Add a test case for the explicit kpath input flag

* Additional tests for band.dat and labelinfo.dat files * Test and parser for band.kpt file
wannier-developers · Oct 2, 2024 · a363494 · a363494
1 parent e72095d
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diff --git a/test-suite/tests/jobconfig b/test-suite/tests/jobconfig
@@ -34,6 +34,27 @@ program = WANNIER90_BANDS_PLOT
 inputs_args = ('silicon.win', '')
 output = silicon_band.dat
 
+# Silicon, 4 valence bands + 4 conduction bands; interpolated bandstructure on the explicitly set kpath,
+# checking the labelinfo.dat file
+[testw90_example03_explicit_kpath_labelinfo]
+program = WANNIER90_LABELINFO
+inputs_args = ('silicon.win', '')
+output = silicon_band.labelinfo.dat
+
+# Silicon, 4 valence bands + 4 conduction bands; interpolated bandstructure on the explicitly set kpath,
+# checking the band.dat file
+[testw90_example03_explicit_kpath_bands_plot]
+program = WANNIER90_BANDS_PLOT
+inputs_args = ('silicon.win', '')
+output = silicon_band.dat
+
+# Silicon, 4 valence bands + 4 conduction bands; interpolated bandstructure on the explicitly set kpath,
+# checking the band.kpt file
+[testw90_example03_explicit_kpath_band_kpt]
+program = WANNIER90_BAND_KPT
+inputs_args = ('silicon.win', '')
+output = silicon_band.kpt
+
 # Copper, states around the Fermi level; Fermi surface
 [testw90_example04]
 program = WANNIER90_WOUT_OK

diff --git a/test-suite/tests/testw90_example03_explicit_kpath_band_kpt/.gitignore b/test-suite/tests/testw90_example03_explicit_kpath_band_kpt/.gitignore
@@ -0,0 +1,6 @@
+silicon_band.dat
+silicon_band.kpt
+silicon_band.labelinfo.dat
+silicon_band.gnu
+silicon.wout
+*.mmn
diff --git a/test-suite/tests/testw90_example03_explicit_kpath_band_kpt/Makefile b/test-suite/tests/testw90_example03_explicit_kpath_band_kpt/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/...ite/tests/testw90_example03_explicit_kpath_band_kpt/benchmark.out.default.inp=silicon.win b/...ite/tests/testw90_example03_explicit_kpath_band_kpt/benchmark.out.default.inp=silicon.win
@@ -0,0 +1,52 @@
+          51
+    0.500000    0.500000    0.500000   1.0
+    0.450000    0.450000    0.450000   1.0
+    0.400000    0.400000    0.400000   1.0
+    0.350000    0.350000    0.350000   1.0
+    0.300000    0.300000    0.300000   1.0
+    0.250000    0.250000    0.250000   1.0
+    0.200000    0.200000    0.200000   1.0
+    0.150000    0.150000    0.150000   1.0
+    0.100000    0.100000    0.100000   1.0
+    0.050000    0.050000    0.050000   1.0
+    0.000000    0.000000    0.000000   1.0
+    0.041667    0.000000    0.041667   1.0
+    0.083333    0.000000    0.083333   1.0
+    0.125000    0.000000    0.125000   1.0
+    0.166667    0.000000    0.166667   1.0
+    0.208333    0.000000    0.208333   1.0
+    0.250000    0.000000    0.250000   1.0
+    0.291667    0.000000    0.291667   1.0
+    0.333333    0.000000    0.333333   1.0
+    0.375000    0.000000    0.375000   1.0
+    0.416667    0.000000    0.416667   1.0
+    0.458333    0.000000    0.458333   1.0
+    0.500000    0.000000    0.500000   1.0
+    0.500000   -0.500000    0.000000   1.0
+    0.468750   -0.468750    0.000000   1.0
+    0.437500   -0.437500    0.000000   1.0
+    0.406250   -0.406250    0.000000   1.0
+    0.375000   -0.375000    0.000000   1.0
+    0.343750   -0.343750    0.000000   1.0
+    0.312500   -0.312500    0.000000   1.0
+    0.281250   -0.281250    0.000000   1.0
+    0.250000   -0.250000    0.000000   1.0
+    0.218750   -0.218750    0.000000   1.0
+    0.187500   -0.187500    0.000000   1.0
+    0.156250   -0.156250    0.000000   1.0
+    0.125000   -0.125000    0.000000   1.0
+    0.093750   -0.093750    0.000000   1.0
+    0.062500   -0.062500    0.000000   1.0
+    0.031250   -0.031250    0.000000   1.0
+    0.000000    0.000000    0.000000   1.0
+    0.500000    0.000000    0.500000   1.0
+    0.500000    0.050000    0.500000   1.0
+    0.500000    0.100000    0.500000   1.0
+    0.500000    0.150000    0.500000   1.0
+    0.500000    0.200000    0.500000   1.0
+    0.500000    0.250000    0.500000   1.0
+    0.500000    0.300000    0.500000   1.0
+    0.500000    0.350000    0.500000   1.0
+    0.500000    0.400000    0.500000   1.0
+    0.500000    0.450000    0.500000   1.0
+    0.500000    0.500000    0.500000   1.0
diff --git a/test-suite/tests/testw90_example03_explicit_kpath_band_kpt/silicon.amn b/test-suite/tests/testw90_example03_explicit_kpath_band_kpt/silicon.amn