Error opening '//trim(seedname)//'.spn.fmt in conv_read_spn') +110 call io_error('Error reading '//trim(seedname)//'.spn.fmt in conv_read_spn') + + end subroutine conv_read_spn + + subroutine conv_read_spn_fmt() + !=======================================! + !! Read formatted spn file + !=======================================! + + use w90_constants, only: eps6, dp + use w90_io, only: io_error, io_file_unit, stdout, seedname + use w90_parameters, only: num_bands, num_kpts + + implicit none + + integer :: spn_unit, m, n, ik, ierr + real(kind=dp) :: s_real, s_img + + write (stdout, '(3a)') 'Reading information from formatted file ', trim(seedname), '.spn.fmt :' + + spn_unit = io_file_unit() + open (unit=spn_unit, file=trim(seedname)//'.spn.fmt', status='old', position='rewind', form='formatted', err=109) + + ! Read comment line + read (spn_unit, '(a)') header + header = ADJUSTL(header) + write (stdout, '(1x,a)') trim(header) + + ! Consistency checks + read (spn_unit, *, err=110, end=110) num_bands, num_kpts + write (stdout, '(1x,a,i0)') "Number of bands: ", num_bands + write (stdout, '(1x,a,i0)') "Number of k-points: ", num_kpts + + allocate (spn_o(num_bands, num_bands, num_kpts, 3), stat=ierr) + if (ierr /= 0) call io_error('Error in allocating spn_o in conv_read_spn_fmt') + + do ik = 1, num_kpts + do m = 1, num_bands + do n = 1, m + read (spn_unit, *, err=110, end=110) s_real, s_img + spn_o(n, m, ik, 1) = cmplx(s_real, s_img, dp) + read (spn_unit, *, err=110, end=110) s_real, s_img + spn_o(n, m, ik, 2) = cmplx(s_real, s_img, dp) + read (spn_unit, *, err=110, end=110) s_real, s_img + spn_o(n, m, ik, 3) = cmplx(s_real, s_img, dp) + ! Although each diagonal element of spn_o should be a real number, + ! actually it has a very small imaginary part. + ! We skip the conjugation on the diagonal elements so that + ! the file after formatted <==> unformatted conversions is exactly + ! the same as the original file, otherwise the diagonal elements + ! are the conjugations of those of the original file. + if (m == n) cycle + ! Read upper-triangular part, now build the rest + spn_o(m, n, ik, 1) = conjg(spn_o(n, m, ik, 1)) + spn_o(m, n, ik, 2) = conjg(spn_o(n, m, ik, 2)) + spn_o(m, n, ik, 3) = conjg(spn_o(n, m, ik, 3)) + end do + end do + enddo + + close (spn_unit) + + write (stdout, '(1x,a)') 'read done.' + + return + +109 call io_error('Error opening '//trim(seedname)//'.spn.fmt in conv_read_spn_fmt') +110 call io_error('Error reading '//trim(seedname)//'.spn.fmt in conv_read_spn_fmt') + + end subroutine conv_read_spn_fmt + + subroutine conv_write_spn() + !=======================================! + !! Write unformatted spn file + !=======================================! + + use w90_io, only: io_file_unit, io_date, seedname + use w90_parameters, only: num_bands, num_kpts + + implicit none + + integer :: spn_unit, m, n, ik, counter, s, ierr + complex(kind=dp), allocatable :: spn_temp(:, :) + + write (stdout, '(3a)') 'Writing information to unformatted file ', trim(seedname), '.spn :' + + spn_unit = io_file_unit() + open (unit=spn_unit, file=trim(seedname)//'.spn', form='unformatted') + + allocate (spn_temp(3, (num_bands*(num_bands + 1))/2), stat=ierr) + if (ierr /= 0) call io_error('Error in allocating spm_temp in conv_write_spn') + + write (spn_unit) header + write (spn_unit) num_bands, num_kpts + + do ik = 1, num_kpts + counter = 0 + do m = 1, num_bands + do n = 1, m + counter = counter + 1 + do s = 1, 3 + spn_temp(s, counter) = spn_o(n, m, ik, s) + end do + end do + end do + write (spn_unit) ((spn_temp(s, m), s=1, 3), m=1, ((num_bands*(num_bands + 1))/2)) + end do + + close (spn_unit) + + write (stdout, '(1x,a)') 'write done.' + + end subroutine conv_write_spn + + subroutine conv_write_spn_fmt() + !=======================================! + !! Write formatted spn file + !=======================================! + + use w90_io, only: io_file_unit, io_date, seedname + use w90_parameters, only: num_bands, num_kpts + + implicit none + + integer :: spn_unit, m, n, ik, s + + write (stdout, '(3a)') 'Writing information to formatted file ', trim(seedname), '.spn.fmt :' + + spn_unit = io_file_unit() + open (unit=spn_unit, file=trim(seedname)//'.spn.fmt', form='formatted', status='replace', position='rewind') + + write (spn_unit, *) header + write (spn_unit, *) num_bands, num_kpts + + do ik = 1, num_kpts + do m = 1, num_bands + do n = 1, m + do s = 1, 3 + write (spn_unit, '(2es26.16)') spn_o(n, m, ik, s) + enddo + enddo + enddo + end do + + close (spn_unit) + + write (stdout, '(1x, a)') 'write done.' + + end subroutine conv_write_spn_fmt + +end module w90_conv_spn + +program w90spn2spn + !! Program to convert spn files from formatted to unformmated + !! and vice versa - useful for switching between computers + use w90_constants, only: dp + use w90_io, only: io_file_unit, stdout, io_error, seedname + use w90_conv_spn + use w90_comms, only: num_nodes, comms_setup, comms_end + + implicit none + + ! Export mode: + ! TRUE: create formatted .spn.fmt from unformatted .spn ('-export') + ! FALSE: create unformatted .spn from formatted .spn.fmt ('-import') + logical :: file_found + integer :: file_unit + + call comms_setup + + stdout = io_file_unit() + open (unit=stdout, file='w90spn2spn.log') + + if (num_nodes /= 1) then + call io_error('w90spn2spn can only be used in serial...') + endif + + call conv_get_seedname + + if (export_flag .eqv. .true.) then + call conv_read_spn() + write (stdout, '(a)') '' + call conv_write_spn_fmt() + else + call conv_read_spn_fmt() + write (stdout, '(a)') '' + call conv_write_spn() + end if + +! close(unit=stdout,status='delete') + close (unit=stdout) + + call comms_end + +end program w90spn2spn + diff --git a/src/wannier_lib.F90 b/src/wannier_lib.F90 index 54dd65513..37f11f22a 100644 --- a/src/wannier_lib.F90 +++ b/src/wannier_lib.F90 @@ -8,13 +8,11 @@ ! ! ! Please cite ! ! ! -! [ref] A. A. Mostofi, J. R. Yates, G. Pizzi, Y.-S. Lee, ! -! I. Souza, D. Vanderbilt and N. Marzari, ! -! "An updated version of Wannier90: a tool ! -! for obtaining maximally-localised Wannier ! -! functions", ! -! Computer Physics Communications 185, 2309 (2014), ! -! http://dx.doi.org/10.1016/j.cpc.2014.05.003 ! +! [ref] "Wannier90 as a community code: ! +! new features and applications", ! +! G. Pizzi et al., J. Phys. Cond. Matt. 32, ! +! 165902 (2020). ! +! http://doi.org/10.1088/1361-648X/ab51ff ! ! ! ! in any publications arising from the use of this code. ! ! ! @@ -227,8 +225,10 @@ subroutine wannier_run(seed__name, mp_grid_loc, num_kpts_loc, & !! This routine should be called after wannier_setup from a code calling !! the library mode to actually run the Wannier code. - !! NOTE! The library mode currently works ONLY in serial (when called from - !! a parallel code, make sure to run it only on 1 MPI process) + !! + !! NOTE! The library mode currently works ONLY in serial. + !! When called from an external code, wannier90 needs to be compiled + !! in sequential and wannier_run called with 1 MPI process. !! !! For more information, check a (minimal) example of how it can be used !! in the folder test-suite/library-mode-test/test_library.F90 diff --git a/src/wannier_prog.F90 b/src/wannier_prog.F90 index 403ea0516..71dc710ac 100644 --- a/src/wannier_prog.F90 +++ b/src/wannier_prog.F90 @@ -8,14 +8,11 @@ ! ! ! Please cite ! ! ! -! [ref] A. A. Mostofi, J. R. Yates, G. Pizzi, Y.-S. Lee, ! -! I. Souza, D. Vanderbilt and N. Marzari, ! -! "An updated version of Wannier90: a tool ! -! for obtaining maximally-localised Wannier ! -! functions", ! -! Computer Physics Communications 185, 2309 (2014), ! -! http://dx.doi.org/10.1016/j.cpc.2014.05.003 ! - +! [ref] "Wannier90 as a community code: ! +! new features and applications", ! +! G. Pizzi et al., J. Phys. Cond. Matt. 32, ! +! 165902 (2020). ! +! http://doi.org/10.1088/1361-648X/ab51ff ! ! ! ! in any publications arising from the use of this code. ! ! ! diff --git a/src/wannierise.F90 b/src/wannierise.F90 index e9c534a0c..c21b2b8b6 100644 --- a/src/wannierise.F90 +++ b/src/wannierise.F90 @@ -602,7 +602,17 @@ subroutine wann_main !omega_tilde = wann_spread%om_d + wann_spread%om_nu end if - if (ldump .and. on_root) call param_write_chkpt('postdis') + if (ldump) then + ! Before calling param_write_chkpt, I need to gather on the root node + ! the u_matrix from the u_matrix_loc. No need to broadcast it since + ! it's printed by the root node only + call comms_gatherv(u_matrix_loc, num_wann*num_wann*counts(my_node_id), & + u_matrix, num_wann*num_wann*counts, num_wann*num_wann*displs) + ! I also transfer the M matrix + call comms_gatherv(m_matrix_loc, num_wann*num_wann*nntot*counts(my_node_id), & + m_matrix, num_wann*num_wann*nntot*counts, num_wann*num_wann*nntot*displs) + if (on_root) call param_write_chkpt('postdis') + endif if (conv_window .gt. 1) call internal_test_convergence() @@ -639,8 +649,8 @@ subroutine wann_main rnr0n2 = 0.0_dp do iw = 1, slwf_num rnr0n2(iw) = (wannier_centres(1, iw) - ccentres_cart(iw, 1))**2 & - + (wannier_centres(2, iw) - ccentres_cart(iw, 3))**2 & - + (wannier_centres(2, iw) - ccentres_cart(iw, 3))**2 + + (wannier_centres(2, iw) - ccentres_cart(iw, 2))**2 & + + (wannier_centres(3, iw) - ccentres_cart(iw, 3))**2 end do end if @@ -688,7 +698,7 @@ subroutine wann_main end if endif - if (write_xyz) call wann_write_xyz() + if (write_xyz .and. on_root) call wann_write_xyz() if (write_hr_diag) then call hamiltonian_setup() @@ -725,7 +735,7 @@ subroutine wann_main if (have_disentangled .and. write_proj) call wann_calc_projection() ! aam: write data required for vdW utility - if (write_vdw_data) call wann_write_vdw_data() + if (write_vdw_data .and. on_root) call wann_write_vdw_data() ! deallocate sub vars not passed into other subs deallocate (rwork, stat=ierr) @@ -3008,7 +3018,7 @@ subroutine wann_main_gamma ' Omega Total = ', wann_spread%om_tot*lenconfac**2 write (stdout, '(1x,a78)') repeat('-', 78) - if (write_xyz) call wann_write_xyz() + if (write_xyz .and. on_root) call wann_write_xyz() if (guiding_centres) call wann_phases(csheet, sheet, rguide, irguide) diff --git a/src/ws_distance.F90 b/src/ws_distance.F90 index e48199a60..d987fe89d 100644 --- a/src/ws_distance.F90 +++ b/src/ws_distance.F90 @@ -37,7 +37,7 @@ module w90_ws_distance !! all listed. First index: xyz, second index: number of degenerate shifts, !! third and fourth indices: i,j; fifth index: index on the R vector. real(DP), public, save, allocatable :: crdist_ws(:, :, :, :, :)!(3,ndegenx,num_wann,num_wann,nrpts) - !! Cartesian version if irdist_ws, in angstrom + !! Cartesian version of irdist_ws, in angstrom integer, public, save, allocatable :: wdist_ndeg(:, :, :)!(num_wann,num_wann,nrpts) !! The number of equivalent vectors for each set of (i,j,R) (that is, loops on !! the second index of irdist_ws(:,:,i,j,R) go from 1 to wdist_ndeg(i,j,R)) @@ -120,7 +120,7 @@ subroutine ws_translate_dist(nrpts, irvec, force_recompute) do jw = 1, num_wann do iw = 1, num_wann call utility_frac_to_cart(REAL(irvec(:, ir), kind=dp), irvec_cart, real_lattice) - ! function IW translated in the Wigner-Size around function JW + ! function JW translated in the Wigner-Seitz around function IW ! and also find its degeneracy, and the integer shifts needed ! to identify it ! Note: the routine outputs R_out, but we don't really need it diff --git a/test-suite/checkpoints/gaas_shc_postw90/GaAs.amn.bz2 b/test-suite/checkpoints/gaas_shc_postw90/GaAs.amn.bz2 new file mode 100644 index 000000000..b8c0c8998 Binary files /dev/null and b/test-suite/checkpoints/gaas_shc_postw90/GaAs.amn.bz2 differ diff --git a/test-suite/checkpoints/gaas_shc_postw90/GaAs.chk.fmt.bz2 b/test-suite/checkpoints/gaas_shc_postw90/GaAs.chk.fmt.bz2 new file mode 100644 index 000000000..740c98b19 Binary files /dev/null and b/test-suite/checkpoints/gaas_shc_postw90/GaAs.chk.fmt.bz2 differ diff --git a/test-suite/checkpoints/gaas_shc_postw90/GaAs.eig b/test-suite/checkpoints/gaas_shc_postw90/GaAs.eig new file mode 100644 index 000000000..29053d832 --- /dev/null +++ b/test-suite/checkpoints/gaas_shc_postw90/GaAs.eig @@ -0,0 +1,1024 @@ + 1 1 -5.120809750161 + 2 1 -5.120809750158 + 3 1 7.385451990537 + 4 1 7.385451990544 + 5 1 7.720906692695 + 6 1 7.720906692719 + 7 1 7.720906703680 + 8 1 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+berry_kmesh = 10 + +fermi_energy = 7.9366 + +kubo_freq_min = 0.0 +kubo_freq_max = 8.0 +kubo_freq_step = 0.01 +#kubo_eigval_max + +# use scissors_shift +scissors_shift = 1.117 +num_valence_bands = 8 +# or use shc_bandshift +#shc_bandshift = true +#shc_bandshift_firstband = 9 +#shc_bandshift_energyshift = 1.117 + +kubo_adpt_smr = false +#kubo_adpt_smr_fac = 1.414 +#kubo_adpt_smr_max = 1.0 +kubo_smr_fixed_en_width = 0.05 + +exclude_bands = 1-10 +num_bands = 16 +num_wann = 16 + +dis_num_iter = 1000 + +dis_conv_tol = 1.0e-10 +conv_tol = 1.0e-10 +conv_window = 40 + +num_iter = 1000 +guiding_centres = T + +spinors = true +begin projections +As:sp3 +Ga:sp3 +end projections + +begin unit_cell_cart +bohr +-5.342256 0 5.342256 +0 5.342256 5.342256 +-5.342256 5.342256 0 +end unit_cell_cart + +begin atoms_frac +Ga 0.00 0.00 0.00 +As 0.25 0.25 0.25 +end atoms_frac + +mp_grid = 4 4 4 + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 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0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 +end kpoints diff --git a/test-suite/checkpoints/gaas_shc_postw90/Makefile b/test-suite/checkpoints/gaas_shc_postw90/Makefile new file mode 100644 index 000000000..b547deeae --- /dev/null +++ b/test-suite/checkpoints/gaas_shc_postw90/Makefile @@ -0,0 +1,18 @@ +all: $(patsubst %.win, %.chk.fmt.bz2, $(wildcard *.win)) + +%.chk.fmt.bz2: %.win %.mmn %.amn + $(eval SEEDNAME:=$(patsubst %.win, %, $<)) + echo $(SEEDNAME) + ../../../wannier90.x $< && ../../../w90chk2chk.x -u2f $(SEEDNAME) && bzip2 $(SEEDNAME).chk.fmt && rm $(SEEDNAME).chk + +%.mmn: %.mmn.bz2 + $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).mmn + +%.amn: %.amn.bz2 + $(eval SEEDNAME:=$(patsubst %.amn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).amn + +.PHONY: all diff --git a/test-suite/checkpoints/pt_shc_postw90/Makefile b/test-suite/checkpoints/pt_shc_postw90/Makefile new file mode 100644 index 000000000..b547deeae --- /dev/null +++ b/test-suite/checkpoints/pt_shc_postw90/Makefile @@ -0,0 +1,18 @@ +all: $(patsubst %.win, %.chk.fmt.bz2, $(wildcard *.win)) + +%.chk.fmt.bz2: %.win %.mmn %.amn + $(eval SEEDNAME:=$(patsubst %.win, %, $<)) + echo $(SEEDNAME) + ../../../wannier90.x $< && ../../../w90chk2chk.x -u2f $(SEEDNAME) && bzip2 $(SEEDNAME).chk.fmt && rm $(SEEDNAME).chk + +%.mmn: %.mmn.bz2 + $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).mmn + +%.amn: %.amn.bz2 + $(eval SEEDNAME:=$(patsubst %.amn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).amn + +.PHONY: all diff --git a/test-suite/checkpoints/pt_shc_postw90/Pt.amn.bz2 b/test-suite/checkpoints/pt_shc_postw90/Pt.amn.bz2 new file mode 100644 index 000000000..86704df3a Binary files /dev/null and b/test-suite/checkpoints/pt_shc_postw90/Pt.amn.bz2 differ diff --git a/test-suite/checkpoints/pt_shc_postw90/Pt.chk.fmt.bz2 b/test-suite/checkpoints/pt_shc_postw90/Pt.chk.fmt.bz2 new file mode 100644 index 000000000..28ec75e1b Binary files /dev/null and