/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_scf_loop_utils.F | 134 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 …]
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H A D | qs_energy_matrix_w.F | 69 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
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H A D | qs_initial_guess.F | 210 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 …]
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H A D | preconditioner.F | 291 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
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H A D | qs_basis_gradient.F | 90 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
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H A D | qs_energy_init.F | 94 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
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H A D | qs_wf_history_methods.F | 308 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)
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H A D | qs_energy_utils.F | 93 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
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H A D | replica_methods.F | 298 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)
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H A D | qs_environment_types.F | 228 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
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H A D | dm_ls_scf_create.F | 114 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
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H A D | dm_ls_scf_qs.F | 493 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, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_scf_loop_utils.F | 134 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 …]
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H A D | qs_energy_matrix_w.F | 69 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
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H A D | qs_initial_guess.F | 201 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 …]
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H A D | preconditioner.F | 291 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
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H A D | qs_basis_gradient.F | 90 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
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H A D | qs_energy_init.F | 94 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
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H A D | qs_wf_history_methods.F | 308 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)
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H A D | qs_energy_utils.F | 93 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
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H A D | replica_methods.F | 298 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)
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H A D | qs_environment_types.F | 225 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
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H A D | dm_ls_scf_create.F | 113 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
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H A D | dm_ls_scf_qs.F | 493 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, &
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H A D | qs_environment.F | 495 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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