| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_tddfpt2_subgroups.F | 125 DIMENSION(:), POINTER :: sab_aux_fit, sab_orb component
262 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit)
281 …CALL tddfpt_build_tasklist(task_list=sub_env%task_list_aux_fit, sab=sub_env%sab_aux_fit, basis_typ…
294 …CALL get_qs_env(qs_env, sab_aux_fit=sub_env%sab_aux_fit, task_list_aux_fit=sub_env%task_list_aux_f…
323 IF (ASSOCIATED(sub_env%sab_aux_fit)) THEN
324 DO i = SIZE(sub_env%sab_aux_fit), 1, -1
325 CALL deallocate_neighbor_list_set(sub_env%sab_aux_fit(i)%neighbor_list_set)
327 DEALLOCATE (sub_env%sab_aux_fit)
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| H A D | qs_ks_types.F | 196 sab_aux_fit => Null(), & component
359 sab_orb, sab_aux_fit, sab_aux_fit_asymm, & argument
387 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_aux_fit, & local
474 IF (PRESENT(sab_aux_fit)) sab_aux_fit => ks_env%sab_aux_fit
614 sab_orb, sab_aux_fit, sab_aux_fit_asymm, & argument
637 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_aux_fit, & local
701 IF (PRESENT(sab_aux_fit)) ks_env%sab_aux_fit => sab_aux_fit
867 CALL release_sab(ks_env%sab_aux_fit)
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| H A D | optbas_fenv_manipulation.F | 319 POINTER :: sab_aux_fit, sab_aux_fit_vs_orb, sab_orb local
335 sab_aux_fit=sab_aux_fit, &
341 sab_nl=sab_aux_fit)
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| H A D | qs_core_hamiltonian.F | 178 POINTER :: sab_aux_fit, sab_aux_fit_vs_orb, & local
324 sab_aux_fit, sab_aux_fit_vs_orb)
326 sab_aux_fit=sab_aux_fit)
331 sab_nl=sab_aux_fit)
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| H A D | qs_ks_methods.F | 1451 POINTER :: sab_aux_fit, sab_orb local
1454 … NULLIFY (dft_control, ks_env, matrix_s_kp, matrix_s_aux_fit, sab_orb, sab_aux_fit, matrixkp_ks)
1461 sab_aux_fit=sab_aux_fit, &
1506 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit(ispin)%matrix, sab_aux_fit)
1520 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_dft(ispin)%matrix, sab_aux_fit)
1534 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_hfx(ispin)%matrix, sab_aux_fit)
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| H A D | qs_neighbor_lists.F | 327 sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, sab_cn, sab_core, sab_gcp, sab_kp, & local
362 NULLIFY (sab_aux_fit)
390 sab_aux_fit=sab_aux_fit, &
607 CALL build_neighbor_lists(sab_aux_fit, particle_set, atom2d, cell, pair_radius, &
617 CALL set_ks_env(ks_env=ks_env, sab_aux_fit=sab_aux_fit)
621 … CALL write_neighbor_lists(sab_aux_fit, particle_set, cell, para_env, neighbor_list_section, &
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| H A D | qs_update_s_mstruct.F | 209 CALL get_ks_env(ks_env, sab_aux_fit=sab_orb)
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| H A D | qs_environment_types.F | 493 … dft_control, mos, mos_aux_fit, sab_orb, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, & argument
531 … OPTIONAL, POINTER :: sab_orb, sab_aux_fit, sab_aux_fit_asymm, & local
797 sab_aux_fit=sab_aux_fit, &
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| H A D | admm_methods.F | 1705 POINTER :: sab_aux_fit, sab_aux_fit_asymm, & local
1715 rho, rho_aux_fit, energy, sab_aux_fit, sab_aux_fit_asymm, &
1730 sab_aux_fit=sab_aux_fit, &
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| H A D | qs_rho_methods.F | 143 CALL get_qs_env(qs_env, matrix_s_aux_fit=matrix_s, sab_aux_fit=sab_orb)
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| H A D | qs_tddfpt2_methods.F | 812 dbcsr_dist=sub_env%dbcsr_dist, sab=sub_env%sab_aux_fit)
841 CALL get_qs_env(qs_env, dbcsr_dist=dbcsr_dist, sab_aux_fit=sab_hfx)
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_ks_types.F | 196 sab_aux_fit => Null(), & component
359 sab_orb, sab_aux_fit, sab_aux_fit_asymm, & argument
387 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_aux_fit, & local