b/test-suite/checkpoints/pt_shc_postw90/Pt.chk.fmt.bz2 differ diff --git a/test-suite/checkpoints/pt_shc_postw90/Pt.eig b/test-suite/checkpoints/pt_shc_postw90/Pt.eig new file mode 100644 index 000000000..f64e26bc2 --- /dev/null +++ b/test-suite/checkpoints/pt_shc_postw90/Pt.eig @@ -0,0 +1,2560 @@ + 1 1 7.605638534618 + 2 1 7.605638534619 + 3 1 13.595532497071 + 4 1 13.595532497071 + 5 1 13.595532532202 + 6 1 13.595532532202 + 7 1 14.580081333908 + 8 1 14.580081333908 + 9 1 16.402469056294 + 10 1 16.402469056294 + 11 1 16.402469127034 + 12 1 16.402469127034 + 13 1 34.092421110473 + 14 1 34.092421110473 + 15 1 38.164468711838 + 16 1 38.164468711839 + 17 1 39.188313052616 + 18 1 39.188313052616 + 19 1 39.188313052640 + 20 1 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62.921260406376 + 36 64 62.921260408399 + 37 64 63.941653212066 + 38 64 63.941653212435 + 39 64 72.693322719334 + 40 64 72.693322720016 diff --git a/test-suite/checkpoints/pt_shc_postw90/Pt.mmn.bz2 b/test-suite/checkpoints/pt_shc_postw90/Pt.mmn.bz2 new file mode 100644 index 000000000..f8c2fba83 Binary files /dev/null and b/test-suite/checkpoints/pt_shc_postw90/Pt.mmn.bz2 differ diff --git a/test-suite/checkpoints/pt_shc_postw90/Pt.spn.bz2 b/test-suite/checkpoints/pt_shc_postw90/Pt.spn.bz2 new file mode 100644 index 000000000..643adaefe Binary files /dev/null and b/test-suite/checkpoints/pt_shc_postw90/Pt.spn.bz2 differ diff --git a/test-suite/checkpoints/pt_shc_postw90/Pt.win b/test-suite/checkpoints/pt_shc_postw90/Pt.win new file mode 100644 index 000000000..6ae521ceb --- /dev/null +++ b/test-suite/checkpoints/pt_shc_postw90/Pt.win @@ -0,0 +1,138 @@ +shc_freq_scan = false +shc_alpha = 1 +shc_beta = 2 +shc_gamma = 3 +spn_formatted = true + +#kpath = true +kpath_task = bands+shc +kpath_bands_colour = shc +kpath_num_points = 400 +#kubo_adpt_smr = false +#kubo_smr_fixed_en_width = 1 +#fermi_energy = 17.9919 + +begin kpoint_path +W 0.75 0.50 0.25 L 0.50 0.00 0.00 +L 0.50 0.00 0.00 G 0.00 0.00 0.00 +G 0.00 0.00 0.00 X 0.50 0.50 0.00 +X 0.50 0.50 0.00 W 0.75 0.50 0.25 +W 0.75 0.50 0.25 G 0.00 0.00 0.00 +end kpoint_path + +#kslice = true +kslice_task = shc+fermi_lines +kslice_2dkmesh = 400 +kslice_corner = 0.0 0.0 0.0 +kslice_b1 = 1.00 0.00 0.00 +kslice_b2 = 0.3535533905932738 1.0606601717798214 0.00 + +berry = true +berry_task = eval_shc +berry_kmesh = 10 +berry_curv_unit = ang2 +#berry_curv_adpt_kmesh = 5 +#berry_curv_adpt_kmesh_thresh = 100.0 + +fermi_energy_min = 6 +fermi_energy_max = 26 +fermi_energy_step = 0.1 + +num_bands = 40 +num_wann = 18 + +dis_win_min = 0.0d0 +dis_win_max = 60.0d0 +dis_froz_min = 0.0d0 +dis_froz_max = 30.00d0 +dis_num_iter = 2000 +dis_conv_tol = 1.0e-10 +conv_tol = 1.0e-10 +conv_window = 40 +num_iter = 2000 +guiding_centres = T + +spinors = true +begin projections +Pt: d;s;p +end projections + +begin unit_cell_cart +bohr +-3.703863220455861e0 0.000000000000000e0 3.703863220455861e0 + 0.000000000000000e0 3.703863220455861e0 3.703863220455861e0 +-3.703863220455861e0 3.703863220455861e0 0.000000000000000e0 +end unit_cell_cart + +begin atoms_frac +Pt 0.000 0.000 0.000 +end atoms_frac + +mp_grid = 4 4 4 + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 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0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 +end kpoints diff --git a/test-suite/tests/jobconfig b/test-suite/tests/jobconfig index 6f4cb4bd5..9fcaa5a12 100644 --- a/test-suite/tests/jobconfig +++ b/test-suite/tests/jobconfig @@ -195,12 +195,24 @@ program = POSTW90_GENINTERPDAT_OK inputs_args = ('silicon.win', '') output = silicon_geninterp.dat +# Test of the electrical conductivity in BoltzWann +[testpostw90_boltzwann/] +program = POSTW90_BOLTZWANN_ELCOND_OK +inputs_args = ('silicon.win', '') +output = silicon_elcond.dat + # Test of AHC for bcc iron [testpostw90_fe_ahc/] program = POSTW90_WPOUT_OK inputs_args = ('Fe.win', '') output = Fe.wpout +# Test of AHC for bcc iron with adaptive mesh refinement and Fermi scan +[testpostw90_fe_ahc_adaptandfermi/] +program = POSTW90_FERMISCAN_OK +inputs_args = ('Fe.win', '') +output = Fe-ahc-fermiscan.dat + # Test of Orbital Magnetisation for bcc iron [testpostw90_fe_morb/] program = POSTW90_WPOUT_OK @@ -334,6 +346,42 @@ program = WANNIER90_SLWFC_WOUT_OK inputs_args = ('gaas.win', '') output = gaas.wout +# Test of SHC for fcc platinum +[testpostw90_pt_shc/] +program = POSTW90_SHCFERMIDAT_OK +inputs_args = ('Pt.win', '') +output = Pt-shc-fermiscan.dat + +# Test of ac SHC for GaAs +[testpostw90_gaas_shc/] +program = POSTW90_SHCFREQDAT_OK +inputs_args = ('GaAs.win', '') +output = GaAs-shc-freqscan.dat + +# Test of kpath with SHC as color for fcc platinum +[testpostw90_pt_kpathbandsshc/] +program = POSTW90_SHCKPATHBANDSDAT_OK +inputs_args = ('Pt.win', '') +output = Pt-bands.dat + +# Test of kpath SHC for fcc platinum +[testpostw90_pt_kpathshc/] +program = POSTW90_SHCKPATHDAT_OK +inputs_args = ('Pt.win', '') +output = Pt-shc.dat + +# Test of kslice SHC for fcc platinum +[testpostw90_pt_ksliceshc/] +program = POSTW90_SHCKSLICEDAT_OK +inputs_args = ('Pt.win', '') +output = Pt-kslice-shc.dat + +# Test of symmetry adapted WFs with disentnanglement +[testw90_disentanglement_sawfs] +program = WANNIER90_DISENTANGLEMENT_SAWFS +inputs_args = ('H3S.win', '') +output = H3S.wout + [categories] wannier_only = testw90_* postw90_only = testpostw90_* diff --git a/test-suite/tests/testpostw90_boltzwann/.gitignore b/test-suite/tests/testpostw90_boltzwann/.gitignore new file mode 100644 index 000000000..493ca40ea --- /dev/null +++ b/test-suite/tests/testpostw90_boltzwann/.gitignore @@ -0,0 +1,9 @@ +silicon.wpout +silicon.mmn +silicon_boltzdos.dat +silicon_kappa.dat +silicon_seebeck.dat +silicon_sigmas.dat +silicon_tdf.dat + + diff --git a/test-suite/tests/testpostw90_boltzwann/Makefile b/test-suite/tests/testpostw90_boltzwann/Makefile new file mode 100644 index 000000000..c1fbf97ab --- /dev/null +++ b/test-suite/tests/testpostw90_boltzwann/Makefile @@ -0,0 +1,14 @@ +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) + +%.chk: %.chk.fmt.bz2 + $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt + +%.mmn: %.mmn.bz2 + $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).mmn + + +.PHONY: all diff --git a/test-suite/tests/testpostw90_boltzwann/benchmark.out.default.inp=silicon.win b/test-suite/tests/testpostw90_boltzwann/benchmark.out.default.inp=silicon.win new file mode 100644 index 000000000..cae01eb0a --- /dev/null +++ b/test-suite/tests/testpostw90_boltzwann/benchmark.out.default.inp=silicon.win @@ -0,0 +1,4 @@ +# Written by the BoltzWann module of the Wannier90 code. +# [Electrical conductivity in SI units, i.e. in 1/Ohm/m] +# Mu(eV) Temp(K) ElCond_xx ElCond_xy ElCond_yy ElCond_xz ElCond_yz ElCond_zz + 5.000000000 300.0000000 6504317.803 -207173.9111 6669730.422 200281.9835 209188.4251 6478066.135 diff --git a/test-suite/tests/testpostw90_boltzwann/silicon.amn b/test-suite/tests/testpostw90_boltzwann/silicon.amn new file mode 100644 index 000000000..f6072d95b --- /dev/null +++ b/test-suite/tests/testpostw90_boltzwann/silicon.amn @@ -0,0 +1,6146 @@ +Created on 25Feb2006 at 11:03:51 + 12 64 8 + 1 1 1 -315.325490567895 -503.972348172530 + 2 1 1 892.950763763228 76.260721634836 + 3 1 1 -1.817901199005 199.674481480512 + 4 1 1 -26.791281928432 275.688279394745 + 5 1 1 405.082554987119 159.308451527596 + 6 1 1 378.240989138255 -149.462940708796 + 7 1 1 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b/test-suite/tests/testpostw90_boltzwann/silicon.win new file mode 100644 index 000000000..c3263adfa --- /dev/null +++ b/test-suite/tests/testpostw90_boltzwann/silicon.win @@ -0,0 +1,124 @@ +num_bands = 12 +num_wann = 8 +use_ws_distance = true +search_shells=12 + +boltzwann = true +boltz_calc_also_dos = true +boltz_dos_energy_step = 0.1 +smr_type = gauss +boltz_dos_adpt_smr = false +boltz_dos_smr_fixed_en_width = 0.03 +kmesh = 20 +boltz_mu_min = 5. +boltz_mu_max = 5. +boltz_mu_step = 0.01 +boltz_temp_min = 300. +boltz_temp_max = 300. +boltz_temp_step = 50 +boltz_relax_time = 10. + +dis_win_max = 17.0d0 +dis_froz_max = 6.4d0 +dis_num_iter = 120 +dis_mix_ratio = 1.d0 +dis_conv_tol = 1.0e-13 + +num_iter = 300 +num_print_cycles = 10 + +Begin Atoms_Frac +Si -0.25 0.75 -0.25 +Si 0.00 0.00 0.00 +End Atoms_Frac + +Begin Projections +Si : sp3 +End Projections + +begin kpoint_path +L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 +G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 +end kpoint_path + + +Begin Unit_Cell_Cart +-2.6988 0.0000 2.6988 + 0.0000 2.6988 2.6988 +-2.6988 2.6988 0.0000 +End Unit_Cell_Cart + + +mp_grid = 4 4 4 + + +begin kpoints +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 +End Kpoints + + diff --git a/test-suite/tests/testpostw90_fe_ahc/.gitignore b/test-suite/tests/testpostw90_fe_ahc/.gitignore index 2d0f65e1b..9e9a02da9 100644 --- a/test-suite/tests/testpostw90_fe_ahc/.gitignore +++ b/test-suite/tests/testpostw90_fe_ahc/.gitignore @@ -1,4 +1,4 @@ *.wpout *.chk w90chk2chk.log -.mmn +*.mmn diff --git a/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.amn b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.amn new file mode 120000 index 000000000..ecb5d98ac --- /dev/null +++ b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.amn @@ -0,0 +1 @@ +../testpostw90_fe_ahc/Fe.amn \ No newline at end of file diff --git a/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.chk.fmt.bz2 b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.chk.fmt.bz2 new file mode 120000 index 000000000..116d38727 --- /dev/null +++ b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.chk.fmt.bz2 @@ -0,0 +1 @@ +../testpostw90_fe_ahc/Fe.chk.fmt.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.eig b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.eig new file mode 120000 index 000000000..08f3781ae --- /dev/null +++ b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.eig @@ -0,0 +1 @@ +../testpostw90_fe_ahc/Fe.eig \ No newline at end of file diff --git a/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.mmn.bz2 b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.mmn.bz2 new file mode 120000 index 000000000..a4d0bffec --- /dev/null +++ b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.mmn.bz2 @@ -0,0 +1 @@ +../testpostw90_fe_ahc/Fe.mmn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.win b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.win new file mode 100644 index 000000000..9a0da6753 --- /dev/null +++ b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.win @@ -0,0 +1,70 @@ +num_bands = 28 +num_wann = 18 +use_ws_distance = .false. +search_shells=12 + +dis_win_min = -8.0d0 +dis_win_max = 70.0d0 +dis_froz_min = -8.0d0 +dis_froz_max = 30.0d0 +dis_num_iter = 500 + +num_iter = 200 +dis_mix_ratio = 1.0 + +spinors = true +begin projections +Fe: sp3d2;dxy;dxz;dyz +end projections + +fermi_energy_min = 11.6279 +fermi_energy_max = 13.6279 +fermi_energy_step = 0.2 + +uHu_formatted = .true. + +berry = true +berry_task = ahc!+morb +berry_kmesh = 10 10 10 + +berry_curv_adpt_kmesh = 5 5 5 +berry_curv_adpt_kmesh_thresh = 10 + +!kpath = true +!kpath_task = bands+morb +!kpath_num_points=500 +begin kpoint_path +G 0.0000 0.0000 0.0000 H 0.500 -0.5000 -0.5000 +H 0.500 -0.5000 -0.5000 P 0.7500 0.2500 -0.2500 +end kpoint_path + +#kslice = true +#kslice_task = morb+fermi_lines +#kslice_2dkmesh = 50 50 +#kslice_corner = 0.0 0.0 0.0 +#kslice_b1 = 0.5 -0.5 -0.5 +#kslice_b2 = 0.5 0.5 0.5 + +begin unit_cell_cart +bohr + 2.71175 2.71175 2.71175 +-2.71175 2.71175 2.71175 +-2.71175 -2.71175 2.71175 +end unit_cell_cart + +begin atoms_frac +Fe 0.000 0.000 0.000 +end atoms_frac + +mp_grid = 2 2 2 + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.50000000 +end kpoints diff --git a/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Makefile b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Makefile new file mode 100644 index 000000000..c1fbf97ab --- /dev/null +++ b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Makefile @@ -0,0 +1,14 @@ +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) + +%.chk: %.chk.fmt.bz2 + $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt + +%.mmn: %.mmn.bz2 + $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).mmn + + +.PHONY: all diff --git a/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/benchmark.out.default.inp=Fe.win b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/benchmark.out.default.inp=Fe.win new file mode 100644 index 000000000..a1ce772f8 --- /dev/null +++ b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/benchmark.out.default.inp=Fe.win @@ -0,0 +1,11 @@ + 11.627900 50.845203 -50.619458 157.962756 + 11.827900 20.541495 -20.578261 568.011017 + 12.027900 73.684613 -73.701303 533.909220 + 12.227900 32.332682 -32.350845 210.635328 + 12.427900 1.291984 -1.290424 11.323568 + 12.627900 41.926963 -41.913963 722.267035 + 12.827900 35.739944 -35.798745 2804.956845 + 13.027900 -5.553881 5.561349 124.550233 + 13.227900 4.113229 -4.105007 142.046112 + 13.427900 -1.363268 1.404604 -10.104289 + 13.627900 0.001088 0.006733 90.262635 diff --git a/test-suite/tests/testpostw90_gaas_shc/.gitignore b/test-suite/tests/testpostw90_gaas_shc/.gitignore new file mode 100644 index 000000000..4b7f86fc2 --- /dev/null +++ b/test-suite/tests/testpostw90_gaas_shc/.gitignore @@ -0,0 +1,5 @@ +GaAs-shc-freqscan.dat +GaAs.wpout +GaAs.amn +GaAs.mmn +GaAs.spn diff --git a/test-suite/tests/testpostw90_gaas_shc/GaAs.amn.bz2 b/test-suite/tests/testpostw90_gaas_shc/GaAs.amn.bz2 new file mode 120000 index 000000000..45c7d4725 --- /dev/null +++ b/test-suite/tests/testpostw90_gaas_shc/GaAs.amn.bz2 @@ -0,0 +1 @@ +../../checkpoints/gaas_shc_postw90/GaAs.amn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_gaas_shc/GaAs.chk.fmt.bz2 b/test-suite/tests/testpostw90_gaas_shc/GaAs.chk.fmt.bz2 new file mode 120000 index 000000000..b76bf4840 --- /dev/null +++ b/test-suite/tests/testpostw90_gaas_shc/GaAs.chk.fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/gaas_shc_postw90/GaAs.chk.fmt.