/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_interactions.F | 130 gth_potential=gth_potential, & 157 ELSE IF (ASSOCIATED(gth_potential)) THEN 159 CALL get_potential(potential=gth_potential, & 192 CALL get_potential(potential=gth_potential, & 236 CALL set_potential(potential=gth_potential, & 580 all_potential=all_potential, gth_potential=gth_potential) 587 ELSE IF (ASSOCIATED(gth_potential)) THEN 827 CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential) 828 IF (ASSOCIATED(gth_potential)) THEN 876 CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential) [all …]
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H A D | qs_kind_types.F | 546 IF (PRESENT(gth_potential)) gth_potential => qs_kind%gth_potential 887 gth_potential=gth_potential, & 1177 IF (ASSOCIATED(qs_kind%gth_potential)) THEN 1343 CALL get_qs_kind(qs_kind, gth_potential=gth_potential) 2398 CALL get_qs_kind(qs_kind, name=name, gth_potential=gth_potential, basis_set=basis_set) 2401 IF (ASSOCIATED(gth_potential)) & 3002 NULLIFY (gth_potential) 3004 gth_potential=gth_potential, & 3015 IF (ASSOCIATED(gth_potential)) THEN 3218 … CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential, sgp_potential=sgp_potential) [all …]
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H A D | sap_kind_types.F | 358 … CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential, sgp_potential=sgp_potential) 359 NULLIFY (gpotential(ikind)%gth_potential) 361 IF (ASSOCIATED(gth_potential)) THEN 362 gpotential(ikind)%gth_potential => gth_potential 452 IF (ASSOCIATED(gpotential(kkind)%gth_potential)) THEN 455 alpha_ppnl => gpotential(kkind)%gth_potential%alpha_ppnl 456 cprj => gpotential(kkind)%gth_potential%cprj 457 lppnl = gpotential(kkind)%gth_potential%lppnl 458 nppnl = gpotential(kkind)%gth_potential%nppnl 459 nprj_ppnl => gpotential(kkind)%gth_potential%nprj_ppnl [all …]
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H A D | core_ppnl.F | 206 … CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential, sgp_potential=sgp_potential) 207 NULLIFY (gpotential(ikind)%gth_potential) 209 IF (ASSOCIATED(gth_potential)) THEN 210 gpotential(ikind)%gth_potential => gth_potential 299 IF (ASSOCIATED(gpotential(kkind)%gth_potential)) THEN 302 alpha_ppnl => gpotential(kkind)%gth_potential%alpha_ppnl 303 cprj => gpotential(kkind)%gth_potential%cprj 304 lppnl = gpotential(kkind)%gth_potential%lppnl 305 nppnl = gpotential(kkind)%gth_potential%nppnl 306 nprj_ppnl => gpotential(kkind)%gth_potential%nprj_ppnl [all …]
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H A D | atom_kind_orbitals.F | 149 gth_potential=gth_potential, & 184 IF (ASSOCIATED(gth_potential)) THEN 598 NULLIFY (all_potential, gth_potential) 601 gth_potential=gth_potential, & 606 NULLIFY (gth_potential) 645 IF (ASSOCIATED(gth_potential)) THEN 727 IF (ASSOCIATED(gth_potential)) THEN 1187 CALL get_potential(gth_potential, & 1214 CALL get_potential(gth_potential, & 1219 CALL get_potential(gth_potential, & [all …]
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H A D | qs_subsys_methods.F | 176 TYPE(gth_potential_type), POINTER :: gth_potential local 206 gth_potential=gth_potential, & 237 ELSE IF (ASSOCIATED(gth_potential)) THEN 238 CALL get_potential(potential=gth_potential, zeff=zeff, &
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H A D | commutator_rpnl.F | 148 CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential, & 150 IF (ASSOCIATED(gth_potential)) THEN 151 gpotential(ikind)%gth_potential => gth_potential 155 NULLIFY (gpotential(ikind)%gth_potential) 157 NULLIFY (gpotential(ikind)%gth_potential) 191 gpot = ASSOCIATED(gpotential(kkind)%gth_potential) 209 cprj => gpotential(kkind)%gth_potential%cprj 210 lppnl = gpotential(kkind)%gth_potential%lppnl 211 nppnl = gpotential(kkind)%gth_potential%nppnl 212 nprj_ppnl => gpotential(kkind)%gth_potential%nprj_ppnl [all …]
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H A D | core_ppl.F | 129 TYPE(gth_potential_type), POINTER :: gth_potential local 344 CALL get_qs_kind(qs_kind_set(kkind), gth_potential=gth_potential, & 346 IF (ASSOCIATED(gth_potential)) THEN 347 CALL get_potential(potential=gth_potential, & 355 CALL get_potential(potential=gth_potential, & 595 TYPE(gth_potential_type), POINTER :: gth_potential local 688 CALL get_qs_kind(qs_kind_set(kkind), gth_potential=gth_potential, & 690 IF (ASSOCIATED(gth_potential)) THEN 691 CALL get_potential(potential=gth_potential, & 699 CALL get_potential(potential=gth_potential, &