474 IF (PRESENT(sab_aux_fit)) sab_aux_fit => ks_env%sab_aux_fit
614 sab_orb, sab_aux_fit, sab_aux_fit_asymm, & argument
637 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_aux_fit, & local
701 IF (PRESENT(sab_aux_fit)) ks_env%sab_aux_fit => sab_aux_fit
867 CALL release_neighbor_list_sets(ks_env%sab_aux_fit)
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| H A D | qs_tddfpt2_subgroups.F | 127 DIMENSION(:), POINTER :: sab_aux_fit, sab_orb component
268 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit)
288 … CALL tddfpt_build_tasklist(task_list=sub_env%task_list_aux_fit, sab=sub_env%sab_aux_fit, &
304 …CALL get_qs_env(qs_env, sab_aux_fit=sub_env%sab_aux_fit, task_list_aux_fit=sub_env%task_list_aux_f…
310 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit)
356 CALL release_neighbor_list_sets(sub_env%sab_aux_fit)
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| H A D | admm_methods.F | 154 POINTER :: sab_aux_fit local
253 CALL get_qs_env(qs_env, sab_aux_fit=sab_aux_fit)
296 POINTER :: sab_aux_fit local
300 NULLIFY (sab_aux_fit, admm_env, dft_control)
305 matrix_ks_aux_fit_dft=matrix_ks_aux_fit_dft, sab_aux_fit=sab_aux_fit, &
314 sab_external=sab_aux_fit)
373 CALL get_ks_env(ks_env, sab_aux_fit=sab_aux_fit)
381 sab_orb_external=sab_aux_fit)
1662 POINTER :: sab_aux_fit local
1744 sab_aux_fit=sab_aux_fit)
[all …]
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| H A D | optbas_fenv_manipulation.F | 319 POINTER :: sab_aux_fit, sab_aux_fit_vs_orb, sab_orb local
335 sab_aux_fit=sab_aux_fit, &
341 sab_nl=sab_aux_fit)
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| H A D | qs_core_hamiltonian.F | 178 POINTER :: sab_aux_fit, sab_aux_fit_vs_orb, & local
322 sab_aux_fit, sab_aux_fit_vs_orb)
324 sab_aux_fit=sab_aux_fit)
329 sab_nl=sab_aux_fit)
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| H A D | qs_ks_methods.F | 1471 POINTER :: sab_aux_fit, sab_orb local
1474 … NULLIFY (dft_control, ks_env, matrix_s_kp, matrix_s_aux_fit, sab_orb, sab_aux_fit, matrixkp_ks)
1481 sab_aux_fit=sab_aux_fit, &
1526 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit(ispin)%matrix, sab_aux_fit)
1540 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_dft(ispin)%matrix, sab_aux_fit)
1554 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_hfx(ispin)%matrix, sab_aux_fit)
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| H A D | qs_neighbor_lists.F | 326 sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, sab_cn, sab_core, sab_gcp, sab_kp, & local
361 NULLIFY (sab_aux_fit)
389 sab_aux_fit=sab_aux_fit, &
606 CALL build_neighbor_lists(sab_aux_fit, particle_set, atom2d, cell, pair_radius, &
616 CALL set_ks_env(ks_env=ks_env, sab_aux_fit=sab_aux_fit)
620 … CALL write_neighbor_lists(sab_aux_fit, particle_set, cell, para_env, neighbor_list_section, &
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| H A D | qs_update_s_mstruct.F | 209 CALL get_ks_env(ks_env, sab_aux_fit=sab_orb)
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| H A D | qs_environment_types.F | 505 … dft_control, mos, mos_aux_fit, sab_orb, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, & argument
543 … OPTIONAL, POINTER :: sab_orb, sab_aux_fit, sab_aux_fit_asymm, & local
817 sab_aux_fit=sab_aux_fit, &
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| H A D | qs_tddfpt2_types.F | 407 dbcsr_dist=sub_env%dbcsr_dist, sab=sub_env%sab_aux_fit)
436 CALL get_qs_env(qs_env, dbcsr_dist=dbcsr_dist, sab_aux_fit=sab_hfx)
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| H A D | qs_rho_methods.F | 146 CALL get_qs_env(qs_env, matrix_s_aux_fit=matrix_s, sab_aux_fit=sab_orb)
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/ |
| H A D | rt_hfx_utils.F | 85 sab_aux_fit=sab_aux, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/emd/ |
| H A D | rt_hfx_utils.F | 85 sab_aux_fit=sab_aux, &
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