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_gaas_shc/GaAs.eig b/test-suite/tests/testpostw90_gaas_shc/GaAs.eig new file mode 120000 index 000000000..bc7b4eff2 --- /dev/null +++ b/test-suite/tests/testpostw90_gaas_shc/GaAs.eig @@ -0,0 +1 @@ +../../checkpoints/gaas_shc_postw90/GaAs.eig \ No newline at end of file diff --git a/test-suite/tests/testpostw90_gaas_shc/GaAs.mmn.bz2 b/test-suite/tests/testpostw90_gaas_shc/GaAs.mmn.bz2 new file mode 120000 index 000000000..79c4ddef1 --- /dev/null +++ b/test-suite/tests/testpostw90_gaas_shc/GaAs.mmn.bz2 @@ -0,0 +1 @@ +../../checkpoints/gaas_shc_postw90/GaAs.mmn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_gaas_shc/GaAs.spn.bz2 b/test-suite/tests/testpostw90_gaas_shc/GaAs.spn.bz2 new file mode 100644 index 000000000..7ac0ca760 Binary files /dev/null and b/test-suite/tests/testpostw90_gaas_shc/GaAs.spn.bz2 differ diff --git a/test-suite/tests/testpostw90_gaas_shc/GaAs.win b/test-suite/tests/testpostw90_gaas_shc/GaAs.win new file mode 100644 index 000000000..e2acd1344 --- /dev/null +++ b/test-suite/tests/testpostw90_gaas_shc/GaAs.win @@ -0,0 +1,129 @@ +shc_freq_scan = true +shc_alpha = 1 +shc_beta = 2 +shc_gamma = 3 +spn_formatted = true + +berry = true +berry_task = shc +berry_kmesh = 10 + +fermi_energy = 7.9366 + +kubo_freq_min = 0.0 +kubo_freq_max = 8.0 +kubo_freq_step = 0.01 +#kubo_eigval_max + +# use scissors_shift +scissors_shift = 1.117 +num_valence_bands = 8 +# or use shc_bandshift +#shc_bandshift = true +#shc_bandshift_firstband = 9 +#shc_bandshift_energyshift = 1.117 + +kubo_adpt_smr = false +#kubo_adpt_smr_fac = 1.414 +#kubo_adpt_smr_max = 1.0 +kubo_smr_fixed_en_width = 0.05 + +exclude_bands = 1-10 +num_bands = 16 +num_wann = 16 + +dis_num_iter = 1000 + +dis_conv_tol = 1.0e-10 +conv_tol = 1.0e-10 +conv_window = 40 + +num_iter = 1000 +guiding_centres = T + +spinors = true +begin projections +As:sp3 +Ga:sp3 +end projections + +begin unit_cell_cart +bohr +-5.342256 0 5.342256 +0 5.342256 5.342256 +-5.342256 5.342256 0 +end unit_cell_cart + +begin atoms_frac +Ga 0.00 0.00 0.00 +As 0.25 0.25 0.25 +end atoms_frac + +mp_grid = 4 4 4 + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 +end kpoints diff --git a/test-suite/tests/testpostw90_gaas_shc/Makefile b/test-suite/tests/testpostw90_gaas_shc/Makefile new file mode 100644 index 000000000..be37a8d48 --- /dev/null +++ b/test-suite/tests/testpostw90_gaas_shc/Makefile @@ -0,0 +1,24 @@ +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) $(patsubst %.amn.bz2, %.amn, $(wildcard *.amn.bz2)) $(patsubst %.spn.bz2, %.spn, $(wildcard *.spn.bz2)) + +%.chk: %.chk.fmt.bz2 + $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt + +%.mmn: %.mmn.bz2 + $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).mmn + +%.amn: %.amn.bz2 + $(eval SEEDNAME:=$(patsubst %.amn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).amn + +%.spn: %.spn.bz2 + $(eval SEEDNAME:=$(patsubst %.spn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).spn + + +.PHONY: all diff --git a/test-suite/tests/testpostw90_gaas_shc/benchmark.out.default.inp=GaAs.win b/test-suite/tests/testpostw90_gaas_shc/benchmark.out.default.inp=GaAs.win new file mode 100644 index 000000000..56878d9ef --- /dev/null +++ b/test-suite/tests/testpostw90_gaas_shc/benchmark.out.default.inp=GaAs.win @@ -0,0 +1,802 @@ +#No. Frequency(eV) Re(sigma)((hbar/e)*S/cm) Im(sigma)((hbar/e)*S/cm) + 1 0.000000 -0.42820457E+03 0.00000000E+00 + 2 0.010000 -0.42820226E+03 0.23134881E-01 + 3 0.020000 -0.42819534E+03 0.46276298E-01 + 4 0.030000 -0.42818379E+03 0.69430789E-01 + 5 0.040000 -0.42816763E+03 0.92604896E-01 + 6 0.050000 -0.42814684E+03 0.11580517E+00 + 7 0.060000 -0.42812141E+03 0.13903815E+00 + 8 0.070000 -0.42809135E+03 0.16231042E+00 + 9 0.080000 -0.42805664E+03 0.18562854E+00 + 10 0.090000 -0.42801727E+03 0.20899910E+00 + 11 0.100000 -0.42797323E+03 0.23242871E+00 + 12 0.110000 -0.42792451E+03 0.25592398E+00 + 13 0.120000 -0.42787110E+03 0.27949154E+00 + 14 0.130000 -0.42781297E+03 0.30313805E+00 + 15 0.140000 -0.42775012E+03 0.32687019E+00 + 16 0.150000 -0.42768253E+03 0.35069466E+00 + 17 0.160000 -0.42761017E+03 0.37461817E+00 + 18 0.170000 -0.42753303E+03 0.39864749E+00 + 19 0.180000 -0.42745108E+03 0.42278938E+00 + 20 0.190000 -0.42736430E+03 0.44705065E+00 + 21 0.200000 -0.42727267E+03 0.47143814E+00 + 22 0.210000 -0.42717616E+03 0.49595872E+00 + 23 0.220000 -0.42707474E+03 0.52061928E+00 + 24 0.230000 -0.42696839E+03 0.54542677E+00 + 25 0.240000 -0.42685708E+03 0.57038816E+00 + 26 0.250000 -0.42674076E+03 0.59551044E+00 + 27 0.260000 -0.42661942E+03 0.62080068E+00 + 28 0.270000 -0.42649301E+03 0.64626594E+00 + 29 0.280000 -0.42636151E+03 0.67191335E+00 + 30 0.290000 -0.42622487E+03 0.69775008E+00 + 31 0.300000 -0.42608305E+03 0.72378333E+00 + 32 0.310000 -0.42593602E+03 0.75002033E+00 + 33 0.320000 -0.42578373E+03 0.77646837E+00 + 34 0.330000 -0.42562615E+03 0.80313478E+00 + 35 0.340000 -0.42546322E+03 0.83002691E+00 + 36 0.350000 -0.42529490E+03 0.85715218E+00 + 37 0.360000 -0.42512114E+03 0.88451801E+00 + 38 0.370000 -0.42494190E+03 0.91213190E+00 + 39 0.380000 -0.42475712E+03 0.94000135E+00 + 40 0.390000 -0.42456676E+03 0.96813393E+00 + 41 0.400000 -0.42437076E+03 0.99653722E+00 + 42 0.410000 -0.42416905E+03 0.10252188E+01 + 43 0.420000 -0.42396160E+03 0.10541864E+01 + 44 0.430000 -0.42374834E+03 0.10834477E+01 + 45 0.440000 -0.42352921E+03 0.11130102E+01 + 46 0.450000 -0.42330414E+03 0.11428819E+01 + 47 0.460000 -0.42307309E+03 0.11730703E+01 + 48 0.470000 -0.42283598E+03 0.12035832E+01 + 49 0.480000 -0.42259274E+03 0.12344283E+01 + 50 0.490000 -0.42234332E+03 0.12656134E+01 + 51 0.500000 -0.42208763E+03 0.12971462E+01 + 52 0.510000 -0.42182562E+03 0.13290344E+01 + 53 0.520000 -0.42155720E+03 0.13612857E+01 + 54 0.530000 -0.42128231E+03 0.13939076E+01 + 55 0.540000 -0.42100088E+03 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0.55327353E+03 -0.58985140E+02 + 792 7.910000 0.55422056E+03 -0.38969023E+02 + 793 7.920000 0.55169555E+03 -0.17991726E+02 + 794 7.930000 0.54448385E+03 0.34111089E+01 + 795 7.940000 0.53170288E+03 0.23787519E+02 + 796 7.950000 0.51324303E+03 0.40980604E+02 + 797 7.960000 0.49034646E+03 0.52671194E+02 + 798 7.970000 0.46554204E+03 0.57495889E+02 + 799 7.980000 0.44165511E+03 0.55640521E+02 + 800 7.990000 0.42097818E+03 0.48610087E+02 + 801 8.000000 0.40466629E+03 0.38906067E+02 diff --git a/test-suite/tests/testpostw90_pt_kpathbandsshc/.gitignore b/test-suite/tests/testpostw90_pt_kpathbandsshc/.gitignore new file mode 100644 index 000000000..cccee0ed1 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_kpathbandsshc/.gitignore @@ -0,0 +1,9 @@ +Pt-bands.dat +Pt-bands.pdf +Pt-bands.gnu +Pt-bands.py +Pt-path.kpt +Pt.wpout +Pt.amn +Pt.mmn +Pt.spn diff --git a/test-suite/tests/testpostw90_pt_kpathbandsshc/Makefile b/test-suite/tests/testpostw90_pt_kpathbandsshc/Makefile new file mode 100644 index 000000000..be37a8d48 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_kpathbandsshc/Makefile @@ -0,0 +1,24 @@ +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) $(patsubst %.amn.bz2, %.amn, $(wildcard *.amn.bz2)) $(patsubst %.spn.bz2, %.spn, $(wildcard *.spn.bz2)) + +%.chk: %.chk.fmt.bz2 + $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt + +%.mmn: %.mmn.bz2 + $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).mmn + +%.amn: %.amn.bz2 + $(eval SEEDNAME:=$(patsubst %.amn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).amn + +%.spn: %.spn.bz2 + $(eval SEEDNAME:=$(patsubst %.spn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).spn + + +.PHONY: all diff --git a/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.amn.bz2 b/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.amn.bz2 new file mode 120000 index 000000000..a358ce810 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.amn.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.amn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.chk.fmt.bz2 b/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.chk.fmt.bz2 new file mode 120000 index 000000000..1229bde58 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.chk.fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.chk.fmt.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.eig b/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.eig new file mode 120000 index 000000000..4e933729b --- /dev/null +++ b/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.eig @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.eig \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.mmn.bz2 b/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.mmn.bz2 new file mode 120000 index 000000000..a73417d80 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.mmn.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.mmn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.spn.bz2 b/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.spn.bz2 new file mode 120000 index 000000000..4f2a73bd3 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.spn.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.spn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.win b/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.win new file mode 100644 index 000000000..93aae4caa --- /dev/null +++ b/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.win @@ -0,0 +1,138 @@ +shc_freq_scan = false +shc_alpha = 1 +shc_beta = 2 +shc_gamma = 3 +spn_formatted = true + +kpath = true +kpath_task = bands +kpath_bands_colour = shc +kpath_num_points = 10 +kubo_adpt_smr = false +kubo_smr_fixed_en_width = 1 +fermi_energy = 17.9919 + +begin kpoint_path +W 0.75 0.50 0.25 L 0.50 0.00 0.00 +L 0.50 0.00 0.00 G 0.00 0.00 0.00 +G 0.00 0.00 0.00 X 0.50 0.50 0.00 +X 0.50 0.50 0.00 W 0.75 0.50 0.25 +W 0.75 0.50 0.25 G 0.00 0.00 0.00 +end kpoint_path + +#kslice = true +kslice_task = shc+fermi_lines +kslice_2dkmesh = 400 +kslice_corner = 0.0 0.0 0.0 +kslice_b1 = 1.00 0.00 0.00 +kslice_b2 = 0.3535533905932738 1.0606601717798214 0.00 + +#berry = true +berry_task = eval_shc +berry_kmesh = 10 +berry_curv_unit = ang2 +#berry_curv_adpt_kmesh = 5 +#berry_curv_adpt_kmesh_thresh = 100.0 + +#fermi_energy_min = 6 +#fermi_energy_max = 26 +#fermi_energy_step = 0.1 + +num_bands = 40 +num_wann = 18 + +dis_win_min = 0.0d0 +dis_win_max = 60.0d0 +dis_froz_min = 0.0d0 +dis_froz_max = 30.00d0 +dis_num_iter = 2000 +dis_conv_tol = 1.0e-10 +conv_tol = 1.0e-10 +conv_window = 40 +num_iter = 2000 +guiding_centres = T + +spinors = true +begin projections +Pt: d;s;p +end projections + +begin unit_cell_cart +bohr +-3.703863220455861e0 0.000000000000000e0 3.703863220455861e0 + 0.000000000000000e0 3.703863220455861e0 3.703863220455861e0 +-3.703863220455861e0 3.703863220455861e0 0.000000000000000e0 +end unit_cell_cart + +begin atoms_frac +Pt 0.000 0.000 0.000 +end atoms_frac + +mp_grid = 4 4 4 + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 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0.27516300E+01 0.47145638E+02 0.00000000E+00 + 0.28661195E+01 0.46056144E+02 0.00000000E+00 + 0.29806091E+01 0.44650687E+02 0.00000000E+00 + 0.30950986E+01 0.42996778E+02 0.00000000E+00 + 0.32095881E+01 0.41144566E+02 0.00000000E+00 + 0.33240776E+01 0.39140371E+02 0.00000000E+00 + 0.34385672E+01 0.37120335E+02 0.00000000E+00 + 0.35530567E+01 0.35056524E+02 0.00000000E+00 + 0.36675462E+01 0.33014714E+02 0.00000000E+00 + 0.37820358E+01 0.31519334E+02 0.00000000E+00 + 0.38965253E+01 0.30996605E+02 0.00000000E+00 + 0.40110148E+01 0.30733737E+02 0.00000000E+00 + 0.41255043E+01 0.30654387E+02 -0.18414430E+01 + 0.42399939E+01 0.30698044E+02 0.00000000E+00 + 0.43544834E+01 0.30844647E+02 0.00000000E+00 + 0.44689729E+01 0.31206829E+02 0.00000000E+00 + 0.45834624E+01 0.31681031E+02 0.00000000E+00 + 0.46979520E+01 0.32127722E+02 0.00000000E+00 + 0.48124415E+01 0.32439870E+02 0.00000000E+00 + 0.49244443E+01 0.32551275E+02 0.00000000E+00 + 0.50364471E+01 0.32793474E+02 0.00000000E+00 + 0.51484499E+01 0.33447594E+02 0.00000000E+00 + 0.52604526E+01 0.34470333E+02 0.00000000E+00 + 0.53724554E+01 0.35768749E+02 0.00000000E+00 + 0.54844582E+01 0.37239069E+02 0.00000000E+00 + 0.55964610E+01 0.38817027E+02 0.00000000E+00 + 0.57084638E+01 0.40377049E+02 0.00000000E+00 + 0.58204666E+01 0.41826517E+02 0.00000000E+00 + 0.59324694E+01 0.43122548E+02 0.00000000E+00 + 0.60444721E+01 0.44260711E+02 0.00000000E+00 + 0.61564749E+01 0.45261604E+02 0.00000000E+00 + 0.62684777E+01 0.46124772E+02 0.00000000E+00 + 0.63804805E+01 0.46868793E+02 0.00000000E+00 + 0.64924833E+01 0.47489796E+02 0.00000000E+00 + 0.66044861E+01 0.47919529E+02 0.00000000E+00 + 0.67178249E+01 0.48058002E+02 0.00000000E+00 + diff --git a/test-suite/tests/testpostw90_pt_kpathshc/.gitignore b/test-suite/tests/testpostw90_pt_kpathshc/.gitignore new file mode 100644 index 000000000..182afb070 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_kpathshc/.gitignore @@ -0,0 +1,8 @@ +Pt-shc.dat +Pt-shc.pdf +Pt-shc.gnu +Pt-shc.py +Pt.wpout +Pt.amn +Pt.mmn +Pt.spn diff --git a/test-suite/tests/testpostw90_pt_kpathshc/Makefile b/test-suite/tests/testpostw90_pt_kpathshc/Makefile new file mode 100644 index 000000000..be37a8d48 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_kpathshc/Makefile @@ -0,0 +1,24 @@ +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) $(patsubst %.amn.bz2, %.amn, $(wildcard *.amn.bz2)) $(patsubst %.spn.bz2, %.spn, $(wildcard *.spn.bz2)) + +%.chk: %.chk.fmt.bz2 + $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt + +%.mmn: %.mmn.bz2 + $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).mmn + +%.amn: %.amn.bz2 + $(eval SEEDNAME:=$(patsubst %.amn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).amn + +%.spn: %.spn.bz2 + $(eval SEEDNAME:=$(patsubst %.spn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).spn + + +.PHONY: all diff --git a/test-suite/tests/testpostw90_pt_kpathshc/Pt.amn.bz2 b/test-suite/tests/testpostw90_pt_kpathshc/Pt.amn.bz2 new file mode 120000 index 000000000..a358ce810 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_kpathshc/Pt.amn.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.amn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_kpathshc/Pt.chk.fmt.bz2 b/test-suite/tests/testpostw90_pt_kpathshc/Pt.chk.fmt.bz2 new file mode 120000 index 000000000..1229bde58 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_kpathshc/Pt.chk.fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.chk.fmt.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_kpathshc/Pt.eig b/test-suite/tests/testpostw90_pt_kpathshc/Pt.eig new file mode 120000 index 000000000..4e933729b --- /dev/null +++ b/test-suite/tests/testpostw90_pt_kpathshc/Pt.eig @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.eig \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_kpathshc/Pt.mmn.bz2 b/test-suite/tests/testpostw90_pt_kpathshc/Pt.mmn.bz2 new file mode 120000 index 000000000..a73417d80 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_kpathshc/Pt.mmn.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.mmn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_kpathshc/Pt.spn.bz2 b/test-suite/tests/testpostw90_pt_kpathshc/Pt.spn.bz2 new file mode 120000 index 000000000..4f2a73bd3 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_kpathshc/Pt.spn.