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H A D | qs_integrate_potential_single.F | 118 TYPE(gth_potential_type), POINTER :: gth_potential local 152 CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential) 154 IF (.NOT. ASSOCIATED(gth_potential)) CYCLE 155 … CALL get_potential(potential=gth_potential, alpha_ppl=alpha, nexp_ppl=lppl, cexp_ppl=cexp_ppl) 308 TYPE(gth_potential_type), POINTER :: gth_potential local 342 CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential) 344 IF (.NOT. ASSOCIATED(gth_potential)) CYCLE 345 CALL get_potential(potential=gth_potential, nlcc_present=nlcc, nexp_nlcc=nexp_nlcc, &
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H A D | sirius_interface.F | 152 TYPE(gth_potential_type), POINTER :: gth_potential local 246 NULLIFY (upf_pot, gth_potential) 247 CALL get_qs_kind(qs_kind_set(ikind), upf_potential=upf_pot, gth_potential=gth_potential) 251 ELSEIF (ASSOCIATED(gth_potential)) THEN 278 CALL gth_potential_conversion(gth_potential, gth_atompot)
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H A D | qs_linres_epr_nablavks.F | 139 TYPE(gth_potential_type), POINTER :: gth_potential local 490 gth_potential=gth_potential, & 495 IF (ASSOCIATED(gth_potential)) THEN 499 CALL get_potential(potential=gth_potential, &
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H A D | qs_collocate_density.F | 168 TYPE(gth_potential_type), POINTER :: gth_potential local 198 CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential) 200 IF (.NOT. ASSOCIATED(gth_potential)) CYCLE 201 CALL get_potential(potential=gth_potential, nlcc_present=nlcc, nexp_nlcc=nexp_nlcc, & 351 TYPE(gth_potential_type), POINTER :: gth_potential local 381 CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential) 383 IF (.NOT. ASSOCIATED(gth_potential)) CYCLE 384 … CALL get_potential(potential=gth_potential, alpha_ppl=alpha, nexp_ppl=lppl, cexp_ppl=cexp_ppl)
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H A D | qs_neighbor_lists.F | 319 TYPE(gth_potential_type), POINTER :: gth_potential local 344 distribution_1d, distribution_2d, gth_potential, sgp_potential, orb_basis_set, & 487 gth_potential=gth_potential, & 532 IF (ASSOCIATED(gth_potential)) THEN 533 CALL get_potential(potential=gth_potential, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_interactions.F | 135 gth_potential=gth_potential, & 162 ELSE IF (ASSOCIATED(gth_potential)) THEN 164 CALL get_potential(potential=gth_potential, & 196 CALL get_potential(potential=gth_potential, & 237 CALL set_potential(potential=gth_potential, & 583 all_potential=all_potential, gth_potential=gth_potential) 590 ELSE IF (ASSOCIATED(gth_potential)) THEN 830 CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential) 831 IF (ASSOCIATED(gth_potential)) THEN 879 CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential) [all …]
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H A D | commutator_rpnl.F | 141 CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential, & 143 IF (ASSOCIATED(gth_potential)) THEN 144 gpotential(ikind)%gth_potential => gth_potential 148 NULLIFY (gpotential(ikind)%gth_potential) 150 NULLIFY (gpotential(ikind)%gth_potential) 184 gpot = ASSOCIATED(gpotential(kkind)%gth_potential) 202 cprj => gpotential(kkind)%gth_potential%cprj 203 lppnl = gpotential(kkind)%gth_potential%lppnl 204 nppnl = gpotential(kkind)%gth_potential%nppnl 205 nprj_ppnl => gpotential(kkind)%gth_potential%nprj_ppnl [all …]
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H A D | qs_kind_types.F | 544 IF (PRESENT(gth_potential)) gth_potential => qs_kind%gth_potential 882 gth_potential=gth_potential, & 1155 IF (ASSOCIATED(qs_kind%gth_potential)) THEN 1312 CALL get_qs_kind(qs_kind, gth_potential=gth_potential) 2411 CALL get_qs_kind(qs_kind, name=name, gth_potential=gth_potential, basis_set=basis_set) 2414 IF (ASSOCIATED(gth_potential)) & 3008 NULLIFY (gth_potential) 3010 gth_potential=gth_potential, & 3021 IF (ASSOCIATED(gth_potential)) THEN 3224 … CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential, sgp_potential=sgp_potential) [all …]
