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Write GW quasiparticle energies with 0.1 meV precision

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Jan Wilhelm 2023-04-03 22:30:33 +02:00 • committed by GitHub
parent 37c9bd6e13
commit 0820b36742
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4 changed files with 44 additions and 44 deletions
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52
src/rpa_gw.F
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@ -1505,30 +1505,30 @@ CONTAINS
IF (nkp_self_energy > 1 .AND. unit_nr > 0) THEN
IF (my_open_shell) THEN
WRITE (unit_nr, '(T3,A)') ' '
WRITE (unit_nr, '(T3,A,F43.3)') 'Alpha SCF valence band maximum (eV)', E_VBM_SCF*evolt
WRITE (unit_nr, '(T3,A,F40.3)') 'Alpha SCF conduction band minimum (eV)', E_CBM_SCF*evolt
WRITE (unit_nr, '(T3,A,F56.3)') 'Alpha SCF bandgap (eV)', (E_CBM_SCF - E_VBM_SCF)*evolt
WRITE (unit_nr, '(T3,A,F43.4)') 'Alpha SCF valence band maximum (eV)', E_VBM_SCF*evolt
WRITE (unit_nr, '(T3,A,F40.4)') 'Alpha SCF conduction band minimum (eV)', E_CBM_SCF*evolt
WRITE (unit_nr, '(T3,A,F56.4)') 'Alpha SCF bandgap (eV)', (E_CBM_SCF - E_VBM_SCF)*evolt
WRITE (unit_nr, '(T3,A)') ' '
WRITE (unit_nr, '(T3,A,F44.3)') 'Beta SCF valence band maximum (eV)', E_VBM_SCF_beta*evolt
WRITE (unit_nr, '(T3,A,F41.3)') 'Beta SCF conduction band minimum (eV)', E_CBM_SCF_beta*evolt
WRITE (unit_nr, '(T3,A,F57.3)') 'Beta SCF bandgap (eV)', (E_CBM_SCF_beta - E_VBM_SCF_beta)*evolt
WRITE (unit_nr, '(T3,A,F44.4)') 'Beta SCF valence band maximum (eV)', E_VBM_SCF_beta*evolt
WRITE (unit_nr, '(T3,A,F41.4)') 'Beta SCF conduction band minimum (eV)', E_CBM_SCF_beta*evolt
WRITE (unit_nr, '(T3,A,F57.4)') 'Beta SCF bandgap (eV)', (E_CBM_SCF_beta - E_VBM_SCF_beta)*evolt
WRITE (unit_nr, '(T3,A)') ' '
WRITE (unit_nr, '(T3,A,F44.3)') 'Alpha GW valence band maximum (eV)', E_VBM_GW*evolt
WRITE (unit_nr, '(T3,A,F41.3)') 'Alpha GW conduction band minimum (eV)', E_CBM_GW*evolt
WRITE (unit_nr, '(T3,A,F57.3)') 'Alpha GW bandgap (eV)', (E_CBM_GW - E_VBM_GW)*evolt
WRITE (unit_nr, '(T3,A,F44.4)') 'Alpha GW valence band maximum (eV)', E_VBM_GW*evolt
WRITE (unit_nr, '(T3,A,F41.4)') 'Alpha GW conduction band minimum (eV)', E_CBM_GW*evolt
WRITE (unit_nr, '(T3,A,F57.4)') 'Alpha GW bandgap (eV)', (E_CBM_GW - E_VBM_GW)*evolt
WRITE (unit_nr, '(T3,A)') ' '
WRITE (unit_nr, '(T3,A,F45.3)') 'Beta GW valence band maximum (eV)', E_VBM_GW_beta*evolt
WRITE (unit_nr, '(T3,A,F42.3)') 'Beta GW conduction band minimum (eV)', E_CBM_GW_beta*evolt
WRITE (unit_nr, '(T3,A,F58.3)') 'Beta GW bandgap (eV)', (E_CBM_GW_beta - E_VBM_GW_beta)*evolt
WRITE (unit_nr, '(T3,A,F45.4)') 'Beta GW valence band maximum (eV)', E_VBM_GW_beta*evolt
WRITE (unit_nr, '(T3,A,F42.4)') 'Beta GW conduction band minimum (eV)', E_CBM_GW_beta*evolt
WRITE (unit_nr, '(T3,A,F58.4)') 'Beta GW bandgap (eV)', (E_CBM_GW_beta - E_VBM_GW_beta)*evolt
ELSE
WRITE (unit_nr, '(T3,A)') ' '
WRITE (unit_nr, '(T3,A,F49.3)') 'SCF valence band maximum (eV)', E_VBM_SCF*evolt