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.spn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_kpathshc/Pt.win b/test-suite/tests/testpostw90_pt_kpathshc/Pt.win new file mode 100644 index 000000000..376edd3ec --- /dev/null +++ b/test-suite/tests/testpostw90_pt_kpathshc/Pt.win @@ -0,0 +1,138 @@ +shc_freq_scan = false +shc_alpha = 1 +shc_beta = 2 +shc_gamma = 3 +spn_formatted = true + +kpath = true +kpath_task = shc +#kpath_bands_colour = shc +kpath_num_points = 10 +kubo_adpt_smr = false +kubo_smr_fixed_en_width = 1 +fermi_energy = 17.9919 + +begin kpoint_path +W 0.75 0.50 0.25 L 0.50 0.00 0.00 +L 0.50 0.00 0.00 G 0.00 0.00 0.00 +G 0.00 0.00 0.00 X 0.50 0.50 0.00 +X 0.50 0.50 0.00 W 0.75 0.50 0.25 +W 0.75 0.50 0.25 G 0.00 0.00 0.00 +end kpoint_path + +#kslice = true +kslice_task = shc+fermi_lines +kslice_2dkmesh = 400 +kslice_corner = 0.0 0.0 0.0 +kslice_b1 = 1.00 0.00 0.00 +kslice_b2 = 0.3535533905932738 1.0606601717798214 0.00 + +#berry = true +berry_task = eval_shc +berry_kmesh = 10 +berry_curv_unit = ang2 +#berry_curv_adpt_kmesh = 5 +#berry_curv_adpt_kmesh_thresh = 100.0 + +#fermi_energy_min = 6 +#fermi_energy_max = 26 +#fermi_energy_step = 0.1 + +num_bands = 40 +num_wann = 18 + +dis_win_min = 0.0d0 +dis_win_max = 60.0d0 +dis_froz_min = 0.0d0 +dis_froz_max = 30.00d0 +dis_num_iter = 2000 +dis_conv_tol = 1.0e-10 +conv_tol = 1.0e-10 +conv_window = 40 +num_iter = 2000 +guiding_centres = T + +spinors = true +begin projections +Pt: d;s;p +end projections + +begin unit_cell_cart +bohr +-3.703863220455861e0 0.000000000000000e0 3.703863220455861e0 + 0.000000000000000e0 3.703863220455861e0 3.703863220455861e0 +-3.703863220455861e0 3.703863220455861e0 0.000000000000000e0 +end unit_cell_cart + +begin atoms_frac +Pt 0.000 0.000 0.000 +end atoms_frac + +mp_grid = 4 4 4 + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 +end kpoints diff --git a/test-suite/tests/testpostw90_pt_kpathshc/benchmark.out.default.inp=Pt.win b/test-suite/tests/testpostw90_pt_kpathshc/benchmark.out.default.inp=Pt.win new file mode 100644 index 000000000..a37a01444 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_kpathshc/benchmark.out.default.inp=Pt.win @@ -0,0 +1,61 @@ + 0.00000000E+00 0.73385296E-01 + 0.11333885E+00 0.10001571E+00 + 0.22667770E+00 0.14516666E+00 + 0.34001655E+00 0.46131421E+00 + 0.45335540E+00 0.59058203E+00 + 0.56669425E+00 0.78490276E+00 + 0.68003310E+00 0.11904794E+01 + 0.79337195E+00 0.21649563E+01 + 0.90671080E+00 0.51066332E+01 + 0.10200497E+01 0.14283675E+02 + 0.11357256E+01 0.17159239E+02 + 0.12514016E+01 0.13821437E+02 + 0.13670776E+01 0.79865589E+01 + 0.14827536E+01 0.15055238E+00 + 0.15984296E+01 0.10502904E+00 + 0.17141055E+01 0.71949486E-01 + 0.18297815E+01 0.48849813E-14 + 0.19454575E+01 0.44408921E-14 + 0.20611335E+01 0.31086245E-14 + 0.21768095E+01 0.48849813E-14 + 0.22924854E+01 -0.15543122E-14 + 0.24081614E+01 0.83821838E-14 + 0.25226509E+01 0.27595656E-15 + 0.26371405E+01 0.10685897E-14 + 0.27516300E+01 0.80491169E-15 + 0.28661195E+01 0.94368957E-15 + 0.29806091E+01 0.83266727E-15 + 0.30950986E+01 0.64392935E-14 + 0.32095881E+01 0.56066263E-14 + 0.33240776E+01 0.53325400E-14 + 0.34385672E+01 -0.10477730E-14 + 0.35530567E+01 0.00000000E+00 + 0.36675462E+01 0.83331473E+00 + 0.37820358E+01 0.32701820E+02 + 0.38965253E+01 0.29513339E+02 + 0.40110148E+01 0.47033058E+02 + 0.41255043E+01 -0.54522265E+01 + 0.42399939E+01 0.29554131E+02 + 0.43544834E+01 0.93510671E+01 + 0.44689729E+01 0.29154739E+01 + 0.45834624E+01 0.10806661E+01 + 0.46979520E+01 0.50201404E+00 + 0.48124415E+01 0.24051544E+00 + 0.49244443E+01 0.73385296E-01 + 0.50364471E+01 0.18341472E+00 + 0.51484499E+01 0.33727474E+00 + 0.52604526E+01 0.78517985E+00 + 0.53724554E+01 0.67448935E+00 + 0.54844582E+01 0.57851439E+00 + 0.55964610E+01 0.42260892E+00 + 0.57084638E+01 0.18896881E+00 + 0.58204666E+01 -0.98655533E-01 + 0.59324694E+01 0.71609385E-14 + 0.60444721E+01 0.48294702E-14 + 0.61564749E+01 -0.46629367E-14 + 0.62684777E+01 -0.99920072E-15 + 0.63804805E+01 0.62172489E-14 + 0.64924833E+01 0.11213253E-13 + 0.66044861E+01 0.30531133E-14 + 0.67178249E+01 0.27595656E-15 + diff --git a/test-suite/tests/testpostw90_pt_ksliceshc/.gitignore b/test-suite/tests/testpostw90_pt_ksliceshc/.gitignore new file mode 100644 index 000000000..c38953e45 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_ksliceshc/.gitignore @@ -0,0 +1,8 @@ +Pt-kslice-shc.dat +Pt-kslice-shc.pdf +Pt-kslice-coord.dat +Pt-kslice-shc.py +Pt.wpout +Pt.amn +Pt.mmn +Pt.spn diff --git a/test-suite/tests/testpostw90_pt_ksliceshc/Makefile b/test-suite/tests/testpostw90_pt_ksliceshc/Makefile new file mode 100644 index 000000000..be37a8d48 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_ksliceshc/Makefile @@ -0,0 +1,24 @@ +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) $(patsubst %.amn.bz2, %.amn, $(wildcard *.amn.bz2)) $(patsubst %.spn.bz2, %.spn, $(wildcard *.spn.bz2)) + +%.chk: %.chk.fmt.bz2 + $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt + +%.mmn: %.mmn.bz2 + $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).mmn + +%.amn: %.amn.bz2 + $(eval SEEDNAME:=$(patsubst %.amn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).amn + +%.spn: %.spn.bz2 + $(eval SEEDNAME:=$(patsubst %.spn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).spn + + +.PHONY: all diff --git a/test-suite/tests/testpostw90_pt_ksliceshc/Pt.amn.bz2 b/test-suite/tests/testpostw90_pt_ksliceshc/Pt.amn.bz2 new file mode 120000 index 000000000..a358ce810 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_ksliceshc/Pt.amn.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.amn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_ksliceshc/Pt.chk.fmt.bz2 b/test-suite/tests/testpostw90_pt_ksliceshc/Pt.chk.fmt.bz2 new file mode 120000 index 000000000..1229bde58 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_ksliceshc/Pt.chk.fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.chk.fmt.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_ksliceshc/Pt.eig b/test-suite/tests/testpostw90_pt_ksliceshc/Pt.eig new file mode 120000 index 000000000..4e933729b --- /dev/null +++ b/test-suite/tests/testpostw90_pt_ksliceshc/Pt.eig @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.eig \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_ksliceshc/Pt.mmn.bz2 b/test-suite/tests/testpostw90_pt_ksliceshc/Pt.mmn.bz2 new file mode 120000 index 000000000..a73417d80 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_ksliceshc/Pt.mmn.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.mmn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_ksliceshc/Pt.spn.bz2 b/test-suite/tests/testpostw90_pt_ksliceshc/Pt.spn.bz2 new file mode 120000 index 000000000..4f2a73bd3 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_ksliceshc/Pt.spn.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.spn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_ksliceshc/Pt.win b/test-suite/tests/testpostw90_pt_ksliceshc/Pt.win new file mode 100644 index 000000000..3d33f9f82 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_ksliceshc/Pt.win @@ -0,0 +1,138 @@ +shc_freq_scan = false +shc_alpha = 1 +shc_beta = 2 +shc_gamma = 3 +spn_formatted = true + +#kpath = true +kpath_task = bands+shc +kpath_bands_colour = shc +kpath_num_points = 400 +kubo_adpt_smr = false +kubo_smr_fixed_en_width = 1 +fermi_energy = 17.9919 + +begin kpoint_path +W 0.75 0.50 0.25 L 0.50 0.00 0.00 +L 0.50 0.00 0.00 G 0.00 0.00 0.00 +G 0.00 0.00 0.00 X 0.50 0.50 0.00 +X 0.50 0.50 0.00 W 0.75 0.50 0.25 +W 0.75 0.50 0.25 G 0.00 0.00 0.00 +end kpoint_path + +kslice = true +kslice_task = shc +kslice_2dkmesh = 10 +kslice_corner = 0.0 0.0 0.0 +kslice_b1 = 1.00 0.00 0.00 +kslice_b2 = 0.3535533905932738 1.0606601717798214 0.00 + +#berry = true +berry_task = eval_shc +berry_kmesh = 10 +berry_curv_unit = ang2 +#berry_curv_adpt_kmesh = 5 +#berry_curv_adpt_kmesh_thresh = 100.0 + +#fermi_energy_min = 6 +#fermi_energy_max = 26 +#fermi_energy_step = 0.1 + +num_bands = 40 +num_wann = 18 + +dis_win_min = 0.0d0 +dis_win_max = 60.0d0 +dis_froz_min = 0.0d0 +dis_froz_max = 30.00d0 +dis_num_iter = 2000 +dis_conv_tol = 1.0e-10 +conv_tol = 1.0e-10 +conv_window = 40 +num_iter = 2000 +guiding_centres = T + +spinors = true +begin projections +Pt: d;s;p +end projections + +begin unit_cell_cart +bohr +-3.703863220455861e0 0.000000000000000e0 3.703863220455861e0 + 0.000000000000000e0 3.703863220455861e0 3.703863220455861e0 +-3.703863220455861e0 3.703863220455861e0 0.000000000000000e0 +end unit_cell_cart + +begin atoms_frac +Pt 0.000 0.000 0.000 +end atoms_frac + +mp_grid = 4 4 4 + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 +end kpoints diff --git a/test-suite/tests/testpostw90_pt_ksliceshc/benchmark.out.default.inp=Pt.win b/test-suite/tests/testpostw90_pt_ksliceshc/benchmark.out.default.inp=Pt.win new file mode 100644 index 000000000..29c175564 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_ksliceshc/benchmark.out.default.inp=Pt.win @@ -0,0 +1,122 @@ + 0.27595656E-15 + 0.75495166E-14 + 0.97699626E-14 + 0.78037577E-01 + 0.18598756E+00 + 0.17159239E+02 + 0.12782578E+00 + 0.24868931E-01 + -0.44408921E-14 + 0.73274720E-14 + 0.38415993E-15 + -0.82156504E-14 + 0.17763568E-14 + -0.23314684E-14 + 0.15398891E+00 + 0.20951952E+01 + 0.42175426E+01 + 0.24706126E+01 + 0.18043057E-01 + 0.77715612E-14 + 0.43298698E-14 + -0.67723605E-14 + -0.44408921E-14 + 0.22204460E-15 + -0.88540286E-14 + 0.22467809E+01 + 0.19540329E+00 + 0.11441534E+01 + 0.71102210E+00 + 0.43578922E+00 + 0.72997164E-14 + -0.48849813E-14 + -0.35527137E-14 + 0.64948047E-14 + 0.93258734E-14 + -0.15543122E-14 + 0.13608397E+02 + 0.85593368E+00 + 0.73009913E+00 + 0.64344970E+00 + 0.73865796E+00 + 0.17130978E+01 + 0.54871003E-01 + 0.66613381E-14 + 0.29884601E+01 + 0.59396493E+01 + 0.15571661E+02 + 0.28153048E+02 + 0.71181356E+01 + 0.13283581E+01 + 0.87911065E+00 + 0.18458651E+01 + 0.11174686E+02 + 0.29184604E+01 + 0.29884601E+01 + 0.17654611E+01 + 0.20860707E+00 + 0.27992748E+01 + 0.29206533E+02 + 0.24928005E+02 + 0.11260154E+01 + 0.20373516E+00 + 0.25468182E+01 + 0.10268293E+02 + 0.87317279E+01 + 0.17654611E+01 + 0.95640718E+00 + 0.44453335E+00 + 0.71899026E+00 + 0.34229172E+01 + 0.19550583E+02 + 0.56940910E+00 + 0.24574784E+00 + 0.18315589E+00 + 0.13769247E+00 + 0.28704453E+01 + 0.95640718E+00 + 0.53075074E+00 + 0.61204644E+00 + 0.89481581E+00 + 0.21167765E+00 + 0.84376950E-14 + 0.23939184E-14 + 0.89928065E-14 + 0.91038288E-14 + 0.90483177E-14 + 0.69482149E+00 + 0.53075074E+00 + 0.80361159E+00 + 0.20570838E+01 + 0.22883066E+01 + 0.32269475E+01 + -0.33306691E-15 + -0.37747583E-14 + -0.44408921E-15 + -0.88817842E-15 + 0.48294702E-14 + -0.40523140E-14 + 0.80361159E+00 + 0.71717338E-01 + 0.12746827E+02 + 0.98349180E+01 + 0.13608851E+00 + 0.21538327E-13 + 0.53290705E-14 + -0.26090241E-14 + 0.80491169E-14 + -0.16653345E-15 + 0.70499162E-14 + 0.71717338E-01 + 0.15509202E+00 + 0.39256246E+01 + 0.11709619E+02 + 0.32152537E+01 + 0.79936058E-14 + 0.10103030E-13 + 0.21649349E-14 + -0.33306691E-15 + 0.17763568E-14 + -0.15543122E-14 + 0.15509202E+00 + diff --git a/test-suite/tests/testpostw90_pt_shc/.gitignore b/test-suite/tests/testpostw90_pt_shc/.gitignore new file mode 100644 index 000000000..89f4d36c5 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc/.gitignore @@ -0,0 +1,5 @@ +Pt-shc-fermiscan.dat +Pt.wpout +Pt.amn +Pt.mmn +Pt.spn diff --git a/test-suite/tests/testpostw90_pt_shc/Makefile b/test-suite/tests/testpostw90_pt_shc/Makefile new file mode 100644 index 000000000..be37a8d48 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc/Makefile @@ -0,0 +1,24 @@ +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) $(patsubst %.amn.bz2, %.amn, $(wildcard *.amn.bz2)) $(patsubst %.spn.bz2, %.spn, $(wildcard *.spn.bz2)) + +%.chk: %.chk.fmt.bz2 + $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt + +%.mmn: %.mmn.bz2 + $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).mmn + +%.amn: %.amn.bz2 + $(eval SEEDNAME:=$(patsubst %.amn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).amn + +%.spn: %.spn.bz2 + $(eval SEEDNAME:=$(patsubst %.spn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).spn + + +.PHONY: all diff --git a/test-suite/tests/testpostw90_pt_shc/Pt.amn.bz2 b/test-suite/tests/testpostw90_pt_shc/Pt.amn.bz2 new file mode 120000 index 000000000..a358ce810 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc/Pt.amn.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.amn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_shc/Pt.chk.fmt.bz2 b/test-suite/tests/testpostw90_pt_shc/Pt.chk.fmt.bz2 new file mode 120000 index 000000000..1229bde58 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc/Pt.chk.fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.chk.fmt.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_shc/Pt.eig b/test-suite/tests/testpostw90_pt_shc/Pt.eig new file mode 120000 index 000000000..4e933729b --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc/Pt.eig @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.eig \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_shc/Pt.mmn.bz2 b/test-suite/tests/testpostw90_pt_shc/Pt.mmn.bz2 new file mode 120000 index 000000000..a73417d80 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc/Pt.mmn.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.mmn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_shc/Pt.spn.bz2 b/test-suite/tests/testpostw90_pt_shc/Pt.spn.bz2 new file mode 120000 index 000000000..4f2a73bd3 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc/Pt.spn.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_postw90/Pt.spn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_shc/Pt.win b/test-suite/tests/testpostw90_pt_shc/Pt.win new file mode 100644 index 000000000..c99810a1a --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc/Pt.win @@ -0,0 +1,138 @@ +shc_freq_scan = false +shc_alpha = 1 +shc_beta = 2 +shc_gamma = 3 +spn_formatted = true + +#kpath = true +kpath_task = bands+shc +kpath_bands_colour = shc +kpath_num_points = 400 +#kubo_adpt_smr = false +#kubo_smr_fixed_en_width = 1 +#fermi_energy = 17.9919 + +begin kpoint_path +W 0.75 0.50 0.25 L 0.50 0.00 0.00 +L 0.50 0.00 0.00 G 0.00 0.00 0.00 +G 0.00 0.00 0.00 X 0.50 0.50 0.00 +X 0.50 0.50 0.00 W 0.75 0.50 0.25 +W 0.75 0.50 0.25 G 0.00 0.00 0.00 +end kpoint_path + +#kslice = true +kslice_task = shc+fermi_lines +kslice_2dkmesh = 400 +kslice_corner = 0.0 0.0 0.0 +kslice_b1 = 1.00 0.00 0.00 +kslice_b2 = 0.3535533905932738 1.0606601717798214 0.00 + +berry = true +berry_task = eval_shc +berry_kmesh = 15 +berry_curv_unit = ang2 +#berry_curv_adpt_kmesh = 5 +#berry_curv_adpt_kmesh_thresh = 100.0 + +fermi_energy_min = 6 +fermi_energy_max = 26 +fermi_energy_step = 0.1 + +num_bands = 40 +num_wann = 18 + +dis_win_min = 0.0d0 +dis_win_max = 60.0d0 +dis_froz_min = 0.0d0 +dis_froz_max = 30.00d0 +dis_num_iter = 2000 +dis_conv_tol = 1.0e-10 +conv_tol = 1.0e-10 +conv_window = 40 +num_iter = 2000 +guiding_centres = T + +spinors = true +begin projections +Pt: d;s;p +end projections + +begin unit_cell_cart +bohr +-3.703863220455861e0 0.000000000000000e0 3.703863220455861e0 + 0.000000000000000e0 3.703863220455861e0 3.703863220455861e0 +-3.703863220455861e0 3.703863220455861e0 0.000000000000000e0 +end unit_cell_cart + +begin atoms_frac +Pt 0.000 0.000 0.000 +end atoms_frac + +mp_grid = 4 4 4 + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 +end kpoints diff --git a/test-suite/tests/testpostw90_pt_shc/benchmark.out.default.inp=Pt.win b/test-suite/tests/testpostw90_pt_shc/benchmark.out.default.inp=Pt.win new file mode 100644 index 000000000..cbe352d57 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc/benchmark.out.default.inp=Pt.win @@ -0,0 +1,202 @@ +#No. Fermi energy(eV) SHC((hbar/e)*S/cm) + 1 6.000000 0.00000000E+00 + 2 6.100000 0.00000000E+00 + 3 6.200000 0.00000000E+00 + 4 6.300000 0.00000000E+00 + 5 6.400000 0.00000000E+00 + 6 6.500000 0.00000000E+00 + 7 6.600000 0.00000000E+00 + 8 6.700000 0.00000000E+00 + 9 6.800000 0.00000000E+00 + 10 6.900000 0.00000000E+00 + 11 7.000000 0.00000000E+00 + 12 7.100000 0.00000000E+00 + 13 7.200000 0.00000000E+00 + 14 7.300000 0.00000000E+00 + 15 7.400000 0.00000000E+00 + 16 7.500000 0.00000000E+00 + 17 7.600000 0.00000000E+00 + 18 7.700000 -0.16988796E-03 + 19 7.800000 -0.58306858E-02 + 20 7.900000 -0.11464340E-01 + 21 8.000000 -0.13625977E-01 + 22 8.100000 -0.28346858E-01 + 23 8.200000 -0.19053759E+00 + 24 8.300000 -0.10191081E+00 + 25 8.400000 -0.14235654E+00 + 26 8.500000 -0.15998937E+00 + 27 8.600000 -0.20303884E+00 + 28 8.700000 -0.39524158E+00 + 29 8.800000 -0.53092345E+00 + 30 8.900000 -0.65532991E+00 + 31 9.000000 -0.89063340E+00 + 32 9.100000 -0.12898376E+01 + 33 9.200000 -0.13226947E+01 + 34 9.300000 -0.14518556E+01 + 35 9.400000 -0.18465906E+01 + 36 9.500000 -0.32499898E+01 + 37 9.600000 -0.35153084E+01 + 38 9.700000 -0.42456665E+01 + 39 9.800000 -0.52460109E+01 + 40 9.900000 -0.59329516E+01 + 41 10.000000 -0.63068987E+01 + 42 10.100000 -0.68638684E+01 + 43 10.200000 -0.11125093E+02 + 44 10.300000 -0.14557380E+02 + 45 10.400000 -0.15686479E+02 + 46 10.500000 -0.18269544E+02 + 47 10.600000 -0.13830041E+02 + 48 10.700000 -0.22123488E+02 + 49 10.800000 -0.20760191E+02 + 50 10.900000 -0.33138495E+02 + 51 11.000000 -0.38913170E+02 + 52 11.100000 -0.52540906E+02 + 53 11.200000 -0.52677918E+02 + 54 11.300000 -0.70983169E+02 + 55 11.400000 -0.94936529E+02 + 56 11.500000 -0.34114921E+02 + 57 11.600000 -0.11069511E+03 + 58 11.700000 -0.92944785E+02 + 59 11.800000 -0.17071601E+03 + 60 11.900000 -0.21553922E+03 + 61 12.000000 -0.23418855E+03 + 62 12.100000 -0.29096749E+03 + 63 12.200000 -0.35063453E+03 + 64 12.300000 -0.39049162E+03 + 65 12.400000 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25.200000 0.35248270E+03 + 194 25.300000 0.33689798E+03 + 195 25.400000 0.25528669E+03 + 196 25.500000 0.26523567E+03 + 197 25.600000 0.25024342E+03 + 198 25.700000 0.26422696E+03 + 199 25.800000 0.66234652E+02 + 200 25.900000 0.18550775E+03 + 201 26.000000 0.24409181E+03 diff --git a/test-suite/tests/testpostw90_si_geninterp_wsdistance/benchmark.out.default.inp=silicon.win b/test-suite/tests/testpostw90_si_geninterp_wsdistance/benchmark.out.default.inp=silicon.win index 7bec2d91c..d5526e546 100644 --- a/test-suite/tests/testpostw90_si_geninterp_wsdistance/benchmark.out.default.inp=silicon.win +++ b/test-suite/tests/testpostw90_si_geninterp_wsdistance/benchmark.out.default.inp=silicon.win @@ -1,27 +1,27 @@ -# Written on 15Mar2017 at 10:30:48 +# Written on 23Jul2019 at 15:49:02 # Input file comment: Sample points for testing implementation # Kpt_idx K_x (1/ang) K_y (1/ang) K_z (1/ang) Energy (eV) EnergyDer_x EnergyDer_y EnergyDer_z - 1 0.2328140398 0.2328140398 0.2328140398 -5.366510766 1.460675605 1.579993018 1.527533838 - 1 0.2328140398 0.2328140398 0.2328140398 3.058712952 -4.646184584 -5.250115864 -4.613579334 - 1 0.2328140398 0.2328140398 0.2328140398 5.546819391 -0.8801272668 0.3189308342 -1.910035380 - 1 0.2328140398 0.2328140398 0.2328140398 5.659419355 -0.6110262354 -1.439015717 -0.3079241639E-02 - 1 0.2328140398 0.2328140398 0.2328140398 8.504087473 -0.6769757692 -0.8610163860 -1.405977863 - 1 0.2328140398 0.2328140398 0.2328140398 9.606836557 0.7186339349 2.265445226 0.5440139636 - 1 0.2328140398 0.2328140398 0.2328140398 9.720817933 1.384297620 -0.1893424143 2.638525077 - 1 0.2328140398 0.2328140398 0.2328140398 12.75368283 4.350912783 4.675537442 4.322493175 - 2 -0.1746105299 0.1746105299 0.1746105299 -5.627653457 -1.171147286 1.201385811 1.255413871 - 2 -0.1746105299 0.1746105299 0.1746105299 4.025383301 5.609066494 -5.119990346 -5.004883447 - 2 -0.1746105299 0.1746105299 0.1746105299 5.564727355 1.571561827 0.4565333440 -2.162924897 - 2 -0.1746105299 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b/test-suite/tests/testw90_disentanglement_sawfs/H3S.win new file mode 100644 index 000000000..a1abdf154 --- /dev/null +++ b/test-suite/tests/testw90_disentanglement_sawfs/H3S.win @@ -0,0 +1,61 @@ +num_bands = 20 +num_wann = 12 +num_iter = 10 +num_print_cycles = 10 + +dis_win_max = 95 +dis_win_min = -100 +dis_num_iter = 10 +dis_mix_ratio = 0.2 + + +!=========== additional input for symmetry-adapted mode + site_symmetry = .true. + symmetrize_eps= 1d-8 +!=========== + + +! SYSTEM + +begin unit_cell_cart +Bohr + 2.80517625 2.80517625 2.80517625 + -2.80517625 2.80517625 2.80517625 + -2.80517625 -2.80517625 2.80517625 +end unit_cell_cart + +begin atoms_frac + S 0.00000 0.00000 0.00000 + H 0.50000 -0.50000 0.00000 + H 0.00000 0.50000 -0.50000 + H 0.50000 0.00000 0.50000 +end atoms_frac + +begin projections +S:l=0; l=1; l=2 +H:l=0 +end projections + + +begin kpoint_path +G 0.00 0.00 0.00 H 0.50 -0.50 -0.50 +H 0.50 -0.50 -0.50 N 0.50 0.00 0.00 +N 0.50 0.00 0.00 G 0.00 0.00 0.00 +G 0.00 0.00 0.00 P 0.25 -0.25 0.25 +P 0.25 -0.25 0.25 N 0.50 0.00 0.00 +end kpoint_path + +! KPOINTS + +mp_grid : 2 2 2 + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.50000000 +end kpoints diff --git a/test-suite/tests/testw90_disentanglement_sawfs/benchmark.out.default.inp=H3S.win b/test-suite/tests/testw90_disentanglement_sawfs/benchmark.out.default.inp=H3S.win new file mode 100644 index 000000000..04790e47f --- /dev/null +++ b/test-suite/tests/testw90_disentanglement_sawfs/benchmark.out.default.inp=H3S.win @@ -0,0 +1,397 @@ + + +---------------------------------------------------+ + | | + | WANNIER90 | + | | + +---------------------------------------------------+ + | | + | Welcome to the Maximally-Localized | + | Generalized Wannier Functions code | + | http://www.wannier.org | + | | + | | + | Wannier90 Developer Group: | + | Giovanni Pizzi (EPFL) | + | Valerio Vitale (Cambridge) | + | David Vanderbilt (Rutgers University) | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Arash A. Mostofi (Imperial College London) | + | Jonathan R. Yates (University of Oxford) | + | | + | For the full list of Wannier90 3.x authors, | + | please check the code documentation and the | + | README on the GitHub page of the code | + | | + | | + | Please cite | + | | + | [ref] "Wannier90 as a community code: | + | new features and applications", | + | G. Pizzi et al., J. Phys. Cond. Matt. 32, | + | 165902 (2020). | + | http://doi.org/10.1088/1361-648X/ab51ff | + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2020 | + | The Wannier90 Developer Group and | + | individual contributors | + | | + | Release: 3.1.0 20th February 2020 | + | | + | This program is free software; you can | + | redistribute it and/or modify it under the terms | + | of the GNU General Public License as published by | + | the Free Software Foundation; either version 2 of | + | the License, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 20Feb2020 at 14:25:13 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + Running in serial (with parallel executable) + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 1.484435 1.484435 1.484435 + a_2 -1.484435 1.484435 1.484435 + a_3 -1.484435 -1.484435 1.484435 + + Unit Cell Volume: 13.08410 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 2.116355 0.000000 2.116355 + b_2 -2.116355 2.116355 0.000000 + b_3 0.000000 -2.116355 2.116355 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | S 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + | H 1 0.50000 -0.50000 0.00000 | 1.48444 0.00000 0.00000 | + | H 2 0.00000 0.50000 -0.50000 | 0.00000 1.48444 0.00000 | + | H 3 0.50000 0.00000 0.50000 | 0.00000 0.00000 1.48444 | + *----------------------------------------------------------------------------* + ------------ + K-POINT GRID + ------------ + + Grid size = 2 x 2 x 2 Total points = 8 + + + *---------------------------------- MAIN ------------------------------------* + | Number of Wannier Functions : 12 | + | Number of Objective Wannier Functions : 12 | + | Number of input Bloch states : 20 | + | Output verbosity (1=low, 5=high) : 1 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + | Post-processing setup (write *.nnkp) : F | + | Using Gamma-only branch of algorithms : F | + | Using symmetry-adapted WF mode : T | + | Tolerance for symmetry condition on U : 0.100E-07 | + *----------------------------------------------------------------------------* + *------------------------------- WANNIERISE ---------------------------------* + | Total number of iterations : 10 | + | Number of CG steps before reset : 5 | + | Trial step length for line search : 2.000 | + | Convergence tolerence : 0.100E-09 | + | Convergence window : -1 | + | Iterations between writing output : 10 | + | Iterations between backing up to disk : 100 | + | Write r^2_nm to file : F | + | Write xyz WF centres to file : F | + | Write on-site energies <0n|H|0n> to file : F | + | Use guiding centre to control phases : F | + | Use phases for initial projections : F | + *----------------------------------------------------------------------------* + *------------------------------- DISENTANGLE --------------------------------* + | Using band disentanglement : T | + | Total number of iterations : 10 | + | Mixing ratio : 0.200 | + | Convergence tolerence : 1.000E-10 | + | Convergence window : 3 | + *----------------------------------------------------------------------------* + Time to read parameters 0.004 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 1.496489 12 | + | 2 2.116355 6 | + | 3 2.591995 24 | + | 4 2.992978 12 | + | 5 3.346252 24 | + | 6 3.665635 8 | + | 7 3.959338 48 | + | 8 4.232711 6 | + | 9 4.489468 36 | + | 10 4.732314 24 | + | 11 4.963293 24 | + | 12 5.183991 24 | + | 13 5.395669 72 | + | 14 5.795878 48 | + | 15 5.985957 12 | + | 16 6.170183 48 | + | 17 6.349066 30 | + | 18 6.523045 72 | + | 19 6.692503 24 | + | 20 6.857775 48 | + | 21 7.019157 24 | + | 22 7.176910 48 | + | 23 7.331270 8 | + | 24 7.482446 84 | + | 25 7.630628 24 | + | 26 7.775986 96 | + | 27 7.918677 48 | + | 28 8.058841 24 | + | 29 8.332099 96 | + | 30 8.465421 6 | + | 31 8.596676 96 | + | 32 8.725957 48 | + | 33 8.853350 48 | + | 34 8.978935 36 | + | 35 9.102789 120 | + | 36 9.224979 24 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | The following shells are used: 1 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 12 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 0.000000 -1.058178 1.058178 0.111633 | + | 2 -1.058178 1.058178 0.000000 0.111633 | + | 3 -1.058178 0.000000 1.058178 0.111633 | + | 4 1.058178 0.000000 1.058178 0.111633 | + | 5 0.000000 1.058178 1.058178 0.111633 | + | 6 0.000000 1.058178 -1.058178 0.111633 | + | 7 1.058178 1.058178 0.000000 0.111633 | + | 8 1.058178 -1.058178 0.000000 0.111633 | + | 9 1.058178 0.000000 -1.058178 0.111633 | + | 10 -1.058178 0.000000 -1.058178 0.111633 | + | 11 -1.058178 -1.058178 0.000000 0.111633 | + | 12 0.000000 -1.058178 -1.058178 0.111633 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 0.000000 -1.058178 1.058178 | + | 2 -1.058178 1.058178 0.000000 | + | 3 -1.058178 0.000000 1.058178 | + | 4 1.058178 0.000000 1.058178 | + | 5 0.000000 1.058178 1.058178 | + | 6 1.058178 1.058178 0.000000 | + +----------------------------------------------------------------------------+ + + Time to get kmesh 0.016 (sec) + *============================================================================* + | MEMORY ESTIMATE | + | Maximum RAM allocated during each phase of the calculation | + *============================================================================* + | Disentanglement 0.88 Mb | + | Wannierise: 0.59 Mb | + | plot_wannier: 0.59 Mb | + *----------------------------------------------------------------------------* + + Starting a new Wannier90 calculation ... + + + Reading overlaps from H3S.mmn : Created on 20Feb2020 at 14:25: 7 + + Reading projections from H3S.amn : Created on 20Feb2020 at 14:25: 6 + + Time to read overlaps 0.072 (sec) + + *------------------------------- DISENTANGLE --------------------------------* + +----------------------------------------------------------------------------+ + | Energy Windows | + | --------------- | + | Outer: -100.00000 to 95.00000 (eV) | + | No frozen states were specified | + +----------------------------------------------------------------------------+ + Number of target bands to extract: 12 + + Unitarised projection of Wannier functions + ------------------------------------------ + A_mn = --> S = A.A^+ --> U = S^-1/2.A + In dis_project... done + No inner window (linner = F) + + Extraction of optimally-connected subspace + ------------------------------------------ + +---------------------------------------------------------------------+<-- DIS + | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS + +---------------------------------------------------------------------+<-- DIS + 1 3.61187069 3.46062472 4.370E-02 0.00 <-- DIS + 2 3.58098446 3.44855662 3.840E-02 0.56 <-- DIS + 3 3.55399227 3.43895830 3.345E-02 1.11 <-- DIS + 4 3.53058214 3.43131533 2.893E-02 1.67 <-- DIS + 5 3.51040746 3.42522424 2.487E-02 2.22 <-- DIS + 6 3.49311461 3.42036598 2.127E-02 2.78 <-- DIS + 7 3.47836056 3.41648814 1.811E-02 3.36 <-- DIS + 8 3.46582260 3.41338795 1.536E-02 3.95 <-- DIS + 9 3.45520495 3.41090822 1.299E-02 4.53 <-- DIS + 10 3.44624098 3.40892357 1.095E-02 5.12 <-- DIS + + <<< Warning: Maximum number of disentanglement iterations reached >>> + <<< Disentanglement convergence criteria not satisfied >>> + + Final Omega_I 3.40892357 (Ang^2) + + +----------------------------------------------------------------------------+ + + Time to disentangle bands 5.692 (sec) + + Writing checkpoint file H3S.chk... done + + + *------------------------------- WANNIERISE ---------------------------------* + +--------------------------------------------------------------------+<-- CONV + | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV + +--------------------------------------------------------------------+<-- CONV + + ------------------------------------------------------------------------------ + Initial State + WF centre and spread 1 ( -0.000000, -0.000000, 0.000000 ) 0.55618561 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.56798796 + WF centre and spread 3 ( -0.000000, -0.000000, 0.000000 ) 0.56798796 + WF centre and spread 4 ( -0.000000, -0.000000, 0.000000 ) 0.56798796 + WF centre and spread 5 ( 0.000000, -0.000000, -0.000000 ) 0.60472052 + WF centre and spread 6 ( 0.000000, 0.000000, -0.000000 ) 0.66730682 + WF centre and spread 7 ( -0.000000, 0.000000, 0.000000 ) 0.66730663 + WF centre and spread 8 ( 0.000000, -0.000000, -0.000000 ) 0.60472052 + WF centre and spread 9 ( -0.000000, -0.000000, 0.000000 ) 0.66730660 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.34241174 + WF centre and spread 11 ( -0.000000, 1.484435, 0.000000 ) 0.34241174 + WF centre and spread 12 ( 0.000000, -0.000000, 1.484435 ) 0.34241174 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.49874579 + + 0 0.650E+01 0.0000000000 6.4987457872 5.12 <-- CONV + O_D= 0.0000000 O_OD= 3.0898222 O_TOT= 6.4987458 <-- SPRD + ------------------------------------------------------------------------------ + Cycle: 1 + WF centre and spread 1 ( -0.000000, -0.000000, 0.000000 ) 0.53178157 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.56438169 + WF centre and spread 3 ( -0.000000, -0.000000, 0.000000 ) 0.56438169 + WF centre and spread 4 ( -0.000000, -0.000000, 0.000000 ) 0.56438169 + WF centre and spread 5 ( 0.000000, -0.000000, -0.000000 ) 0.61027568 + WF centre and spread 6 ( 0.000000, 0.000000, -0.000000 ) 0.66562478 + WF centre and spread 7 ( -0.000000, 0.000000, 0.000000 ) 0.66562459 + WF centre and spread 8 ( 0.000000, -0.000000, -0.000000 ) 0.61027568 + WF centre and spread 9 ( -0.000000, -0.000000, 0.000000 ) 0.66562456 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.31158362 + WF centre and spread 11 ( -0.000000, 1.484435, 0.000000 ) 0.31158362 + WF centre and spread 12 ( 0.000000, -0.000000, 