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H A D | core_ppnl.F | 205 … CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential, sgp_potential=sgp_potential) 206 NULLIFY (gpotential(ikind)%gth_potential) 208 IF (ASSOCIATED(gth_potential)) THEN 209 gpotential(ikind)%gth_potential => gth_potential 258 IF (ASSOCIATED(gpotential(kkind)%gth_potential)) THEN 261 alpha_ppnl => gpotential(kkind)%gth_potential%alpha_ppnl 262 cprj => gpotential(kkind)%gth_potential%cprj 263 lppnl = gpotential(kkind)%gth_potential%lppnl 264 nppnl = gpotential(kkind)%gth_potential%nppnl 265 nprj_ppnl => gpotential(kkind)%gth_potential%nprj_ppnl [all …]
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H A D | atom_kind_orbitals.F | 149 gth_potential=gth_potential, & 184 IF (ASSOCIATED(gth_potential)) THEN 598 NULLIFY (all_potential, gth_potential) 601 gth_potential=gth_potential, & 606 NULLIFY (gth_potential) 645 IF (ASSOCIATED(gth_potential)) THEN 727 IF (ASSOCIATED(gth_potential)) THEN 1187 CALL get_potential(gth_potential, & 1214 CALL get_potential(gth_potential, & 1219 CALL get_potential(gth_potential, & [all …]
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H A D | qs_subsys_methods.F | 176 TYPE(gth_potential_type), POINTER :: gth_potential local 206 gth_potential=gth_potential, & 237 ELSE IF (ASSOCIATED(gth_potential)) THEN 238 CALL get_potential(potential=gth_potential, zeff=zeff, &
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H A D | core_ppl.F | 128 TYPE(gth_potential_type), POINTER :: gth_potential local 325 CALL get_qs_kind(qs_kind_set(kkind), gth_potential=gth_potential, & 327 IF (ASSOCIATED(gth_potential)) THEN 328 CALL get_potential(potential=gth_potential, & 336 CALL get_potential(potential=gth_potential, & 560 TYPE(gth_potential_type), POINTER :: gth_potential local 639 CALL get_qs_kind(qs_kind_set(kkind), gth_potential=gth_potential, & 641 IF (ASSOCIATED(gth_potential)) THEN 642 CALL get_potential(potential=gth_potential, & 650 CALL get_potential(potential=gth_potential, &
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H A D | sirius_interface.F | 143 TYPE(gth_potential_type), POINTER :: gth_potential local 239 NULLIFY (upf_pot, gth_potential) 240 CALL get_qs_kind(qs_kind_set(ikind), upf_potential=upf_pot, gth_potential=gth_potential) 244 ELSEIF (ASSOCIATED(gth_potential)) THEN 271 CALL gth_potential_conversion(gth_potential, gth_atompot)
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H A D | qs_integrate_potential_single.F | 117 TYPE(gth_potential_type), POINTER :: gth_potential local 151 CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential) 153 IF (.NOT. ASSOCIATED(gth_potential)) CYCLE 154 … CALL get_potential(potential=gth_potential, alpha_ppl=alpha, nexp_ppl=lppl, cexp_ppl=cexp_ppl) 301 TYPE(gth_potential_type), POINTER :: gth_potential local 335 CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential) 337 IF (.NOT. ASSOCIATED(gth_potential)) CYCLE 338 CALL get_potential(potential=gth_potential, nlcc_present=nlcc, nexp_nlcc=nexp_nlcc, &
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H A D | kg_energy_corrections.F | 848 TYPE(gth_potential_type), POINTER :: gth_potential local 891 CALL get_qs_kind(qs_kind, gth_potential=gth_potential, sgp_potential=sgp_potential) 893 IF (ASSOCIATED(gth_potential)) THEN 894 CALL get_potential(potential=gth_potential, &
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H A D | qs_linres_epr_nablavks.F | 137 TYPE(gth_potential_type), POINTER :: gth_potential local 482 gth_potential=gth_potential, & 487 IF (ASSOCIATED(gth_potential)) THEN 491 CALL get_potential(potential=gth_potential, &
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H A D | qs_collocate_density.F | 178 TYPE(gth_potential_type), POINTER :: gth_potential local 210 CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential) 211 IF (.NOT. ASSOCIATED(gth_potential)) CYCLE 221 CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential) 223 IF (.NOT. ASSOCIATED(gth_potential)) CYCLE 370 TYPE(gth_potential_type), POINTER :: gth_potential local 403 CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential) 404 IF (.NOT. ASSOCIATED(gth_potential)) CYCLE 405 CALL get_potential(potential=gth_potential, nexp_ppl=lppl) 412 CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential) [all …]
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