From 00d1998fd36b7b1e5262d37a6869c38055363012 Mon Sep 17 00:00:00 2001 From: Gabriel Gerez Date: Thu, 19 Jan 2023 11:10:44 +0100 Subject: [PATCH] Add better reference to excited states test --- tests/h2_tda_cube/reference/h2.json | 152 ++++++++++++++-------------- tests/h2_tda_cube/reference/h2.out | 120 +++++++++++----------- 2 files changed, 136 insertions(+), 136 deletions(-) diff --git a/tests/h2_tda_cube/reference/h2.json b/tests/h2_tda_cube/reference/h2.json index 58c89526f..3bfadc8a8 100644 --- a/tests/h2_tda_cube/reference/h2.json +++ b/tests/h2_tda_cube/reference/h2.json @@ -56,7 +56,7 @@ "min_scale": -7 }, "printer": { - "file_name": "h2_new", + "file_name": "h2", "print_constants": false, "print_level": 0, "print_mpi": false, @@ -239,21 +239,21 @@ "charge": 0, "dipole_moment": { "dip-1": { - "magnitude": 4.0516191088456824e-08, + "magnitude": 4.122385589338093e-06, "r_O": [ 0.0, 0.0, 0.0 ], "vector": [ - 4.390810018563657e-12, - 4.277590975008349e-12, - -4.0516190624728665e-08 + 4.3905426009868324e-12, + 4.280409125783221e-12, + -4.122385589333533e-06 ], "vector_el": [ 0.0, 0.0, - -1.4000000405194777 + -1.4000041223888764 ], "vector_nuc": [ 4.396384732509632e-12, @@ -263,8 +263,8 @@ } }, "excitation_energies": { - "state-1": 0.46814135236856724, - "state-2": 0.4779749709330865 + "state-1": 0.46814789980337057, + "state-2": 0.47798185348703426 }, "geometry": [ { @@ -287,7 +287,7 @@ "multiplicity": 1, "orbital_energies": { "energy": [ - -0.5947775049029044 + -0.5947842934625274 ], "occupation": [ 2.0 @@ -295,19 +295,19 @@ "spin": [ "p" ], - "sum_occupied": -1.1895550098058087 + "sum_occupied": -1.1895685869250547 }, "scf_energy": { - "E_ee": 1.3169973041264535, + "E_ee": 1.3169740976622437, "E_eext": 0.0, - "E_el": -1.8480261757605887, - "E_en": -3.6326104567610846, - "E_kin": 1.1261132104374654, + "E_el": -1.8480281528851497, + "E_en": -3.6325425523111403, + "E_kin": 1.1260549247762603, "E_next": 0.0, "E_nn": 0.7142857142857143, "E_nuc": 0.7142857142857143, - "E_tot": -1.1337404614748743, - "E_x": -0.6585262335634231, + "E_tot": -1.1337424385994352, + "E_x": -0.6585146230125135, "E_xc": 0.0, "Er_el": 0.0, "Er_nuc": 0.0, @@ -317,9 +317,9 @@ "provenance": { "creator": "MRChem", "mpi_processes": 1, - "nthreads": 12, + "nthreads": 36, "routine": "mrchem.x", - "total_cores": 12, + "total_cores": 36, "version": "1.2.0-alpha" }, "rsp_calculations": { @@ -330,44 +330,44 @@ "converged": true, "cycles": [ { - "frequency": 0.46817406896499775, - "frequency_update": -0.0027488341686084383, - "mo_residual": 0.01891674361115558, - "wall_time": 2.370516728 + "frequency": 0.46818063363743406, + "frequency_update": -0.0027488435910707487, + "mo_residual": 0.01891605780124631, + "wall_time": 2.483328623 }, { - "frequency": 0.46815241876047664, - "frequency_update": -2.1650204521106442e-05, - "mo_residual": 0.004397715322560491, - "wall_time": 3.009978997 + "frequency": 0.46815897463769857, + "frequency_update": -2.1658999735496565e-05, + "mo_residual": 0.004398391427829538, + "wall_time": 3.135665478 }, { - "frequency": 0.46814388825074915, - "frequency_update": -8.530509727489033e-06, - "mo_residual": 0.0022679192976141336, - "wall_time": 3.296207526 + "frequency": 0.46815043733891754, + "frequency_update": -8.5372987810306e-06, + "mo_residual": 0.0022687537176325407, + "wall_time": 3.413425175 }, { - "frequency": 0.46814153985107343, - "frequency_update": -2.3483996757223125e-06, - "mo_residual": 0.001258745422814504, - "wall_time": 3.448973111 + "frequency": 0.46814808747683473, + "frequency_update": -2.3498620828066308e-06, + "mo_residual": 0.0012591698265178217, + "wall_time": 3.49208684 }, { - "frequency": 0.46814135724997274, - "frequency_update": -1.8260110068446522e-07, - "mo_residual": 0.00029241550497111687, - "wall_time": 3.636670067 + "frequency": 0.4681479046836517, + "frequency_update": -1.8279318303449088e-07, + "mo_residual": 0.0002924887299506004, + "wall_time": 3.684507502 }, { - "frequency": 0.46814135236856724, - "frequency_update": -4.881405502032976e-09, - "mo_residual": 9.250485737044194e-05, - "wall_time": 3.614725583 + "frequency": 