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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_scf_loop_utils.F134 LOGICAL :: has_unit_metric, skip_diag_sub local
151 has_unit_metric=has_unit_metric)
207 has_unit_metric)
232 has_unit_metric)
272 matrix_s, energy_only=energy_only, has_unit_metric=has_unit_metric)
306 LOGICAL :: has_unit_metric local
343 CALL get_qs_env(qs_env=qs_env, has_unit_metric=has_unit_metric)
344 CPASSERT(has_unit_metric)
390 matrix_s, energy_only, has_unit_metric) argument
401 LOGICAL, INTENT(IN) :: has_unit_metric local
[all …]
H A Dqs_energy_matrix_w.F69 LOGICAL :: do_kpoints, has_unit_metric local
88 CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)
90 IF (calc_forces .AND. .NOT. has_unit_metric) THEN
H A Dqs_initial_guess.F210 has_unit_metric=has_unit_metric, &
397 IF (has_unit_metric) THEN
463 IF (has_unit_metric) THEN
501 IF (has_unit_metric) THEN
570 IF (has_unit_metric) THEN
650 IF (has_unit_metric) THEN
660 IF (has_unit_metric) THEN
939 IF (has_unit_metric) THEN
1023 IF (has_unit_metric) THEN
1032 IF (has_unit_metric) THEN
[all …]
H A Dpreconditioner.F291 energy_gap, nspins, has_unit_metric, & argument
301 LOGICAL, INTENT(IN), OPTIONAL :: has_unit_metric, convert_to_dbcsr local
321 IF (PRESENT(has_unit_metric)) my_has_unit_metric = has_unit_metric
H A Dqs_basis_gradient.F90 LOGICAL :: floating, has_unit_metric local
140 CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)
141 IF (.NOT. has_unit_metric) THEN
H A Dqs_energy_init.F94 LOGICAL :: has_unit_metric, molecule_only local
114 CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)
115 IF (calc_forces .AND. .NOT. has_unit_metric) THEN
H A Dqs_wf_history_methods.F308 has_unit_metric) argument
312 LOGICAL, INTENT(IN) :: has_unit_metric local
358 IF (.NOT. has_unit_metric) wf_history%store_overlap = .TRUE.
363 IF (.NOT. has_unit_metric) wf_history%store_overlap = .TRUE.
370 IF (.NOT. has_unit_metric) wf_history%store_overlap = .TRUE.
1040 LOGICAL :: has_unit_metric, & local
1072 CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)
1078 IF (has_unit_metric) THEN
1139 has_unit_metric=qs_env%has_unit_metric)
H A Dqs_energy_utils.F93 LOGICAL :: do_kpoints, has_unit_metric local
112 CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)
114 IF (calc_forces .AND. .NOT. has_unit_metric) THEN
H A Dreplica_methods.F298 LOGICAL :: do_kpoints, has_unit_metric local
329 CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric, &
335 has_unit_metric=has_unit_metric)
H A Dqs_environment_types.F228 LOGICAL :: has_unit_metric component
522 … rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, & argument
611 LOGICAL, OPTIONAL :: do_kpoints, has_unit_metric, & local
707 IF (PRESENT(has_unit_metric)) has_unit_metric = qs_env%has_unit_metric
962 qs_env%has_unit_metric = .FALSE.