WRITE (unit_nr, '(T3,A,F46.3)') 'SCF conduction band minimum (eV)', E_CBM_SCF*evolt
WRITE (unit_nr, '(T3,A,F62.3)') 'SCF bandgap (eV)', (E_CBM_SCF - E_VBM_SCF)*evolt
WRITE (unit_nr, '(T3,A,F49.4)') 'SCF valence band maximum (eV)', E_VBM_SCF*evolt
WRITE (unit_nr, '(T3,A,F46.4)') 'SCF conduction band minimum (eV)', E_CBM_SCF*evolt
WRITE (unit_nr, '(T3,A,F62.4)') 'SCF bandgap (eV)', (E_CBM_SCF - E_VBM_SCF)*evolt
WRITE (unit_nr, '(T3,A)') ' '
WRITE (unit_nr, '(T3,A,F50.3)') 'GW valence band maximum (eV)', E_VBM_GW*evolt
WRITE (unit_nr, '(T3,A,F47.3)') 'GW conduction band minimum (eV)', E_CBM_GW*evolt
WRITE (unit_nr, '(T3,A,F63.3)') 'GW bandgap (eV)', (E_CBM_GW - E_VBM_GW)*evolt
WRITE (unit_nr, '(T3,A,F50.4)') 'GW valence band maximum (eV)', E_VBM_GW*evolt
WRITE (unit_nr, '(T3,A,F47.4)') 'GW conduction band minimum (eV)', E_CBM_GW*evolt
WRITE (unit_nr, '(T3,A,F63.4)') 'GW bandgap (eV)', (E_CBM_GW - E_VBM_GW)*evolt
END IF
END IF
@ -4364,7 +4364,7 @@ CONTAINS
IF (unit_nr > 0) THEN
IF (crossing_search == ri_rpa_g0w0_crossing_z_shot) THEN
WRITE (unit_nr, '(T3,I4,3A,5F13.3)') &
WRITE (unit_nr, '(T3,I4,3A,5F13.4)') &
n_level_gw_ref, ' ( ', occ_virt, ') ', &
Eigenval_last(n_level_gw_ref)*evolt, &
vec_gw_energ(n_level_gw)*evolt, &
@ -4372,7 +4372,7 @@ CONTAINS
z_value(n_level_gw), &
Eigenval(n_level_gw_ref)*evolt
ELSE
WRITE (unit_nr, '(T3,I4,3A,4F16.3)') &
WRITE (unit_nr, '(T3,I4,3A,4F16.4)') &
n_level_gw_ref, ' ( ', occ_virt, ') ', &
Eigenval_last(n_level_gw_ref)*evolt, &
vec_gw_energ(n_level_gw)*evolt, &
@ -4402,24 +4402,24 @@ CONTAINS
IF (do_kpoints) THEN
IF (do_closed_shell) THEN
WRITE (unit_nr, '(T3,A)') ' '
WRITE (unit_nr, '(T3,A,F42.3)') 'GW direct gap at current kpoint (eV)', E_GAP_GW*evolt
WRITE (unit_nr, '(T3,A,F42.4)') 'GW direct gap at current kpoint (eV)', E_GAP_GW*evolt
ELSE IF (do_alpha) THEN
WRITE (unit_nr, '(T3,A)') ' '
WRITE (unit_nr, '(T3,A,F36.3)') 'Alpha GW direct gap at current kpoint (eV)', E_GAP_GW*evolt
WRITE (unit_nr, '(T3,A,F36.4)') 'Alpha GW direct gap at current kpoint (eV)', E_GAP_GW*evolt
ELSE IF (do_beta) THEN
WRITE (unit_nr, '(T3,A)') ' '
WRITE (unit_nr, '(T3,A,F37.3)') 'Beta GW direct gap at current kpoint (eV)', E_GAP_GW*evolt
WRITE (unit_nr, '(T3,A,F37.4)') 'Beta GW direct gap at current kpoint (eV)', E_GAP_GW*evolt
END IF
ELSE
IF (do_closed_shell) THEN
WRITE (unit_nr, '(T3,A)') ' '
WRITE (unit_nr, '(T3,A,F57.3)') 'GW HOMO-LUMO gap (eV)', E_GAP_GW*evolt
WRITE (unit_nr, '(T3,A,F57.4)') 'GW HOMO-LUMO gap (eV)', E_GAP_GW*evolt
ELSE IF (do_alpha) THEN
WRITE (unit_nr, '(T3,A)') ' '
WRITE (unit_nr, '(T3,A,F51.3)') 'Alpha GW HOMO-LUMO gap (eV)', E_GAP_GW*evolt
WRITE (unit_nr, '(T3,A,F51.4)') 'Alpha GW HOMO-LUMO gap (eV)', E_GAP_GW*evolt
ELSE IF (do_beta) THEN
WRITE (unit_nr, '(T3,A)') ' '
WRITE (unit_nr, '(T3,A,F52.3)') 'Beta GW HOMO-LUMO gap (eV)', E_GAP_GW*evolt
WRITE (unit_nr, '(T3,A,F52.4)') 'Beta GW HOMO-LUMO gap (eV)', E_GAP_GW*evolt
END IF
END IF
END IF

