| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_ks_types.F | 194 sab_xb => 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
489 IF (PRESENT(sab_xb)) sab_xb => ks_env%sab_xb
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
716 IF (PRESENT(sab_xb)) ks_env%sab_xb => sab_xb
865 CALL release_sab(ks_env%sab_xb)
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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
358 NULLIFY (sab_xb)
403 sab_xb=sab_xb, &
801 CALL build_neighbor_lists(sab_xb, particle_set, atom2d, cell, pair_radius, &
803 CALL set_ks_env(ks_env=ks_env, sab_xb=sab_xb)
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| H A D | xtb_matrices.F | 170 POINTER :: sab_orb, sab_xb local
423 CALL get_qs_env(qs_env=qs_env, sab_xb=sab_xb)
840 CALL xb_interaction(exb, neighbor_atoms, atom_of_kind, kind_of, sab_xb, kx, kx2, rcab, &
1226 SUBROUTINE xb_interaction(exb, neighbor_atoms, atom_of_kind, kind_of, sab_xb, kx, kx2, rcab, & argument
1233 POINTER :: sab_xb local
1257 CALL neighbor_list_iterator_create(nl_iterator, sab_xb)
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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
812 sab_xb=sab_xb, &
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_ks_types.F | 194 sab_xb => 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
489 IF (PRESENT(sab_xb)) sab_xb => ks_env%sab_xb
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
716 IF (PRESENT(sab_xb)) ks_env%sab_xb => sab_xb
865 CALL release_neighbor_list_sets(ks_env%sab_xb)
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| H A D | xtb_matrices.F | 170 POINTER :: sab_orb, sab_xb local
424 CALL get_qs_env(qs_env=qs_env, sab_xb=sab_xb)
841 CALL xb_interaction(exb, neighbor_atoms, atom_of_kind, kind_of, sab_xb, kx, kx2, rcab, &
1237 SUBROUTINE xb_interaction(exb, neighbor_atoms, atom_of_kind, kind_of, sab_xb, kx, kx2, rcab, & argument
1244 POINTER :: sab_xb local
1268 CALL neighbor_list_iterator_create(nl_iterator, sab_xb)
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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
357 NULLIFY (sab_xb)
402 sab_xb=sab_xb, &
800 CALL build_neighbor_lists(sab_xb, particle_set, atom2d, cell, pair_radius, &
802 CALL set_ks_env(ks_env=ks_env, sab_xb=sab_xb)
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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
832 sab_xb=sab_xb, &
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