/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_dispersion_types.F | 55 … DIMENSION(:), POINTER :: sab_vdw, sab_cn ! neighborlists for pair interactions component 166 IF (ASSOCIATED(dispersion_env%sab_vdw)) THEN 167 DO iab = 1, SIZE(dispersion_env%sab_vdw) 168 CALL deallocate_neighbor_list_set(dispersion_env%sab_vdw(iab)%neighbor_list_set) 170 DEALLOCATE (dispersion_env%sab_vdw)
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H A D | qs_dftb_dispersion.F | 127 POINTER :: sab_vdw local 140 NULLIFY (atomic_kind_set, sab_vdw, atprop) 184 CALL get_qs_env(qs_env=qs_env, sab_vdw=sab_vdw) 185 CALL neighbor_list_iterator_create(nl_iterator, sab_vdw)
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H A D | qs_ks_types.F | 190 sab_vdw => 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 478 IF (PRESENT(sab_vdw)) sab_vdw => ks_env%sab_vdw 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 704 IF (PRESENT(sab_vdw)) ks_env%sab_vdw => sab_vdw 861 CALL release_sab(ks_env%sab_vdw)
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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 360 NULLIFY (sab_vdw) 396 sab_vdw=sab_vdw, & 766 CALL build_neighbor_lists(sab_vdw, particle_set, atom2d, cell, pair_radius, & 768 CALL set_ks_env(ks_env=ks_env, sab_vdw=sab_vdw) 808 sab_vdw => dispersion_env%sab_vdw 814 CALL build_neighbor_lists(sab_vdw, particle_set, atom2d, cell, pair_radius, & 816 dispersion_env%sab_vdw => sab_vdw
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H A D | qs_environment_types.F | 494 …sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_l… argument 535 sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_tbe, sab_core, sab_xb, & local 802 sab_vdw=sab_vdw, &
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H A D | qs_dispersion_utils.F | 82 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
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H A D | qs_dispersion_pairpot.F | 895 POINTER :: sab_vdw local 912 NULLIFY (atomic_kind_set, qs_kind_set, sab_vdw) 1166 sab_vdw => dispersion_env%sab_vdw 1173 CALL neighbor_list_iterator_create(nl_iterator, sab_vdw, nthread=num_pe)
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H A D | qs_environment.F | 1091 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn) 1122 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn) 1150 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_dftb_dispersion.F | 127 POINTER :: sab_vdw local 140 NULLIFY (atomic_kind_set, sab_vdw, atprop) 184 CALL get_qs_env(qs_env=qs_env, sab_vdw=sab_vdw) 185 CALL neighbor_list_iterator_create(nl_iterator, sab_vdw)
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H A D | qs_ks_types.F | 190 sab_vdw => 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 478 IF (PRESENT(sab_vdw)) sab_vdw => ks_env%sab_vdw 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 704 IF (PRESENT(sab_vdw)) ks_env%sab_vdw => sab_vdw 861 CALL release_neighbor_list_sets(ks_env%sab_vdw)
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H A D | qs_dispersion_types.F | 55 … DIMENSION(:), POINTER :: sab_vdw, sab_cn ! neighborlists for pair interactions component 166 CALL release_neighbor_list_sets(dispersion_env%sab_vdw)
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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 359 NULLIFY (sab_vdw) 395 sab_vdw=sab_vdw, & 765 CALL build_neighbor_lists(sab_vdw, particle_set, atom2d, cell, pair_radius, & 767 CALL set_ks_env(ks_env=ks_env, sab_vdw=sab_vdw) 807 sab_vdw => dispersion_env%sab_vdw 813 CALL build_neighbor_lists(sab_vdw, particle_set, atom2d, cell, pair_radius, & 815 dispersion_env%sab_vdw => sab_vdw
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H A D | qs_environment_types.F | 506 …sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_l… argument 547 sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_tbe, sab_core, sab_xb, & local 822 sab_vdw=sab_vdw, &
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H A D | qs_dispersion_utils.F | 82 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
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H A D | qs_dispersion_pairpot.F | 1229 POINTER :: sab_vdw local 1246 NULLIFY (atomic_kind_set, qs_kind_set, sab_vdw) 1500 sab_vdw => dispersion_env%sab_vdw 1507 CALL neighbor_list_iterator_create(nl_iterator, sab_vdw, nthread=num_pe)
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H A D | qs_environment.F | 1172 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn) 1203 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn) 1231 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
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