1.484435 ) 0.31158362 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.37710280 + + 1 -0.122E+00 0.7381495788 6.3771027986 5.12 <-- CONV + O_D= 0.0000000 O_OD= 2.9681792 O_TOT= 6.3771028 <-- SPRD + Delta: O_D= -0.1182007E-17 O_OD= -0.1216430E+00 O_TOT= -0.1216430E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 10 + WF centre and spread 1 ( -0.000000, -0.000000, 0.000000 ) 0.51280268 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.56343517 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.56343517 + WF centre and spread 4 ( -0.000000, -0.000000, 0.000000 ) 0.56343517 + WF centre and spread 5 ( 0.000000, -0.000000, -0.000000 ) 0.61535175 + WF centre and spread 6 ( 0.000000, 0.000000, -0.000000 ) 0.66536369 + WF centre and spread 7 ( -0.000000, 0.000000, 0.000000 ) 0.66536350 + WF centre and spread 8 ( 0.000000, -0.000000, -0.000000 ) 0.61535175 + WF centre and spread 9 ( -0.000000, -0.000000, 0.000000 ) 0.66536347 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.29068499 + WF centre and spread 11 ( -0.000000, 1.484435, 0.000000 ) 0.29068499 + WF centre and spread 12 ( 0.000000, -0.000000, 1.484435 ) 0.29068499 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.30195731 + + 10 -0.125E-06 0.0006704966 6.3019573087 5.14 <-- CONV + O_D= 0.0000000 O_OD= 2.8930337 O_TOT= 6.3019573 <-- SPRD + Delta: O_D= 0.1010919E-10 O_OD= -0.1246746E-06 O_TOT= -0.1246645E-06 <-- DLTA + ------------------------------------------------------------------------------ + Final State + WF centre and spread 1 ( -0.000000, -0.000000, 0.000000 ) 0.51280268 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.56343517 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.56343517 + WF centre and spread 4 ( -0.000000, -0.000000, 0.000000 ) 0.56343517 + WF centre and spread 5 ( 0.000000, -0.000000, -0.000000 ) 0.61535175 + WF centre and spread 6 ( 0.000000, 0.000000, -0.000000 ) 0.66536369 + WF centre and spread 7 ( -0.000000, 0.000000, 0.000000 ) 0.66536350 + WF centre and spread 8 ( 0.000000, -0.000000, -0.000000 ) 0.61535175 + WF centre and spread 9 ( -0.000000, -0.000000, 0.000000 ) 0.66536347 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.29068499 + WF centre and spread 11 ( -0.000000, 1.484435, 0.000000 ) 0.29068499 + WF centre and spread 12 ( 0.000000, -0.000000, 1.484435 ) 0.29068499 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.30195731 + + Spreads (Ang^2) Omega I = 3.408923571 + ================ Omega D = 0.000000000 + Omega OD = 2.893033737 + Final Spread (Ang^2) Omega Total = 6.301957309 + ------------------------------------------------------------------------------ + Time for wannierise 0.020 (sec) + + Writing checkpoint file H3S.chk... done + + Time for plotting 0.000 (sec) + Total Execution Time 5.804 (sec) + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 1 0.016| + |overlap: allocate : 1 0.000| + |overlap: read : 1 0.024| + |dis: main : 1 5.692| + |wann: main : 1 0.020| + |plot: main : 1 0.000| + *---------------------------------------------------------------------------* + + All done: wannier90 exiting diff --git a/test-suite/tests/testw90_example03/.gitignore b/test-suite/tests/testw90_example03/.gitignore new file mode 100644 index 000000000..d54d6ffaa --- /dev/null +++ b/test-suite/tests/testw90_example03/.gitignore @@ -0,0 +1 @@ +*.mmn diff --git a/test-suite/tests/userconfig b/test-suite/tests/userconfig index 716734d33..e5d0ca6c3 100644 --- a/test-suite/tests/userconfig +++ b/test-suite/tests/userconfig @@ -103,6 +103,13 @@ tolerance = ( (1.0e-3, 2.0e-3, 'ahc_x'), (1.0e-2, 2.0e-2, 'spin_p'), (1.0e-2, 2.0e-2, 'spin_a')) +[POSTW90_FERMISCAN_OK] +exe = ../../postw90.x +extract_fn = tools parsers.parse_fermiscan_dat.parse +tolerance = ( (1.0e-6, 5.0e-6, 'fermienergy'), + (1.0e-4, 2.0e-4, 'ahc_x'), + (1.0e-4, 2.0e-4, 'ahc_y'), + (1.0e-4, 2.0e-4, 'ahc_z')) [POSTW90_JDOS_OK] exe = ../../postw90.x @@ -165,6 +172,53 @@ tolerance = ( (1.0e-6, 1.0e-6, 'nnkpts_g1'), (1.0e-6, 1.0e-6, 'kpoints_k1'), (1.0e-6, 1.0e-6, 'kpoints_k2')) +[POSTW90_SHCFERMIDAT_OK] +exe = ../../postw90.x +extract_fn = tools parsers.parse_shc_dat.parse +tolerance = ( (1.0e-6, 5.0e-6, 'energy'), + (1.0e-2, 1.0e-2, 'shc')) + +[POSTW90_SHCFREQDAT_OK] +exe = ../../postw90.x +extract_fn = tools parsers.parse_shc_dat.parse +tolerance = ( (1.0e-6, 5.0e-6, 'frequency'), + (1.0e-2, 1.0e-2, 'shc_re'), + (1.0e-2, 1.0e-2, 'shc_im')) + +[POSTW90_SHCKPATHBANDSDAT_OK] +exe = ../../postw90.x +extract_fn = tools parsers.parse_shc_kpath_bandsdat.parse +tolerance = ( (1.0e-6, 5.0e-6, 'path'), + (1.0e-3, 2.0e-3, 'energy'), + (1.0e-2, None, 'shc')) + +[POSTW90_SHCKPATHDAT_OK] +exe = ../../postw90.x +extract_fn = tools parsers.parse_shc_kpath_dat.parse +tolerance = ( (1.0e-6, 5.0e-6, 'path'), + (1.0e-2, None, 'shc')) + +[POSTW90_SHCKSLICEDAT_OK] +exe = ../../postw90.x +extract_fn = tools parsers.parse_shc_kslice_dat.parse +tolerance = ( (1.0e-2, None, 'shc')) + +[POSTW90_BOLTZWANN_ELCOND_OK] +exe = ../../postw90.x +extract_fn = tools parsers.parse_boltzwann.parse_elcond +# Abs tolerances are "big" (10) because the absolute values are also big +tolerance = ( (10., 1.0e-4, 'elcond_xx'), + (10., 1.0e-4, 'elcond_xy'), + (10., 1.0e-4, 'elcond_yy'), + (10., 1.0e-4, 'elcond_xz'), + (10., 1.0e-4, 'elcond_yz'), + (10., 1.0e-4, 'elcond_zz')) + +[WANNIER90_DISENTANGLEMENT_SAWFS] +exe = ../../wannier90.x +extract_fn = tools parsers.parse_wout.parse +tolerance = ( (1.0e-6, 1.0e-6, 'omegaI')) + [user] # This is the string (or list of strings) that identifies sets of tests # to be run - one could have multiple ones diff --git a/test-suite/tools/parsers/parse_boltzwann.py b/test-suite/tools/parsers/parse_boltzwann.py new file mode 100644 index 000000000..e96ff8e5c --- /dev/null +++ b/test-suite/tools/parsers/parse_boltzwann.py @@ -0,0 +1,49 @@ +""" +Parser function parse() to parse the _geninerp.dat output file of postw90.x. +""" +from __future__ import print_function + +import inspect +import re +from collections import defaultdict + +from . import show_output + +def parse_elcond(fname): + """ + Open the file, parses it and return the values. + """ + retdict = defaultdict(list) + + if show_output: + print( "[{}.{}] Parsing file '{}'".format( + __name__, inspect.currentframe().f_code.co_name, fname)) + + with open(fname) as f: + lines = f.readlines() + + for lno, l in enumerate(lines): + + if l.strip().startswith('#'): + # Skip headers + continue + + pieces = l.split() + if len(pieces) != 8: + raise ValueError("Wrong line length ({}, instead of 5 or 8); line content: {}".format( + len(pieces)), l) + retdict['mu'].append(float(pieces[0])) + retdict['temp'].append(float(pieces[1])) + retdict['elcond_xx'].append(float(pieces[2])) + retdict['elcond_xy'].append(float(pieces[3])) + retdict['elcond_yy'].append(float(pieces[4])) + retdict['elcond_xz'].append(float(pieces[5])) + retdict['elcond_yz'].append(float(pieces[6])) + retdict['elcond_zz'].append(float(pieces[7])) + + retdict = dict(retdict) + if show_output: + for k in sorted(retdict): + print(" {}: {}".format(k, retdict[k])) + print("-"*72) + return retdict diff --git a/test-suite/tools/parsers/parse_fermiscan_dat.py b/test-suite/tools/parsers/parse_fermiscan_dat.py new file mode 100644 index 000000000..dcbe95d01 --- /dev/null +++ b/test-suite/tools/parsers/parse_fermiscan_dat.py @@ -0,0 +1,52 @@ +""" +Parser function parse() to parse the _fermiscan.dat output file of postw90.x. +""" +from __future__ import print_function + +import inspect +import re +from collections import defaultdict + +from . import show_output + +def parse(fname): + """ + Open the file, parses it and return the values. + """ + retdict = defaultdict(list) + + if show_output: + print("[{}.{}] Parsing file '{}'".format( + __name__, inspect.currentframe().f_code.co_name, fname)) + + with open(fname) as f: + lines = f.readlines() + + for lno, l in enumerate(lines): + + if l.strip().startswith('#'): + # Skip headers + continue + + pieces = l.split() + + if len(pieces) == 0 : + # skip blank line + continue + + if len(pieces) == 4 : + retdict['fermienergy'].append(float(pieces[0])) + retdict['ahc_x'].append(float(pieces[1])) + retdict['ahc_y'].append(float(pieces[2])) + retdict['ahc_z'].append(float(pieces[3])) + else: + raise ValueError("Wrong line length ({}, instead of 4); line content: {}".format( + len(pieces)), l) + + + retdict = dict(retdict) + if show_output: + for k in sorted(retdict): + print(" {}: {}".format(k, retdict[k])) + print("-"*72) + return retdict diff --git a/test-suite/tools/parsers/parse_shc_dat.py b/test-suite/tools/parsers/parse_shc_dat.py new file mode 100644 index 000000000..cc1f5d07c --- /dev/null +++ b/test-suite/tools/parsers/parse_shc_dat.py @@ -0,0 +1,67 @@ +""" +Parser function parse() to parse the -shc-{fermiscan,freqscan}.dat output file of postw90.x. + +""" +import inspect +import re +from collections import defaultdict + +from . import show_output + +def parse(fname): + """ + Open the file, parses it and return the values. + """ + retdict = defaultdict(list) + + if show_output: + print("[{}.{}] Parsing file '{}'".format( + __name__, inspect.currentframe().f_code.co_name, fname)) + + with open(fname) as f: + lines = f.readlines() + + for lno, l in enumerate(lines): + + pieces = l.split() + + if lno == 0: + if len(pieces) < 2: + raise ValueError("Wrong SHC dat file: header is wrong") + else: + if pieces[1] == 'Fermi': + freqscan = False + continue + elif pieces[1] == 'Frequency(eV)': + freqscan = True + continue + else: + raise ValueError("Wrong SHC dat file: header is wrong") + + if len(pieces) == 0: + # skip blank line + continue + + if freqscan: + if len(pieces) == 4 : + retdict['frequency'].append(float(pieces[1])) + retdict['shc_re'].append(float(pieces[2])) + retdict['shc_im'].append(float(pieces[3])) + else: + raise ValueError("Wrong line length ({}, instead of 4); line content: {}".format( + len(pieces), l)) + else: + if len(pieces) == 3 : + retdict['energy'].append(float(pieces[1])) + retdict['shc'].append(float(pieces[2])) + else: + raise ValueError("Wrong line length ({}, instead of 3); line content: {}".format( + len(pieces), l)) + + + retdict = dict(retdict) + if show_output: + for k in sorted(retdict): + print(" {}: {}".format(k, retdict[k])) + print("-"*72) + return retdict diff --git a/test-suite/tools/parsers/parse_shc_kpath_bandsdat.py b/test-suite/tools/parsers/parse_shc_kpath_bandsdat.py new file mode 100644 index 000000000..b0826ae2e --- /dev/null +++ b/test-suite/tools/parsers/parse_shc_kpath_bandsdat.py @@ -0,0 +1,44 @@ +""" +Parser function parse() to parse the -bands.dat output file of postw90.x. + +""" +import inspect +import re +from collections import defaultdict + +from . import show_output + +def parse(fname): + """ + Open the file, parses it and return the values. + """ + retdict = defaultdict(list) + + if show_output: + print("[{}.{}] Parsing file '{}'".format( + __name__, inspect.currentframe().f_code.co_name, fname)) + + with open(fname) as f: + lines = f.readlines() + + for lno, l in enumerate(lines): + + pieces = l.split() + + if len(pieces) == 0: + # skip blank line + continue + elif len(pieces) == 3: + retdict['path'].append(float(pieces[0])) + retdict['energy'].append(float(pieces[1])) + retdict['shc'].append(float(pieces[2])) + else: + raise ValueError("Wrong line length ({}, instead of 3); line content: {}".format( + len(pieces), l)) + + retdict = dict(retdict) + if show_output: + for k in sorted(retdict): + print(" {}: {}".format(k, retdict[k])) + print("-"*72) + return retdict diff --git a/test-suite/tools/parsers/parse_shc_kpath_dat.py b/test-suite/tools/parsers/parse_shc_kpath_dat.py new file mode 100644 index 000000000..af4472048 --- /dev/null +++ b/test-suite/tools/parsers/parse_shc_kpath_dat.py @@ -0,0 +1,43 @@ +""" +Parser function parse() to parse the -shc.dat output file of postw90.x. + +""" +import inspect +import re +from collections import defaultdict + +from . import show_output + +def parse(fname): + """ + Open the file, parses it and return the values. + """ + retdict = defaultdict(list) + + if show_output: + print("[{}.{}] Parsing file '{}'".format( + __name__, inspect.currentframe().f_code.co_name, fname)) + + with open(fname) as f: + lines = f.readlines() + + for lno, l in enumerate(lines): + + pieces = l.split() + + if len(pieces) == 0: + # skip blank line + continue + elif len(pieces) == 2: + retdict['path'].append(float(pieces[0])) + retdict['shc'].append(float(pieces[1])) + else: + raise ValueError("Wrong line length ({}, instead of 2); line content: {}".format( + len(pieces), l)) + + retdict = dict(retdict) + if show_output: + for k in sorted(retdict): + print(" {}: {}".format(k, retdict[k])) + print("-"*72) + return retdict diff --git a/test-suite/tools/parsers/parse_shc_kslice_dat.py b/test-suite/tools/parsers/parse_shc_kslice_dat.py new file mode 100644 index 000000000..cfe29f93c --- /dev/null +++ b/test-suite/tools/parsers/parse_shc_kslice_dat.py @@ -0,0 +1,42 @@ +""" +Parser function parse() to parse the -kslice-shc.dat output file of postw90.x. + +""" +import inspect +import re +from collections import defaultdict + +from . import show_output + +def parse(fname): + """ + Open the file, parses it and return the values. + """ + retdict = defaultdict(list) + + if show_output: + print("[{}.{}] Parsing file '{}'".format( + __name__, inspect.currentframe().f_code.co_name, fname)) + + with open(fname) as f: + lines = f.readlines() + + for lno, l in enumerate(lines): + + pieces = l.split() + + if len(pieces) == 0: + # skip blank line + continue + elif len(pieces) == 1: + retdict['shc'].append(float(pieces[0])) + else: + raise ValueError("Wrong line length ({}, instead of 1); line content: {}".format( + len(pieces), l)) + + retdict = dict(retdict) + if show_output: + for k in sorted(retdict): + print(" {}: {}".format(k, retdict[k])) + print("-"*72) + return retdict diff --git a/utility/gw2wannier90.py b/utility/gw2wannier90.py index 4e42d3326..80eb3661e 100755 --- a/utility/gw2wannier90.py +++ b/utility/gw2wannier90.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python2 +#!