1075 … rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, & argument
1116 LOGICAL, OPTIONAL :: has_unit_metric, requires_mo_derivs local
1192 IF (PRESENT(has_unit_metric)) qs_env%has_unit_metric = has_unit_metric
H A Ddm_ls_scf_create.F114 has_unit_metric=ls_scf_env%has_unit_metric, &
362 WRITE (unit_nr, '(T2,A,T61,L20)') "has unit metric:", ls_scf_env%has_unit_metric
H A Ddm_ls_scf_qs.F493 LOGICAL :: has_unit_metric local
525 has_unit_metric=has_unit_metric, &
537 CALL calculate_mopac_dm(rho_ao, matrix_s(1)%matrix, has_unit_metric, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_scf_loop_utils.F134 LOGICAL :: has_unit_metric, skip_diag_sub local
151 has_unit_metric=has_unit_metric)
173 has_unit_metric)
198 has_unit_metric)
238 matrix_s, energy_only=energy_only, has_unit_metric=has_unit_metric)
272 LOGICAL :: has_unit_metric local
309 CALL get_qs_env(qs_env=qs_env, has_unit_metric=has_unit_metric)
310 CPASSERT(has_unit_metric)
356 matrix_s, energy_only, has_unit_metric) argument
367 LOGICAL, INTENT(IN) :: has_unit_metric local
[all …]
H A Dqs_energy_matrix_w.F69 LOGICAL :: do_kpoints, has_unit_metric local
88 CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)
90 IF (calc_forces .AND. .NOT. has_unit_metric) THEN
H A Dqs_initial_guess.F201 has_unit_metric=has_unit_metric, &
356 IF (has_unit_metric) THEN
412 IF (has_unit_metric) THEN
450 IF (has_unit_metric) THEN
519 IF (has_unit_metric) THEN
601 IF (has_unit_metric) THEN
611 IF (has_unit_metric) THEN
851 IF (has_unit_metric) THEN
937 IF (has_unit_metric) THEN
946 IF (has_unit_metric) THEN
[all …]
H A Dpreconditioner.F291 energy_gap, nspins, has_unit_metric, & argument
301 LOGICAL, INTENT(IN), OPTIONAL :: has_unit_metric, convert_to_dbcsr local
321 IF (PRESENT(has_unit_metric)) my_has_unit_metric = has_unit_metric
H A Dqs_basis_gradient.F90 LOGICAL :: floating, has_unit_metric local
140 CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)
141 IF (.NOT. has_unit_metric) THEN
H A Dqs_energy_init.F94 LOGICAL :: has_unit_metric, molecule_only local
114 CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)
115 IF (calc_forces .AND. .NOT. has_unit_metric) THEN
H A Dqs_wf_history_methods.F308 has_unit_metric) argument
312 LOGICAL, INTENT(IN) :: has_unit_metric local
358 IF (.NOT. has_unit_metric) wf_history%store_overlap = .TRUE.
363 IF (.NOT. has_unit_metric) wf_history%store_overlap = .TRUE.
370 IF (.NOT. has_unit_metric) wf_history%store_overlap = .TRUE.
1040 LOGICAL :: has_unit_metric, & local
1072 CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)
1078 IF (has_unit_metric) THEN
1139 has_unit_metric=qs_env%has_unit_metric)
H A Dqs_energy_utils.F93 LOGICAL :: do_kpoints, has_unit_metric local
112 CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)
114 IF (calc_forces .AND. .NOT. has_unit_metric) THEN
H A Dreplica_methods.F298 LOGICAL :: do_kpoints, has_unit_metric local
329 CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric, &
335 has_unit_metric=has_unit_metric)
H A Dqs_environment_types.F225 LOGICAL :: has_unit_metric component
510 … rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, & argument
598 LOGICAL, OPTIONAL :: do_kpoints, has_unit_metric, & local
690 IF (PRESENT(has_unit_metric)) has_unit_metric = qs_env%has_unit_metric
940 qs_env%has_unit_metric = .FALSE.
1045 … rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, & argument
1085 LOGICAL, OPTIONAL :: has_unit_metric, requires_mo_derivs local
1153 IF (PRESENT(has_unit_metric)) qs_env%has_unit_metric = has_unit_metric
H A Ddm_ls_scf_create.F113 has_unit_metric=ls_scf_env%has_unit_metric, &
350 WRITE (unit_nr, '(T2,A,T61,L20)') "has unit metric:", ls_scf_env%has_unit_metric
H A Ddm_ls_scf_qs.F493 LOGICAL :: has_unit_metric local
525 has_unit_metric=has_unit_metric, &
537 CALL calculate_mopac_dm(rho_ao, matrix_s(1)%matrix, has_unit_metric, &
H A Dqs_environment.F495 do_kpoints, e1terms, has_unit_metric, & local
896 has_unit_metric = .FALSE.
898 IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .TRUE.
901 IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .TRUE.
903 CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
910 has_unit_metric=has_unit_metric)

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