0.46814789980337057, + "frequency_update": -4.880281123664787e-09, + "mo_residual": 9.2479455427704e-05, + "wall_time": 3.67550207 } ], - "frequency": 0.46814135236856724, - "wall_time": 21.105693401 + "frequency": 0.46814789980337057, + "wall_time": 21.794138141 } }, { @@ -375,44 +375,44 @@ "converged": true, "cycles": [ { - "frequency": 0.4780124883894073, - "frequency_update": -0.0025795590417917458, - "mo_residual": 0.03730329940824489, - "wall_time": 2.641716122 + "frequency": 0.478019376059328, + "frequency_update": -0.002578957366675405, + "mo_residual": 0.03730052607643635, + "wall_time": 2.754913854 }, { - "frequency": 0.47797879813513194, - "frequency_update": -3.369025427535366e-05, - "mo_residual": 0.010217783757992316, - "wall_time": 3.134489764 + "frequency": 0.4779856801198373, + "frequency_update": -3.3695939490707705e-05, + "mo_residual": 0.010218073097048468, + "wall_time": 3.313607226 }, { - "frequency": 0.4779755731234301, - "frequency_update": -3.2250117018572944e-06, - "mo_residual": 0.003013066215376503, - "wall_time": 3.432067057 + "frequency": 0.4779824540646557, + "frequency_update": -3.226055181548837e-06, + "mo_residual": 0.003013382011179116, + "wall_time": 3.587167591 }, { - "frequency": 0.47797502947367354, - "frequency_update": -5.436497565458609e-07, - "mo_residual": 0.001026634536724464, - "wall_time": 3.587240728 + "frequency": 0.47798191200486223, + "frequency_update": -5.420597934957527e-07, + "mo_residual": 0.001026263280301664, + "wall_time": 3.7179219 }, { - "frequency": 0.47797497744936596, - "frequency_update": -5.20243075841087e-08, - "mo_residual": 0.0002772181003637051, - "wall_time": 3.846244984 + "frequency": 0.47798186008736415, + "frequency_update": -5.1917498078424273e-08, + "mo_residual": 0.00027722811339788605, + "wall_time": 3.937174099 }, { - "frequency": 0.4779749709330865, - "frequency_update": -6.516279460466734e-09, - "mo_residual": 8.738692328905402e-05, - "wall_time": 3.945593138 + "frequency": 0.47798185348703426, + "frequency_update": -6.600329893746704e-09, + "mo_residual": 8.777551041455796e-05, + "wall_time": 3.979247447 } ], - "frequency": 0.4779749709330865, - "wall_time": 22.42703412 + "frequency": 0.47798185348703426, + "wall_time": 23.331933032 } } ], @@ -421,16 +421,16 @@ }, "scf_calculation": { "initial_energy": { - "E_ee": 1.3169973041264535, + "E_ee": 1.3169740976622437, "E_eext": 0.0, - "E_el": -1.8480261757605887, - "E_en": -3.6326104567610846, - "E_kin": 1.1261132104374654, + "E_el": -1.8480281528851497, + "E_en": -3.6325425523111403, + "E_kin": 1.1260549247762603, "E_next": 0.0, "E_nn": 0.7142857142857143, "E_nuc": 0.7142857142857143, - "E_tot": -1.1337404614748743, - "E_x": -0.6585262335634231, + "E_tot": -1.1337424385994352, + "E_x": -0.6585146230125135, "E_xc": 0.0, "Er_el": 0.0, "Er_nuc": 0.0, diff --git a/tests/h2_tda_cube/reference/h2.out b/tests/h2_tda_cube/reference/h2.out index a85697249..997e7cba3 100644 --- a/tests/h2_tda_cube/reference/h2.out +++ b/tests/h2_tda_cube/reference/h2.out @@ -11,10 +11,10 @@ *** *** *** VERSION 1.2.0-alpha *** *** *** -*** Git branch old_states *** -*** Git commit hash f6fc2c1ab114423ffa6c-dirty *** +*** Git branch excited_states_solver *** +*** Git commit hash 837b038e35545bdeead6 *** *** Git commit author Gabriel Gerez *** -*** Git commit date Fri Jan 13 11:26:36 2023 +0100 *** +*** Git commit date Wed Jan 18 17:37:06 2023 +0100 *** *** *** *** Contact: luca.frediani@uit.no *** *** *** @@ -29,8 +29,8 @@ --------------------------------------------------------------------------- MPI processes : (no bank) 1 - OpenMP threads : 12 - Total cores : 12 + OpenMP threads : 36 + Total cores : 36 --------------------------------------------------------------------------- @@ -53,7 +53,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s Git commit date : Thu Jan 6 11:38:53 2022 +0100 Linear algebra : EIGEN v3.4.0 - Parallelization : OpenMP (12 threads) + Parallelization : OpenMP (36 threads) --------------------------------------------------------------------------- @@ -124,7 +124,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Norm --------------------------------------------------------------------------- - 0 2 p : 1.000000040096e+00 + 0 2 p : 1.000000038380e+00 =========================================================================== @@ -142,20 +142,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Molecular Energy (initial) --------------------------------------------------------------------------- - Kinetic energy : (au) 1.126113210437 - E-N energy : (au) -3.632610456761 - Coulomb energy : (au) 1.316997304126 - Exchange energy : (au) -0.658526233563 + Kinetic energy : (au) 1.126054924776 + E-N energy : (au) -3.632542552311 + Coulomb energy : (au) 1.316974097662 + Exchange energy : (au) -0.658514623013 X-C energy : (au) 0.000000000000 N-N energy : (au) 0.714285714286 --------------------------------------------------------------------------- - Electronic energy : (au) -1.848026175761 + Electronic energy : (au) -1.848028152885 Nuclear energy : (au) 0.714285714286 --------------------------------------------------------------------------- - Total energy : (au) -1.133740461475e+00 - : (kcal/mol) -7.114328807041e+02 - : (kJ/mol) -2.976635172866e+03 - : (eV) -3.085064959990e+01 + Total energy : (au) -1.133742438599e+00 + : (kcal/mol) -7.114341213685e+02 + : (kJ/mol) -2.976640363806e+03 + : (eV) -3.085070340020e+01 =========================================================================== @@ -164,9 +164,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -0.594777504903 + 0 2 p : (au) -0.594784293463 --------------------------------------------------------------------------- - Sum occupied : (au) -1.189555009806 + Sum occupied : (au) -1.189568586925 =========================================================================== @@ -202,7 +202,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Calculation : Optimize Transition Orbitals and Frequencies - Guess frequency : 0.47092 au + Guess frequency : 0.47093 au Method : Hartree-Fock Relativity : None Checkpointing : Off @@ -219,13 +219,13 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Iter MO residual Excited state energy Update --------------------------------------------------------------------------- - 0 1.000000e+00 0.470922903134 4.709229e-01 - 1 1.891674e-02 0.468174068965 -2.748834e-03 - 2 4.397715e-03 0.468152418760 -2.165020e-05 - 3 2.267919e-03 0.468143888251 -8.530510e-06 - 4 1.258745e-03 0.468141539851 -2.348400e-06 - 5 2.924155e-04 0.468141357250 -1.826011e-07 - 6 9.250486e-05 0.468141352369 -4.881406e-09 + 0 1.000000e+00 0.470929477229 4.709295e-01 + 1 1.891606e-02 0.468180633637 -2.748844e-03 + 2 4.398391e-03 0.468158974638 -2.165900e-05 + 3 2.268754e-03 0.468150437339 -8.537299e-06 + 4 1.259170e-03 0.468148087477 -2.349862e-06 + 5 2.924887e-04 0.468147904684 -1.827932e-07 + 6 9.247946e-05 0.468147899803 -4.880281e-09 --------------------------------------------------------------------------- SCF converged in 6 iterations! =========================================================================== @@ -234,9 +234,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Exciation energy (state 1) --------------------------------------------------------------------------- - Wavelength : (nm) 97.328194 - Frequency : (au) 0.468141 - : (cm-1) 102745.150737 + Wavelength : (nm) 97.326833 + Frequency : (au) 0.468148 + : (cm-1) 102746.587733 --------------------------------------------------------------------------- =========================================================================== @@ -265,7 +265,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Calculation : Optimize Transition Orbitals and Frequencies - Guess frequency : 0.48059 au + Guess frequency : 0.48060 au Method : Hartree-Fock Relativity : None Checkpointing : Off @@ -282,13 +282,13 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Iter MO residual Excited state energy Update --------------------------------------------------------------------------- - 0 1.000000e+00 0.480592047431 4.805920e-01 - 1 3.730330e-02 0.478012488389 -2.579559e-03 - 2 1.021778e-02 0.477978798135 -3.369025e-05 - 3 3.013066e-03 0.477975573123 -3.225012e-06 - 4 