/usr/bin/env python3 # # gw2wannier90 interface # @@ -8,343 +8,419 @@ # distribution, or http://www.gnu.org/copyleft/gpl.txt # # The webpage of the Wannier90 code is www.wannier.org -# +# # The Wannier90 code is hosted on GitHub: # # https://github.com/wannier-developers/wannier90 -# +# # Designed and tested with: Quantum Espresso and Yambo -# This interface should work with any G0W0 code +# This interface should work with any G0W0 code # Originally written by Stepan Tsirkin # Extended, developed and documented by Antimo Marrazzo -# -# Last update February 19th, 2017 by Antimo Marrazzo (antimo.marrazzo@epfl.ch) +# +# Updated on February 19th, 2017 by Antimo Marrazzo (antimo.marrazzo@epfl.ch) +# Updated on October 7th, 2019 by Junfeng Qiao (qiaojunfeng@outlook.com) # import numpy as np -import os,shutil +import os, shutil import datetime from scipy.io import FortranFile import sys import glob - -argv=sys.argv - -if len(argv)<2: - print "### gw2wannier90 interface ###" - print "You need to provide the seedname" - print "Usage: gw2wannier90.py seedname options" - print "Options can be mmn, amn, spn, unk, uhu" - print "Be careful with unformatted files, they are compiler-dependdent" - print "A safer choice is to use (bigger) formatted files, in this case type:" - print "spn_formatted, uiu_formatted, uhu_formatted" - print "If no options is specified, all the matrices and files are considered" +argv = sys.argv + +if len(argv) < 2: + print("### gw2wannier90 interface ###") + print("") + print("Usage: gw2wannier90.py seedname options") + print("") + print("Options can be:") + print(" mmn, amn, spn, unk, uhu, uiu,") + print(" spn_formatted, unk_formatted, uhu_formatted, uiu_formatted,") + print(" write_formatted") + print("") + print("If no options are specified, all the files are considered.") + print("") + print("Be careful with unformatted files, they are compiler-dependent.") + print("A safer choice is to use (bigger) formatted files, with options:") + print(" spn_formatted, uiu_formatted, uhu_formatted, unk_formatted") + print("") + print("In default, the output format is the same as the input format.") + print("To generate formatted files with unformatted input, use option:") + print(" write_formatted") + print("") exit() -print '------------------------------\n' -print '##############################\n' -print '### gw2wannier90 interface ###\n' -print '##############################\n' +print('------------------------------') +print('##############################') +print('### gw2wannier90 interface ###') +print('##############################') -seedname=argv[1] # for instance "silicon" -seednameGW=seedname+".gw" #for instance "silicon.gw" -targets=[s.lower() for s in argv[2:]] #options read from command line +seedname = argv[1] # for instance "silicon" +seednameGW = seedname + ".gw" #for instance "silicon.gw" +targets = [s.lower() for s in argv[2:]] #options read from command line -#In case of formatted spn,uIu and uHu (mmn,amn,eig are formatted by default) +#In case of formatted spn, uIu, uHu and UNK (mmn, amn, eig are formatted by default) #NB: Formatted output is strongly reccommended! Fortran binaries are compilers dependent. -SPNformatted="spn_formatted" in targets -UIUformatted="uiu_formatted" in targets -UHUformatted="uhu_formatted" in targets -UNKformatted="unk_formatted" in targets - -if set(targets).intersection(set(["spn","uhu","mmn","amn","unk"])) : - calcAMN="amn" in targets - calcMMN="mmn" in targets - calcUHU="uhu" in targets - calcUIU="uiu" in targets - calcSPN="spn" in targets - calcUNK="unk" in targets +SPNformatted = "spn_formatted" in targets +UIUformatted = "uiu_formatted" in targets +UHUformatted = "uhu_formatted" in targets +UNKformatted = "unk_formatted" in targets +write_formatted = "write_formatted" in targets + +if set(targets).intersection(set(["spn", "uhu", "mmn", "amn", "unk", "uiu"])): + calcAMN = "amn" in targets + calcMMN = "mmn" in targets + calcUHU = "uhu" in targets + calcUIU = "uiu" in targets + calcSPN = "spn" in targets + calcUNK = "unk" in targets else: - calcAMN=True - calcMMN=True - calcUHU=True - calcUIU=True - calcSPN=True - calcUNK=True + calcAMN = True + calcMMN = True + calcUHU = True + calcUIU = True + calcSPN = True + calcUNK = True -if calcUHU : calcMMN=True +if calcUHU: calcMMN = True +if calcUIU: calcMMN = True #Here we open a file to dump all the intermediate steps (mainly for debugging) -f_raw=open(seedname+'.gw2wannier90.raw','w') +f_raw = open(seedname + '.gw2wannier90.raw', 'w') #Opening seedname.nnkp file -f=open(seedname+".nnkp","r") +f = open(seedname + ".nnkp", "r") #It copies the seedname.win for GW, we should make this optional #shutil.copy(seedname+".win",seednameGW+".win") while True: - s=f.readline() + s = f.readline() if "begin kpoints" in s: break -NKPT=int(f.readline()) -print "Kpoints number:",NKPT -n1=np.array(NKPT,dtype=int) -IKP=[tuple(np.array(np.round(np.array(f.readline().split(),dtype=float)*n1),dtype=int)) for i in xrange (NKPT)] +NKPT = int(f.readline()) +print("Kpoints number:", NKPT) +n1 = np.array(NKPT, dtype=int) +IKP = [ + tuple( + np.array(np.round(np.array(f.readline().split(), dtype=float) * n1), + dtype=int)) for i in range(NKPT) +] while True: - s=f.readline() + s = f.readline() if "begin nnkpts" in s: break -NNB=int(f.readline()) - -KPNB=np.array([[int(f.readline().split()[1])-1 for inb in xrange(NNB)] for ikpt in xrange(NKPT)]) +NNB = int(f.readline()) + +KPNB = np.array([[int(f.readline().split()[1]) - 1 for inb in range(NNB)] + for ikpt in range(NKPT)]) while True: - s=f.readline() + s = f.readline() if "begin exclude_bands" in s: break -exbands=np.array(f.readline().split(),dtype=int) -if len(exbands)>1 or exbands[0]!=0: +exbands = np.array(f.readline().split(), dtype=int) +if len(exbands) > 1 or exbands[0] != 0: #raise RuntimeError("exclude bands is not supported yet") # actually it is OK, see below - print 'Exclude bands option is used: be careful to be consistent' - 'with the choice of bands for the GW QP corrections.' - -corrections=np.loadtxt(seedname+".gw.unsorted.eig") -corrections={(int(l[1])-1,int(l[0])-1):l[2] for l in corrections} -print "G0W0 QP corrections read from ",seedname+".gw.unsorted.eig" -#print corrections -eigenDFT=np.loadtxt(seedname+".eig") -nk=int(eigenDFT[:,1].max()) -assert nk==NKPT - -nbndDFT=int(eigenDFT[:,0].max()) -eigenDFT=eigenDFT[:,2].reshape(NKPT,nbndDFT,order='C') -#print eigenDFT + print('Exclude bands option is used: be careful to be consistent ' + + 'with the choice of bands for the GW QP corrections.') + +corrections = np.loadtxt(seedname + ".gw.unsorted.eig") +corrections = {(int(l[1]) - 1, int(l[0]) - 1): l[2] for l in corrections} +print("G0W0 QP corrections read from ", seedname + ".gw.unsorted.eig") +#print(corrections) +eigenDFT = np.loadtxt(seedname + ".eig") +nk = int(eigenDFT[:, 1].max()) +assert nk == NKPT + +nbndDFT = int(eigenDFT[:, 0].max()) +eigenDFT = eigenDFT[:, 2].reshape(NKPT, nbndDFT, order='C') +#print(eigenDFT) f_raw.write('------------------------------\n') -f_raw.write('Writing DFT eigenvalues \n') +f_raw.write('Writing DFT eigenvalues\n') for line in eigenDFT: - f_raw.write(str(line)+'\n') -f_raw.write('------------------------------ \n') + f_raw.write(str(line) + '\n') +f_raw.write('------------------------------\n') -providedGW= [ ib for ib in xrange(nbndDFT) if all( (ik,ib) in corrections.keys() for ik in xrange(NKPT)) ] -#print providedGW +providedGW = [ + ib for ib in range(nbndDFT) + if all((ik, ib) in list(corrections.keys()) for ik in range(NKPT)) +] +#print(providedGW) f_raw.write('------------------------------\n') -f_raw.write('List of provided GW corrections (bands indeces)\n') -f_raw.write(str(providedGW)) +f_raw.write('List of provided GW corrections (bands indexes)\n') +f_raw.write(str(providedGW) + '\n') f_raw.write('------------------------------\n') -NBND=len(providedGW) -print "Adding GW QP corrections to KS eigenvalues" -eigenDE= np.array([ [corrections[(ik,ib)] for ib in providedGW ] for ik in xrange(NKPT)]) -eigenDFTGW= np.array([ [eigenDFT[ik,ib]+corrections[(ik,ib)] for ib in providedGW ] for ik in xrange(NKPT)]) +NBND = len(providedGW) +print("Adding GW QP corrections to KS eigenvalues") +eigenDE = np.array([[corrections[(ik, ib)] for ib in providedGW] + for ik in range(NKPT)]) +eigenDFTGW = np.array( + [[eigenDFT[ik, ib] + corrections[(ik, ib)] for ib in providedGW] + for ik in range(NKPT)]) f_raw.write('------------------------------\n') -f_raw.write('Writing GW eigenvalues unsorted (KS + QP correction) \n') +f_raw.write('Writing GW eigenvalues unsorted (KS + QP correction)\n') for line in eigenDFTGW: - f_raw.write(str(line)+'\n') + f_raw.write(str(line) + '\n') f_raw.write('------------------------------\n') -print "Sorting" -bsort=np.array([np.argsort(eigenDFTGW[ik,:]) for ik in xrange(NKPT)]) +print("Sorting") +bsort = np.array([np.argsort(eigenDFTGW[ik, :]) for ik in range(NKPT)]) f_raw.write('------------------------------\n') f_raw.write('Writing sorting list\n') for line in bsort: - f_raw.write(str(line)+'\n') + f_raw.write(str(line) + '\n') f_raw.write('------------------------------\n') - -eigenDE=np.array([eigenDE[ik][bsort[ik]] for ik in xrange(NKPT)]) -eigenDFTGW=np.array([eigenDFTGW[ik][bsort[ik]] for ik in xrange(NKPT)]) -BANDSORT=np.array([np.array(providedGW)[bsort[ik]] for ik in xrange(NKPT)]) +eigenDE = np.array([eigenDE[ik][bsort[ik]] for ik in range(NKPT)]) +eigenDFTGW = np.array([eigenDFTGW[ik][bsort[ik]] for ik in range(NKPT)]) +BANDSORT = np.array([np.array(providedGW)[bsort[ik]] for ik in range(NKPT)]) f_raw.write('------------------------------\n') f_raw.write('Writing sorted GW eigenvalues\n') for line in eigenDFTGW: - f_raw.write(str(line)+'\n') + f_raw.write(str(line) + '\n') f_raw.write('------------------------------\n') -print "GW eigenvalues sorted" +print("GW eigenvalues sorted") #print eigenDFT -print '------------------------------\n' -print "writing "+seednameGW+".eig" -feig_out=open(seednameGW+".eig","w") -for ik in xrange(NKPT): - for ib in xrange(NBND): - feig_out.write(" {0:4d} {1:4d} {2:17.12f}\n".format(ib+1,ik+1,eigenDFTGW[ik,ib])) +print('------------------------------') +print("writing " + seednameGW + ".eig") +feig_out = open(seednameGW + ".eig", "w") +for ik in range(NKPT): + for ib in range(NBND): + feig_out.write(" {0:4d} {1:4d} {2:17.12f}\n".format( + ib + 1, ik + 1, eigenDFTGW[ik, ib])) feig_out.close() -print seednameGW+".eig", ' written.' -('------------------------------\n') +print(seednameGW + ".eig", ' written.') +print('------------------------------\n') if calcAMN: - try: - print "----------\n AMN module \n---------\n" - f_amn_out=open(seednameGW+".amn","w") - f_amn_in=open(seedname+".amn","r") - s=f_amn_in.readline().strip() - f_amn_out.write("{0}, sorted by GW quasi-particle energies on {1} \n".format(s,datetime.datetime.now().isoformat()) ) - s=f_amn_in.readline() - nb,nk,npr=np.array(s.split(),dtype=int) - assert nk==NKPT - assert nb==nbndDFT - f_amn_out.write(" {0} {1} {2} \n".format(NBND,nk,npr) ) - - AMN=np.loadtxt(f_amn_in,dtype=float)[:,3:5] - AMN=np.reshape(AMN[:,0]+AMN[:,1]*1j,(nb,npr,nk) ,order='F') - for ik in xrange(nk): - amn=AMN[BANDSORT[ik],:,ik] - for ipr in xrange(npr): - for ib in xrange(NBND): - f_amn_out.write(" {0:4d} {1:4d} {2:4d} {3:16.12f} {4:16.12f}\n".format(ib+1,ipr+1,ik+1,amn[ib,ipr].real,amn[ib,ipr].imag)) - f_amn_in.close() - f_amn_out.close() - print "----------\n AMN - OK \n---------\n" - except IOError as err: - print "WARNING: {0}.amn not written : ".format(seednameGW) ,err - + try: + print("----------\n AMN module \n----------") + f_amn_out = open(seednameGW + ".amn", "w") + f_amn_in = open(seedname + ".amn", "r") + s = f_amn_in.readline().strip() + print(s) + f_amn_out.write( + "{0}, sorted by GW quasi-particle energies on {1} \n".format( + s, + datetime.datetime.now().isoformat())) + s = f_amn_in.readline() + nb, nk, npr = np.array(s.split(), dtype=int) + assert nk == NKPT + assert nb == nbndDFT + f_amn_out.write(" {0} {1} {2} \n".format(NBND, nk, npr)) + + AMN = np.loadtxt(f_amn_in, dtype=float)[:, 3:5] + AMN = np.reshape(AMN[:, 0] + AMN[:, 1] * 1j, (nb, npr, nk), order='F') + for ik in range(nk): + amn = AMN[BANDSORT[ik], :, ik] + for ipr in range(npr): + for ib in range(NBND): + f_amn_out.write( + " {0:4d} {1:4d} {2:4d} {3:16.12f} {4:16.12f}\n". + format(ib + 1, ipr + 1, ik + 1, amn[ib, ipr].real, + amn[ib, ipr].imag)) + f_amn_in.close() + f_amn_out.close() + print("----------\n AMN - OK \n----------\n") + except IOError as err: + print("WARNING: {0}.amn not written : ".format(seednameGW), err) if calcMMN: - try: - print "----------\n MMN module \n---------\n" - - f_mmn_out=open(os.path.join(seednameGW+".mmn"),"w") - f_mmn_in=open(os.path.join(seedname+".mmn"),"r") - - s=f_mmn_in.readline().strip() - f_mmn_out.write("{0}, sorted by GW quasi-particle energies on {1} \n".format(s,datetime.datetime.now().isoformat()) ) - s=f_mmn_in.readline() - nb,nk,nnb=np.array(s.split(),dtype=int) - assert nb==nbndDFT - assert nk==NKPT - f_mmn_out.write(" {0} {1} {2} \n".format(NBND,nk,nnb) ) - - MMN=[] - for ik in xrange(nk): - MMN.append([]) - for ib in xrange(nnb): - s=f_mmn_in.readline() - f_mmn_out.write(s) - ik1,ik2=(int(i)-1 for i in s.split()[:2]) - assert(ik==ik1) - assert(KPNB[ik][ib]==ik2) - tmp=np.array([[f_mmn_in.readline().split() for m in xrange(nb)] for n in xrange(nb) ],dtype=str) - tmp=np.array(tmp[BANDSORT[ik2],:,:][:,BANDSORT[ik1],:],dtype=float) - tmp=(tmp[:,:,0]+1j*tmp[:,:,1]).T - MMN[ik].append(tmp) - for n in xrange(NBND): - for m in xrange(NBND): - f_mmn_out.write( " {0:16.12f} {1:16.12f}\n".format(MMN[ik][ib][m,n].real,MMN[ik][ib][m,n].imag) ) - print "----------\n MMN OK \n---------\n" - except IOError as err: - print "WARNING: {0}.mmn not written : ".format(seednameGW),err - if calcUHU: - print "WARNING: {0}.uHu file also will not be written : ".format(seednameGW) - calcUHU=False - - -def reorder_uXu(ext,formatted=False): - try: - print "----------\n {0} \n----------".format(ext) - - if formatted: - f_uXu_in = open(seedname+"."+ext, 'r') - f_uXu_out = open(seednameGW+"."+ext, 'w') - header=f_uXu_in.readline() - f_uXu_out.write(header) - nbnd,NK,nnb=np.array(f_uXu_in.readline().split(),dtype=int) - f_uXu_out.write(" ".join(str(x) for x in [NBND,NK,nnb])+"\n") - else: - f_uXu_in = FortranFile(seedname+"."+ext, 'r') - f_uXu_out = FortranFile(seednameGW+"."+ext, 'w') - header=f_uXu_in.read_record(dtype='c') - f_uXu_out.write_record(header) - nbnd,NK,nnb=np.array(f_uXu_in.read_record(dtype=np.int32)) - f_uXu_out.write_record(np.array([NBND,NK,nnb],dtype=np.int32)) - - assert nbnd==nbndDFT - print nbnd,NK,nnb - - if formatted: - uXu=np.loadtxt(f_uXu_in).reshape(-1) - start=0 - length=nbnd*nbnd - - for ik in xrange(NKPT): - for ib2 in xrange(nnb): - for ib1 in xrange(nnb): - if formatted: - A=uXu[start:start+length] - start+=length - else: - A=f_uXu_in.read_record(dtype=np.complex) - A=(A.reshape(nbnd,nbnd,order='F')[BANDSORT[KPNB[ik][ib2]],:][:,BANDSORT[KPNB[ik][ib1]]]+ - np.einsum('ln,lm,l->nm',MMN[ik][ib2].conj(),MMN[ik][ib1],eigenDE[ik]) ).reshape(-1,order='F') - if formatted: - f_uXu_out.write("".join("{0:26.16e} {1:26.16f}\n".format(x.real,x.imag) for x in A)) - else: - f_uXu_out.write_record(A) - f_uXu_out.close() - f_uXu_in.close() - print "----------\n {0} OK \n----------\n".format(ext) - except IOError as err: - print "WARNING: {0}.