diff --git a/src/rpa_gw.F b/src/rpa_gw.F index c05d112a2d..4300cbe67e 100644 --- a/src/rpa_gw.F +++ b/src/rpa_gw.F @@ -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 diff --git a/tests/QS/regtest-gw-cubic/TEST_FILES b/tests/QS/regtest-gw-cubic/TEST_FILES index 3e5746c93b..631f154197 100644 --- a/tests/QS/regtest-gw-cubic/TEST_FILES +++ b/tests/QS/regtest-gw-cubic/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gw-kpoints/TEST_FILES b/tests/QS/regtest-gw-kpoints/TEST_FILES index 0ca4cdcfe3..db020cfd78 100644 --- a/tests/QS/regtest-gw-kpoints/TEST_FILES +++ b/tests/QS/regtest-gw-kpoints/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gw/TEST_FILES b/tests/QS/regtest-gw/TEST_FILES index 488c355952..ee590cd117 100644 --- a/tests/QS/regtest-gw/TEST_FILES +++ b/tests/QS/regtest-gw/TEST_FILES @@ -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