18
tests/QS/regtest-gw-cubic/TEST_FILES
View file

@ -1,12 +1,12 @@
scGW0_H2O_PBE_default_values.inp 78 1e-05 17.188
evGW_H2O_PBE_default_values.inp 78 1e-05 17.474
G0W0_H2O_PBE_GAPW.inp 78 1e-05 16.699
G0W0_H2O_PBE0.inp 78 1e-05 16.717
G0W0_H2O_PBE0_30_pts.inp 78 7e-05 15.607
scGW0_H2O_PBE_default_values.inp 78 1e-04 17.188
evGW_H2O_PBE_default_values.inp 78 1e-04 17.474
G0W0_H2O_PBE_GAPW.inp 78 1e-04 16.699
G0W0_H2O_PBE0.inp 78 1e-04 16.717
G0W0_H2O_PBE0_30_pts.inp 78 1e-04 15.607
scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp 11 1e-08 -17.108489005370274
scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp 11 1e-08 -13.191093644224157
G0W0_H2O_PBE_periodic.inp 78 1e-05 16.475
G0W0_OH_PBE.inp 79 1e-05 11.797
G0W0_OH_PBE_svd.inp 79 1e-05 11.797
G0W0_OH_PBE_ADMM.inp 79 1e-05 11.490
G0W0_H2O_PBE_periodic.inp 78 1e-04 16.475
G0W0_OH_PBE.inp 79 1e-04 11.797
G0W0_OH_PBE_svd.inp 79 1e-04 11.797
G0W0_OH_PBE_ADMM.inp 79 1e-04 11.490
#EOF

16
tests/QS/regtest-gw-kpoints/TEST_FILES
View file

@ -1,9 +1,9 @@
G0W0_kpoints_in_self_energy.inp 98 1e-05 12.866
G0W0_kpoints_in_self_energy_at_HSE06.inp 98 1e-05 13.376
G0W0_kpoints_in_self_energy_RI_overlap.inp 98 1e-05 12.562
G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp 98 1e-05 15.536
G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp 98 1e-05 15.612
G0W0_kpoints_in_self_energy_gap_printing.inp 98 1e-05 18.721
G0W0_kpoints_in_self_energy_open_shell.inp 101 1e-05 14.060
G0W0_kpoints_in_self_energy_open_shell.inp 102 1e-05 27.637
G0W0_kpoints_in_self_energy.inp 98 1e-04 12.866
G0W0_kpoints_in_self_energy_at_HSE06.inp 98 1e-04 13.376
G0W0_kpoints_in_self_energy_RI_overlap.inp 98 1e-04 12.562
G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp 98 1e-04 15.536
G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp 98 1e-04 15.612
G0W0_kpoints_in_self_energy_gap_printing.inp 98 1e-04 18.721
G0W0_kpoints_in_self_energy_open_shell.inp 101 1e-04 14.060
G0W0_kpoints_in_self_energy_open_shell.inp 102 1e-04 27.637
#EOF

2
tests/QS/regtest-gw/TEST_FILES
View file

@ -6,7 +6,7 @@ evGW_H2O_PBE_Fermi_level_offset.inp 11 1e-08 -
evGW_OH_PBE.inp 11 1e-08 -16.414920515710477
evGW_H2O_PBE_RI_HFX.inp 11 1e-08 -13.112474185087502
G0W0_H2O_PBE_periodic.inp 11 1e-07 -17.144843116457857
G0W0_H2O_PBE_pade.inp 78 1.0E-14 16.221
G0W0_H2O_PBE_pade.inp 78 1e-04 16.221
evGW_OH_PBE_svd.inp 11 1e-08 -16.414920515699585
evGW_H2O_PBE_RI_HFX_svd.inp 11 1e-08 -13.112474185078236
scGW0_H2O_PBE.inp 11 1e-08 -17.118441200805574