| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_linres_issc_utils.F | 115 … TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: dso_psi0, efg_psi0, psi1_dso, psi1_efg, & local
162 dso_psi0=dso_psi0, &
381 CALL cp_fm_to_fm(dso_psi0(ispin, idir)%matrix, h1_psi0(ispin)%matrix)
908 issc_env%dso_psi0(nspins, 3), issc_env%psi1_dso(nspins, 3), &
927 issc_env%dso_psi0(ispin, idir)%matrix)
931 CALL cp_fm_create(issc_env%dso_psi0(ispin, idir)%matrix, tmp_fm_struct)
1083 IF (ASSOCIATED(issc_env%dso_psi0)) THEN
1084 DO idir = 1, SIZE(issc_env%dso_psi0, 2)
1085 DO ispin = 1, SIZE(issc_env%dso_psi0, 1)
1086 CALL cp_fm_release(issc_env%dso_psi0(ispin, idir)%matrix)
[all …]
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| H A D | qs_linres_types.F | 140 …e), DIMENSION(:, :), POINTER :: psi1_efg, psi1_pso, efg_psi0, pso_psi0, dso_psi0, psi1_dso !last t… component
392 NULLIFY (issc_env%dso_psi0)
606 …, interpolate_issc, psi1_efg, psi1_pso, psi1_dso, psi1_fc, efg_psi0, pso_psi0, dso_psi0, fc_psi0, & argument
623 POINTER :: efg_psi0, pso_psi0, dso_psi0 local
645 IF (PRESENT(dso_psi0)) dso_psi0 => issc_env%dso_psi0
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| H A D | qs_linres_op.F | 451 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: dso_psi0, efg_psi0, pso_psi0 local
494 dso_psi0=dso_psi0, &
616 dso_psi0(ispin, idir)%matrix, ncol=nmo, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_linres_issc_utils.F | 115 … TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: dso_psi0, efg_psi0, psi1_dso, psi1_efg, & local
162 dso_psi0=dso_psi0, &
381 CALL cp_fm_to_fm(dso_psi0(ispin, idir)%matrix, h1_psi0(ispin)%matrix)
908 issc_env%dso_psi0(nspins, 3), issc_env%psi1_dso(nspins, 3), &
927 issc_env%dso_psi0(ispin, idir)%matrix)
931 CALL cp_fm_create(issc_env%dso_psi0(ispin, idir)%matrix, tmp_fm_struct)
1083 IF (ASSOCIATED(issc_env%dso_psi0)) THEN
1084 DO idir = 1, SIZE(issc_env%dso_psi0, 2)
1085 DO ispin = 1, SIZE(issc_env%dso_psi0, 1)
1086 CALL cp_fm_release(issc_env%dso_psi0(ispin, idir)%matrix)
[all …]
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| H A D | qs_linres_types.F | 140 …e), DIMENSION(:, :), POINTER :: psi1_efg, psi1_pso, efg_psi0, pso_psi0, dso_psi0, psi1_dso !last t… component
392 NULLIFY (issc_env%dso_psi0)
606 …, interpolate_issc, psi1_efg, psi1_pso, psi1_dso, psi1_fc, efg_psi0, pso_psi0, dso_psi0, fc_psi0, & argument
623 POINTER :: efg_psi0, pso_psi0, dso_psi0 local
645 IF (PRESENT(dso_psi0)) dso_psi0 => issc_env%dso_psi0
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| H A D | qs_linres_op.F | 451 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: dso_psi0, efg_psi0, pso_psi0 local
494 dso_psi0=dso_psi0, &
616 dso_psi0(ispin, idir)%matrix, ncol=nmo, &
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