1.026635e-03 0.477975029474 -5.436498e-07 - 5 2.772181e-04 0.477974977449 -5.202431e-08 - 6 8.738692e-05 0.477974970933 -6.516279e-09 + 0 1.000000e+00 0.480598333426 4.805983e-01 + 1 3.730053e-02 0.478019376059 -2.578957e-03 + 2 1.021807e-02 0.477985680120 -3.369594e-05 + 3 3.013382e-03 0.477982454065 -3.226055e-06 + 4 1.026263e-03 0.477981912005 -5.420598e-07 + 5 2.772281e-04 0.477981860087 -5.191750e-08 + 6 8.777551e-05 0.477981853487 -6.600330e-09 --------------------------------------------------------------------------- SCF converged in 6 iterations! =========================================================================== @@ -297,9 +297,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Exciation energy (state 2) --------------------------------------------------------------------------- - Wavelength : (nm) 95.325813 - Frequency : (au) 0.477975 - : (cm-1) 104903.380546 + Wavelength : (nm) 95.324440 + Frequency : (au) 0.477982 + : (cm-1) 104904.891092 --------------------------------------------------------------------------- =========================================================================== @@ -330,20 +330,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Molecular Energy (final) --------------------------------------------------------------------------- - Kinetic energy : (au) 1.126113210437 - E-N energy : (au) -3.632610456761 - Coulomb energy : (au) 1.316997304126 - Exchange energy : (au) -0.658526233563 + Kinetic energy : (au) 1.126054924776 + E-N energy : (au) -3.632542552311 + Coulomb energy : (au) 1.316974097662 + Exchange energy : (au) -0.658514623013 X-C energy : (au) 0.000000000000 N-N energy : (au) 0.714285714286 --------------------------------------------------------------------------- - Electronic energy : (au) -1.848026175761 + Electronic energy : (au) -1.848028152885 Nuclear energy : (au) 0.714285714286 --------------------------------------------------------------------------- - Total energy : (au) -1.133740461475e+00 - : (kcal/mol) -7.114328807041e+02 - : (kJ/mol) -2.976635172866e+03 - : (eV) -3.085064959990e+01 + Total energy : (au) -1.133742438599e+00 + : (kcal/mol) -7.114341213685e+02 + : (kJ/mol) -2.976640363806e+03 + : (eV) -3.085070340020e+01 =========================================================================== @@ -352,9 +352,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -0.594777504903 + 0 2 p : (au) -0.594784293463 --------------------------------------------------------------------------- - Sum occupied : (au) -1.189555009806 + Sum occupied : (au) -1.189568586925 =========================================================================== @@ -363,8 +363,8 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- r : Omega --------------------------------------------------------------------------- - 1 : (au) 0.468141352369 - 2 : (au) 0.477974970933 + 1 : (au) 0.468147899803 + 2 : (au) 0.477981853487 =========================================================================== @@ -373,17 +373,17 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- r_O : 0.000000 0.000000 0.000000 --------------------------------------------------------------------------- - Electronic vector : -0.000000 -0.000000 -1.400000 - Magnitude : (au) 1.400000 - : (Debye) 3.558445 + Electronic vector : -0.000000 -0.000000 -1.400004 + Magnitude : (au) 1.400004 + : (Debye) 3.558456 --------------------------------------------------------------------------- Nuclear vector : 0.000000 0.000000 1.400000 Magnitude : (au) 1.400000 : (Debye) 3.558445 --------------------------------------------------------------------------- - Total vector : 0.000000 0.000000 -0.000000 - Magnitude : (au) 0.000000 - : (Debye) 0.000000 + Total vector : 0.000000 0.000000 -0.000004 + Magnitude : (au) 0.000004 + : (Debye) 0.000010 =========================================================================== @@ -393,7 +393,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s *** *** *** Exiting MRChem *** *** *** -*** Wall time : 0h 0m 50s *** +*** Wall time : 0h 0m 48s *** *** *** ***************************************************************************