{1} not written : ".format(seednameGW,ext),err - -if calcUHU: reorder_uXu("uHu",UHUformatted) -if calcUIU: reorder_uXu("uIu",UIUformatted) - + try: + print("----------\n MMN module \n----------") + + f_mmn_out = open(os.path.join(seednameGW + ".mmn"), "w") + f_mmn_in = open(os.path.join(seedname + ".mmn"), "r") + + s = f_mmn_in.readline().strip() + print(s) + f_mmn_out.write( + "{0}, sorted by GW quasi-particle energies on {1} \n".format( + s, + datetime.datetime.now().isoformat())) + s = f_mmn_in.readline() + nb, nk, nnb = np.array(s.split(), dtype=int) + assert nb == nbndDFT + assert nk == NKPT + f_mmn_out.write(" {0} {1} {2} \n".format(NBND, nk, nnb)) + + MMN = [] + for ik in range(nk): + MMN.append([]) + for ib in range(nnb): + s = f_mmn_in.readline() + f_mmn_out.write(s) + ik1, ik2 = (int(i) - 1 for i in s.split()[:2]) + assert (ik == ik1) + assert (KPNB[ik][ib] == ik2) + tmp = np.array( + [[f_mmn_in.readline().split() for m in range(nb)] + for n in range(nb)], + dtype=str) + tmp = np.array(tmp[BANDSORT[ik2], :, :][:, BANDSORT[ik1], :], + dtype=float) + tmp = (tmp[:, :, 0] + 1j * tmp[:, :, 1]).T + MMN[ik].append(tmp) + for n in range(NBND): + for m in range(NBND): + f_mmn_out.write(" {0:16.12f} {1:16.12f}\n".format( + MMN[ik][ib][m, n].real, MMN[ik][ib][m, n].imag)) + print("----------\n MMN OK \n----------\n") + except IOError as err: + print("WARNING: {0}.mmn not written : ".format(seednameGW), err) + if calcUHU: + print("WARNING: {0}.uHu file also will not be written : ".format( + seednameGW)) + calcUHU = False + + +def reorder_uXu(ext, formatted=False): + try: + print("----------\n {0} module \n----------".format(ext)) + + if formatted: + f_uXu_in = open(seedname + "." + ext, 'r') + f_uXu_out = open(seednameGW + "." + ext, 'w') + header = f_uXu_in.readline() + f_uXu_out.write(header) + nbnd, NK, nnb = np.array(f_uXu_in.readline().split(), dtype=int) + f_uXu_out.write(" ".join(str(x) for x in [NBND, NK, nnb]) + "\n") + else: + f_uXu_in = FortranFile(seedname + "." + ext, 'r') + header = f_uXu_in.read_record(dtype='c') + nbnd, NK, nnb = np.array(f_uXu_in.read_record(dtype=np.int32)) + if write_formatted: + f_uXu_out = open(seednameGW + "." + ext, 'w') + f_uXu_out.write("".join(header.astype(str))) + f_uXu_out.write('\n') + f_uXu_out.write(" ".join(str(x) for x in [NBND, NK, nnb])) + f_uXu_out.write('\n') + else: + f_uXu_out = FortranFile(seednameGW + "." + ext, 'w') + f_uXu_out.write_record(header) + f_uXu_out.write_record( + np.array([NBND, NK, nnb], dtype=np.int32)) + header = "".join(header.astype(str)) + + print(header.strip()) + print(nbnd, NK, nnb) + + assert nbnd == nbndDFT + + if formatted: + uXu = np.loadtxt(f_uXu_in).reshape(-1) + start = 0 + length = nbnd * nbnd + + for ik in range(NKPT): + for ib2 in range(nnb): + for ib1 in range(nnb): + if formatted: + A = uXu[start:start + length] + start += length + else: + A = f_uXu_in.read_record(dtype=np.complex) + A = (A.reshape(nbnd, nbnd, + order='F')[BANDSORT[KPNB[ik][ib2]], :] + [:, BANDSORT[KPNB[ik][ib1]]] + + np.einsum('ln,lm,l->nm', MMN[ik][ib2].conj(), + MMN[ik][ib1], eigenDE[ik])).reshape( + -1, order='F') + if (formatted or write_formatted): + f_uXu_out.write("".join( + "{0:26.16e} {1:26.16e}\n".format(x.real, x.imag) + for x in A)) + else: + f_uXu_out.write_record(A) + f_uXu_out.close() + f_uXu_in.close() + print("----------\n {0} OK \n----------\n".format(ext)) + except IOError as err: + print("WARNING: {0}.{1} not written : ".format(seednameGW, ext), err) + + +if calcUHU: reorder_uXu("uHu", UHUformatted) +if calcUIU: reorder_uXu("uIu", UIUformatted) if calcSPN: - try: - print "----------\n SPN \n---------\n" - - if SPNformatted: - f_spn_in = open(seedname+".spn", 'r') - f_spn_out = open(seednameGW+".spn", 'w') - header=f_spn_in.readline() - f_spn_out.write(header) - nbnd,NK=np.array(f_spn_in.readline().split(),dtype=np.int32) - f_spn_out.write(" ".join(str(x) for x in (NBND,NKPT) ) ) - else: - f_spn_in = FortranFile(seedname+".spn", 'r') - f_spn_out = FortranFile(seednameGW+".spn", 'w') - header=f_spn_in.read_record(dtype='c') - f_spn_out.write_record(header) - nbnd,NK=f_spn_in.read_record(dtype=np.int32) - f_spn_out.write_record(np.array([NBND,NKPT],dtype=np.int32)) - - print "".join(header) - assert nbnd==nbndDFT - - - indm,indn=np.tril_indices(nbnd) - indmQP,indnQP=np.tril_indices(NBND) - - if SPNformatted: - SPN=np.loadtxt(f_spn_in).reshape(-1) - start=0 - length=(3*nbnd*(nbnd+1))/2 - - for ik in xrange(NK): - if SPNformatted: - A=SPN[start:start+length] - start+=length - else: - A=np.zeros((3,nbnd,nbnd),dtype=np.complex) - A[:,indn,indm]=f_spn_in.read_record(dtype=np.complex).reshape(3,nbnd*(nbnd+1)/2,order='F') - A[:,indm,indn]=A[:,indn,indm].conj() - check=np.einsum('ijj->',np.abs(A.imag)) - if check> 1e-10: - raise RuntimeError ( "REAL DIAG CHECK FAILED for spn: {0}".format(check) ) - A=A[:,:,BANDSORT[ik]][:,BANDSORT[ik],:][:,indnQP,indmQP].reshape((3*NBND*(NBND+1)/2),order='F') - if formatted: - f_spn_out.write("".join("{0:26:16e} {1:26:16e}\n".format(x.real,x.imag) for x in A)) - else: - f_spn_out.write_record(A) - - f_spn_in.close() - f_spn_out.close() - print "----------\n SPN OK \n---------\n" - except IOError as err: - print "WARNING: {0}.spn not written : ".format(seednameGW) ,err + try: + print("----------\n SPN module \n----------") + + if SPNformatted: + f_spn_in = open(seedname + ".spn", 'r') + f_spn_out = open(seednameGW + ".spn", 'w') + header = f_spn_in.readline() + f_spn_out.write(header) + nbnd, NK = np.array(f_spn_in.readline().split(), dtype=np.int32) + f_spn_out.write(" ".join(str(x) for x in (NBND, NKPT))) + f_spn_out.write("\n") + else: + f_spn_in = FortranFile(seedname + ".spn", 'r') + header = f_spn_in.read_record(dtype='c') + nbnd, NK = f_spn_in.read_record(dtype=np.int32) + if write_formatted: + f_spn_out = open(seednameGW + ".spn", 'w') + f_spn_out.write("".join(header.astype(str))) + f_spn_out.write('\n') + f_spn_out.write(" ".join(str(x) for x in (NBND, NKPT))) + f_spn_out.write("\n") + else: + f_spn_out = FortranFile(seednameGW + ".spn", 'w') + f_spn_out.write_record(header) + f_spn_out.write_record(np.array([NBND, NKPT], dtype=np.int32)) + header = "".join(header.astype(str)) + + print(header.strip()) + assert nbnd == nbndDFT + + indm, indn = np.tril_indices(nbnd) + indmQP, indnQP = np.tril_indices(NBND) + + if SPNformatted: + SPN = np.loadtxt(f_spn_in).view(complex).reshape(-1) + start = 0 + length = (3 * nbnd * (nbnd + 1)) // 2 + + for ik in range(NK): + A = np.zeros((3, nbnd, nbnd), dtype=np.complex) + if SPNformatted: + A[:, indn, indm] = SPN[start:(start + length)].reshape( + 3, nbnd * (nbnd + 1) // 2, order='F') + start += length + else: + A[:, indn, indm] = f_spn_in.read_record( + dtype=np.complex).reshape(3, + nbnd * (nbnd + 1) // 2, + order='F') + A[:, indm, indn] = A[:, indn, indm].conj() + check = np.einsum('ijj->', np.abs(A.imag)) + if check > 1e-10: + raise RuntimeError( + "REAL DIAG CHECK FAILED for spn: {0}".format(check)) + A = A[:, :, + BANDSORT[ik]][:, BANDSORT[ik], :][:, indnQP, indmQP].reshape( + (3 * NBND * (NBND + 1) // 2), order='F') + if (SPNformatted or write_formatted): + f_spn_out.write("".join( + "{0:26.16e} {1:26.16e}\n".format(x.real, x.imag) + for x in A)) + else: + f_spn_out.write_record(A) + + f_spn_in.close() + f_spn_out.close() + print("----------\n SPN OK \n----------\n") + except IOError as err: + print("WARNING: {0}.spn not written : ".format(seednameGW), err) if calcUNK: - unkgwdir="UNK_GW" - unkdftdir="UNK_DFT" - files_list=[] - for f_unk_name in glob.glob("UNK*"): + print("----------\n UNK module \n----------") + + unkgwdir = "UNK_GW" + unkdftdir = "UNK_DFT" + files_list = [] + for f_unk_name in glob.glob("UNK*.*"): files_list.append(f_unk_name) try: @@ -354,32 +430,68 @@ def reorder_uXu(ext,formatted=False): pass for f_unk_name in files_list: - try: - shutil.move('./'+f_unk_name,'./'+unkdftdir+'/') - if UNKformatted: - f_unk_out=open(os.path.join(unkgwdir,f_unk_name),"w") - f_unk_in=open(os.path.join(unkdftdir,f_unk_name),"r") - nr1,nr2,nr3,ik,nbnd=np.array(f_unk_in.readline().split(),dtype=int) - NR=nr1*nr2*nr3 - f_unk_out.write(" ".join(str(x) for x in (nr1,nr2,nr3,ik,NBND))+"\n") - f_unk_out.write("\n".join( - np.array([l.strip() for l in f_unk_in],dtype=str).reshape((nbnd,NR),order='C')[BANDSORT[ik-1],:].reshape(-1,order='C') ) ) - else: - f_unk_out=FortranFile(os.path.join(unkgwdir,f_unk_name),"w") - f_unk_in=FortranFile(f_unk_name,"r") - nr1,nr2,nr3,ik,nbnd=f_unk_in.read_record(dtype=np.int32) - f_unk_out.write_record(np.array([nr1,nr2,nr3,ik,NBND],dtype=np.int32)) - unk=np.array([f_unk_in.read_record(dtype=np.complex) for ib in xrange(nbnd)] )[BANDSORT[ik-1],:] - for i in xrange(NBND): - f_unk_out.write_record(unk[ib]) - f_unk_in.close() - f_unk_out.close() - shutil.move('./'+unkgwdir+'/'+f_unk_name,'./') - except IOError as err: - if err.errno==21: - pass - else: - raise err + try: + NC = os.path.splitext(f_unk_name)[1] == '.NC' + shutil.move('./' + f_unk_name, './' + unkdftdir + '/') + if UNKformatted: + f_unk_out = open(os.path.join(unkgwdir, f_unk_name), "w") + f_unk_in = open(os.path.join(unkdftdir, f_unk_name), "r") + nr1, nr2, nr3, ik, nbnd = np.array(f_unk_in.readline().split(), + dtype=int) + NR = nr1 * nr2 * nr3 + if NC: NR *= 2 + f_unk_out.write(" ".join( + str(x) for x in (nr1, nr2, nr3, ik, NBND)) + "\n") + f_unk_out.write("\n".join( + np.array([l.rstrip() for l in f_unk_in], + dtype=str).reshape( + (nbnd, NR), + order='C')[BANDSORT[ik - 1], :].reshape( + -1, order='C'))) + else: + f_unk_in = FortranFile(os.path.join(unkdftdir, f_unk_name), + "r") + nr1, nr2, nr3, ik, nbnd = f_unk_in.read_record(dtype=np.int32) + NR = nr1 * nr2 * nr3 + unk = np.zeros((nbnd, NR), dtype=np.complex) + if NC: unk2 = np.zeros((nbnd, NR), dtype=np.complex) + for ib in range(nbnd): + unk[ib, :] = f_unk_in.read_record(dtype=np.complex) + if NC: unk2[ib, :] = f_unk_in.read_record(dtype=np.complex) + unk = unk[BANDSORT[ik - 1], :] + if NC: unk2 = unk2[BANDSORT[ik - 1], :] + if write_formatted: + f_unk_out = open(os.path.join(unkgwdir, f_unk_name), "w") + f_unk_out.write(" ".join( + str(x) for x in (nr1, nr2, nr3, ik, NBND))) + for i in range(NBND): + for j in range(NR): + f_unk_out.write("\n{0:21.10e} {1:21.10e}".format( + unk[ib, j].real, unk[ib, j].imag)) + if NC: + for j in range(NR): + f_unk_out.write( + "\n{0:21.10e} {1:21.10e}".format( + unk2[ib, j].real, unk2[ib, j].imag)) + else: + f_unk_out = FortranFile(os.path.join(unkgwdir, f_unk_name), + "w") + f_unk_out.write_record( + np.array([nr1, nr2, nr3, ik, NBND], dtype=np.int32)) + for i in range(NBND): + f_unk_out.write_record(unk[ib]) + if NC: f_unk_out.write_record(unk2[ib]) + f_unk_in.close() + f_unk_out.close() + shutil.move('./' + unkgwdir + '/' + f_unk_name, './') + except IOError as err: + if err.errno == 21: + pass + else: + raise err os.rmdir(unkgwdir) - print 'UNK files are being reordered, old files coming from DFT are available in UNK_DFT' + print('UNK files have been reordered, ' + + 'old files coming from DFT are available in UNK_DFT folder.') + print("----------\n UNK OK \n----------\n") + f_raw.close() diff --git a/utility/k_mapper.py b/utility/k_mapper.py index 3dc074775..205791d34 100755 --- a/utility/k_mapper.py +++ b/utility/k_mapper.py @@ -1,4 +1,4 @@ -#! /usr/bin/env python +#! /usr/bin/env python3 # # This file is distributed as part of the Wannier90 code and # under the terms of the GNU General Public License. See the @@ -11,7 +11,7 @@ # # https://github.com/wannier-developers/wannier90 # -# Python2 script to find the indeces of a coarse mesh into a finer mesh +# Python3 script to find the indexes of a coarse mesh into a finer mesh # provided they are commensurate. # # Written by Antimo Marrazzo (EPFL) @@ -19,67 +19,75 @@ # import sys import numpy as np +import os -def prepare_mesh(coarse_grid,nscf_output_file): + +def prepare_mesh(coarse_grid, nscf_output_file): import subprocess with open(nscf_output_file, 'r') as f: read_data = f.readlines() f.close() - read_kpts=False - k_fine_list=[] + read_kpts = False + k_fine_list = [] for line in read_data: if "number of k points=" in line: - numk_line=line.strip('\n').split() - num_kpoints=int(numk_line[4]) - print 'Number of kpoints provided to Yambo through a NSCF calculation', num_kpoints - if read_kpts==True: - kline=line.strip('\n').split() + numk_line = line.strip('\n').split() + num_kpoints = int(numk_line[4]) + print( + 'Number of kpoints provided to Yambo through a NSCF calculation', + num_kpoints) + if read_kpts == True: + kline = line.strip('\n').split() if 'wk' in kline: - a=kline[4:6] - b=kline[6].split(')')[0] - k_vec=[float(a[0]),float(a[1]),float(b)] + a = kline[4:6] + b = kline[6].split(')')[0] + k_vec = [float(a[0]), float(a[1]), float(b)] k_fine_list.append(k_vec) else: - read_kpts=False + read_kpts = False if "cryst. coord." in line and 'site' not in line: - read_kpts=True - coarse_text=[str(i)+' ' for i in coarse_grid] - k_coarse_mesh=subprocess.check_output(['./kmesh.pl', - coarse_text[0],coarse_text[1],coarse_text[2], - 'wan']) - k_coarse_mesh=k_coarse_mesh.split('\n') - k_coarse_list=[] - for i in range(coarse_grid[0]*coarse_grid[1]*coarse_grid[2]): - line=k_coarse_mesh[i].split() + read_kpts = True + coarse_text = [str(i) + ' ' for i in coarse_grid] + k_coarse_mesh = subprocess.check_output([ + os.path.join(os.path.dirname(os.path.realpath(__file__)), 'kmesh.pl'), + coarse_text[0], coarse_text[1], coarse_text[2], 'wan' + ], + universal_newlines=True) + k_coarse_mesh = k_coarse_mesh.split('\n') + k_coarse_list = [] + for i in range(coarse_grid[0] * coarse_grid[1] * coarse_grid[2]): + line = k_coarse_mesh[i].split() k_coarse_list.append([float(j) for j in line]) - return (k_fine_list,k_coarse_list) + return (k_fine_list, k_coarse_list) + -def indeces_list(fine_mesh,coarse_mesh): +def indexes_list(fine_mesh, coarse_mesh): import numpy as np - opt=np.array([0,1,-1]) - k_list=[] + opt = np.array([0, 1, -1]) + k_list = [] for i in coarse_mesh: - count=1 + count = 1 for j in fine_mesh: - q=i-j - q=np.around(q,decimals=5) + q = i - j + q = np.around(q, decimals=5) if (q[0] in opt and q[1] in opt and q[2] in opt): k_list.append(count) - count=count+1 + count = count + 1 return k_list -print '####################' -print '####Mesh mapper#####' -print '####################' + +print('####################') +print('####Mesh mapper#####') +print('####################') coarse_grid = sys.argv[1:4] coarse_grid = [int(i) for i in coarse_grid] -print 'Input coarse mesh:', coarse_grid +print('Input coarse mesh:', coarse_grid) nscf_output_file = sys.argv[4] -print 'Path of the QE NSCF output file', nscf_output_file +print('Path of the QE NSCF output file', nscf_output_file) -(k_fine_list,k_coarse_list)=prepare_mesh(coarse_grid,nscf_output_file) +(k_fine_list, k_coarse_list) = prepare_mesh(coarse_grid, nscf_output_file) -ind_list=indeces_list(np.array(k_fine_list),np.array(k_coarse_list)) -print 'List of k-indeces to pass to Yambo', ind_list +ind_list = indexes_list(np.array(k_fine_list), np.array(k_coarse_list)) +print('List of k-indexes to pass to Yambo', ind_list) for i in ind_list: - print str(i)+'|'+str(i)+'|'+'first band'+'|'+'last band'+'|' + print(str(i) + '|' + str(i) + '|' + 'first band' + '|' + 'last band' + '|') diff --git a/utility/kmesh.pl b/utility/kmesh.pl index e29b501ad..6ea1036fb 100755 --- a/utility/kmesh.pl +++ b/utility/kmesh.pl @@ -1,7 +1,7 @@ #!/usr/bin/perl -w -$numargs = $#ARGV+1; +$numargs = $#ARGV+1; if (($numargs<3)||($numargs>4)) { print "usage: n1 n2 n3 [wan]\n"; @@ -10,7 +10,7 @@ print " n3 - divisions along 3rd recip vector\n"; print " wan - omit the kpoint weight (optional)\n"; exit; -} +} if ($ARGV[0]<=0) { print "n1 must be >0\n"; @@ -33,7 +33,7 @@ for ($x=0; $x<$ARGV[0]; $x++) { for ($y=0; $y<$ARGV[1]; $y++) { for ($z=0; $z<$ARGV[2]; $z++) { - printf ("%12.8f%12.8f%12.8f%14.6e \n", $x/$ARGV[0],$y/$ARGV[1],$z/$ARGV[2],1/$totpts); + printf ("%12.8f%12.8f%12.8f%14.6e\n", $x/$ARGV[0],$y/$ARGV[1],$z/$ARGV[2],1/$totpts); } } } @@ -44,7 +44,7 @@ for ($x=0; $x<$ARGV[0]; $x++) { for ($y=0; $y<$ARGV[1]; $y++) { for ($z=0; $z<$ARGV[2]; $z++) { - printf ("%12.8f%12.8f%12.8f \n", $x/$ARGV[0],$y/$ARGV[1],$z/$ARGV[2]); + printf ("%12.8f%12.8f%12.8f\n", $x/$ARGV[0],$y/$ARGV[1],$z/$ARGV[2]); } } }