| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_rho_types.F | 84 soft_valid = .FALSE. component
260 rho_r_sccs, soft_valid) argument
273 LOGICAL, INTENT(out), OPTIONAL :: soft_valid local
296 IF (PRESENT(soft_valid)) soft_valid = rho_struct%soft_valid
332 rho_r_sccs, soft_valid) argument
345 LOGICAL, INTENT(in), OPTIONAL :: soft_valid local
368 IF (PRESENT(soft_valid)) rho_struct%soft_valid = soft_valid
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| H A D | qs_update_s_mstruct.F | 163 … LOGICAL :: skip_load_balance_distributed, soft_valid local
186 reorder_rs_grid_ranks=.TRUE., soft_valid=.FALSE., &
197 reorder_rs_grid_ranks=.TRUE., soft_valid=.TRUE., &
211 … reorder_rs_grid_ranks=.FALSE., soft_valid=.FALSE., basis_type="AUX_FIT", &
217 soft_valid = (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc)
235 reorder_rs_grid_ranks=.FALSE., soft_valid=soft_valid, &
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| H A D | qs_rho_methods.F | 434 ks_env=ks_env, soft_valid=gapw, &
450 qs_env=qs_env, soft_valid=gapw)
464 ks_env=ks_env, soft_valid=gapw, &
509 ks_env=ks_env, soft_valid=gapw_xc)
519 qs_env=qs_env, soft_valid=gapw_xc)
531 ks_env=ks_env, soft_valid=gapw_xc, &
612 soft_valid=soft_valid_in, &
720 soft_valid=soft_valid_in, &
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| H A D | qs_elf_methods.F | 127 ks_env=ks_env, soft_valid=.FALSE., &
162 ks_env=ks_env, soft_valid=.FALSE., &
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| H A D | qs_local_properties.F | 171 ks_env=ks_env, soft_valid=(gapw .OR. gapw_xc))
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| H A D | qs_collocate_density.F | 1420 ks_env, soft_valid, compute_tau, compute_grad, & argument
1429 LOGICAL, INTENT(IN), OPTIONAL :: soft_valid, compute_tau, compute_grad local
1489 IF (PRESENT(soft_valid)) my_soft = soft_valid
1979 soft_valid, basis_type) argument
1986 LOGICAL, INTENT(IN), OPTIONAL :: soft_valid local
2043 IF (PRESENT(soft_valid)) my_soft = soft_valid
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| H A D | task_list_methods.F | 112 soft_valid, basis_type, pw_env_external, sab_orb_external) argument
118 LOGICAL, INTENT(IN), OPTIONAL :: soft_valid local
166 IF (PRESENT(soft_valid)) my_soft = soft_valid
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| H A D | rtp_admm_methods.F | 141 ks_env=ks_env, soft_valid=.FALSE., &
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| H A D | admm_dm_methods.F | 270 soft_valid=.FALSE., &
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| H A D | mp2_eri_gpw.F | 434 reorder_rs_grid_ranks=.TRUE., soft_valid=.FALSE., &
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| H A D | qs_tddfpt2_subgroups.F | 614 reorder_rs_grid_ranks=reorder_grid_ranks, soft_valid=.FALSE., &
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| H A D | qs_linres_current.F | 574 … current_rs, current_gs, qs_env, current_env, soft_valid, retain_rsgrid) argument
581 LOGICAL, INTENT(IN), OPTIONAL :: soft_valid, retain_rsgrid local
711 IF (PRESENT(soft_valid)) my_soft = soft_valid
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_rho_types.F | 84 soft_valid = .FALSE. component
260 rho_r_sccs, soft_valid) argument
273 LOGICAL, INTENT(out), OPTIONAL :: soft_valid local
296 IF (PRESENT(soft_valid)) soft_valid = rho_struct%soft_valid
332 rho_r_sccs, soft_valid) argument
345 LOGICAL, INTENT(in), OPTIONAL :: soft_valid local
368 IF (PRESENT(soft_valid)) rho_struct%soft_valid = soft_valid
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| H A D | qs_update_s_mstruct.F | 163 … LOGICAL :: skip_load_balance_distributed, soft_valid local
186 reorder_rs_grid_ranks=.TRUE., soft_valid=.FALSE., &
197 reorder_rs_grid_ranks=.TRUE., soft_valid=.TRUE., &
211 … reorder_rs_grid_ranks=.FALSE., soft_valid=.FALSE., basis_type="AUX_FIT", &
217 soft_valid = (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc)
235 reorder_rs_grid_ranks=.FALSE., soft_valid=soft_valid, &
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| H A D | qs_rho_methods.F | 442 ks_env=ks_env, soft_valid=gapw, &
458 qs_env=qs_env, soft_valid=gapw)
472 ks_env=ks_env, soft_valid=gapw, &
522 ks_env=ks_env, soft_valid=gapw_xc)
532 qs_env=qs_env, soft_valid=gapw_xc)
544 ks_env=ks_env, soft_valid=gapw_xc, &
625 soft_valid=soft_valid_in, &
733 soft_valid=soft_valid_in, &
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| H A D | qs_elf_methods.F | 127 ks_env=ks_env, soft_valid=.FALSE., &
162 ks_env=ks_env, soft_valid=.FALSE., &
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| H A D | qs_tddfpt2_densities.F | 156 soft_valid=.FALSE., basis_type="AUX_FIT", &
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| H A D | qs_collocate_density.F | 1409 ks_env, soft_valid, compute_tau, compute_grad, & argument
1418 LOGICAL, INTENT(IN), OPTIONAL :: soft_valid, compute_tau, compute_grad local
1479 IF (PRESENT(soft_valid)) my_soft = soft_valid
1925 soft_valid, basis_type) argument
1932 LOGICAL, INTENT(IN), OPTIONAL :: soft_valid local
1986 IF (PRESENT(soft_valid)) my_soft = soft_valid
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| H A D | qs_local_properties.F | 171 ks_env=ks_env, soft_valid=(gapw .OR. gapw_xc))
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| H A D | task_list_methods.F | 113 soft_valid, basis_type, pw_env_external, sab_orb_external) argument
119 LOGICAL, INTENT(IN), OPTIONAL :: soft_valid local
165 IF (PRESENT(soft_valid)) my_soft = soft_valid
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| H A D | rtp_admm_methods.F | 148 ks_env=ks_env, soft_valid=.FALSE., &
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| H A D | admm_dm_methods.F | 274 soft_valid=.FALSE., &
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| H A D | mp2_eri_gpw.F | 437 reorder_rs_grid_ranks=.TRUE., soft_valid=.FALSE., &
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| H A D | qs_tddfpt2_subgroups.F | 637 reorder_rs_grid_ranks=reorder_grid_ranks, soft_valid=.FALSE., &
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| H A D | qs_linres_current.F | 580 … current_rs, current_gs, qs_env, current_env, soft_valid, retain_rsgrid) argument
587 LOGICAL, INTENT(IN), OPTIONAL :: soft_valid, retain_rsgrid local
717 IF (PRESENT(soft_valid)) my_soft = soft_valid
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