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Searched refs:sab_vdw (Results 1 – 16 of 16) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_dispersion_types.F55 … 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)
H A Dqs_dftb_dispersion.F127 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)
H A Dqs_ks_types.F190 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)
H A Dqs_neighbor_lists.F328 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
H A Dqs_environment_types.F494 …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, &
H A Dqs_dispersion_utils.F82 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
H A Dqs_dispersion_pairpot.F895 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)
H A Dqs_environment.F1091 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)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_dftb_dispersion.F127 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)
H A Dqs_ks_types.F190 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)
H A Dqs_dispersion_types.F55 … DIMENSION(:), POINTER :: sab_vdw, sab_cn ! neighborlists for pair interactions component
166 CALL release_neighbor_list_sets(dispersion_env%sab_vdw)
H A Dqs_neighbor_lists.F327 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
H A Dqs_environment_types.F506 …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, &
H A Dqs_dispersion_utils.F82 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
H A Dqs_dispersion_pairpot.F1229 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)
H A Dqs_environment.F1172 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)