| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_ks_types.F | 189 sab_se => Null(), & component
361 sab_se, sab_tbe, sab_core, sab_xb, sab_vdw, sab_scp, sab_almo, sab_kp, & argument
389 sap_oce, sab_lrc, sab_se, sab_tbe, sab_core, sab_xb, sab_vdw, sab_scp, sab_almo, sab_kp local
485 IF (PRESENT(sab_se)) sab_se => ks_env%sab_se
616 sab_se, sab_tbe, sab_core, sab_xb, sab_vdw, sab_scp, sab_almo, sab_kp, & argument
639 sap_oce, sab_lrc, sab_se, sab_tbe, sab_core, sab_xb, sab_vdw, sab_scp, sab_almo, sab_kp local
712 IF (PRESENT(sab_se)) ks_env%sab_se => sab_se
860 CALL release_sab(ks_env%sab_se)
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| H A D | se_core_core.F | 103 POINTER :: sab_se local
152 CALL get_qs_env(qs_env=qs_env, sab_se=sab_se, atomic_kind_set=atomic_kind_set, &
174 CALL neighbor_list_iterator_create(nl_iterator, sab_se)
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| H A D | qs_neighbor_lists.F | 328 sab_lrc, sab_orb, sab_scp, sab_se, sab_tbe, sab_vdw, sab_xb, sac_ae, sac_lri, sac_ppl, & local
354 NULLIFY (sab_se)
399 sab_se=sab_se, &
722 CALL build_neighbor_lists(sab_se, particle_set, atom2d, cell, pair_radius, mic=mic, &
725 CALL build_neighbor_lists(sab_se, particle_set, atom2d, cell, pair_radius, &
728 CALL set_ks_env(ks_env=ks_env, sab_se=sab_se)
729 CALL write_neighbor_lists(sab_se, particle_set, cell, para_env, neighbor_list_section, &
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| H A D | qs_environment_types.F | 495 … sab_se, sab_tbe, sab_core, sab_xb, sab_almo, sab_kp, particle_set, energy, force, & argument
535 sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_tbe, sab_core, sab_xb, & local
808 sab_se=sab_se, &
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| H A D | se_fock_matrix_coulomb.F | 155 POINTER :: sab_se local
172 … para_env=para_env, sab_se=sab_se, atomic_kind_set=atomic_kind_set, atprop=atprop, &
231 CALL neighbor_list_iterator_create(nl_iterator, sab_se)
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_ks_types.F | 189 sab_se => Null(), & component
361 sab_se, sab_tbe, sab_core, sab_xb, sab_vdw, sab_scp, sab_almo, sab_kp, & argument
389 sap_oce, sab_lrc, sab_se, sab_tbe, sab_core, sab_xb, sab_vdw, sab_scp, sab_almo, sab_kp local
485 IF (PRESENT(sab_se)) sab_se => ks_env%sab_se
616 sab_se, sab_tbe, sab_core, sab_xb, sab_vdw, sab_scp, sab_almo, sab_kp, & argument
639 sap_oce, sab_lrc, sab_se, sab_tbe, sab_core, sab_xb, sab_vdw, sab_scp, sab_almo, sab_kp local
712 IF (PRESENT(sab_se)) ks_env%sab_se => sab_se
860 CALL release_neighbor_list_sets(ks_env%sab_se)
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| H A D | se_core_core.F | 103 POINTER :: sab_se local
152 CALL get_qs_env(qs_env=qs_env, sab_se=sab_se, atomic_kind_set=atomic_kind_set, &
174 CALL neighbor_list_iterator_create(nl_iterator, sab_se)
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| H A D | qs_neighbor_lists.F | 327 sab_lrc, sab_orb, sab_scp, sab_se, sab_tbe, sab_vdw, sab_xb, sac_ae, sac_lri, sac_ppl, & local
353 NULLIFY (sab_se)
398 sab_se=sab_se, &
721 CALL build_neighbor_lists(sab_se, particle_set, atom2d, cell, pair_radius, mic=mic, &
724 CALL build_neighbor_lists(sab_se, particle_set, atom2d, cell, pair_radius, &
727 CALL set_ks_env(ks_env=ks_env, sab_se=sab_se)
728 CALL write_neighbor_lists(sab_se, particle_set, cell, para_env, neighbor_list_section, &
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| H A D | qs_environment_types.F | 507 … sab_se, sab_tbe, sab_core, sab_xb, sab_almo, sab_kp, particle_set, energy, force, & argument
547 sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_tbe, sab_core, sab_xb, & local
828 sab_se=sab_se, &
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| H A D | se_fock_matrix_coulomb.F | 155 POINTER :: sab_se local
172 … para_env=para_env, sab_se=sab_se, atomic_kind_set=atomic_kind_set, atprop=atprop, &
231 CALL neighbor_list_iterator_create(nl_iterator, sab_se)
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