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Searched refs:gth_potential (Results 1 – 25 of 32) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_interactions.F130 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 …]
H A Dqs_kind_types.F546 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 …]
H A Dsap_kind_types.F358 … 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 …]
H A Dcore_ppnl.F206 … 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 …]
H A Datom_kind_orbitals.F149 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 …]
H A Dqs_subsys_methods.F176 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, &
H A Dcommutator_rpnl.F148 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 …]
H A Dcore_ppl.F129 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, &
H A Dqs_integrate_potential_single.F118 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, &
H A Dsirius_interface.F152 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)
H A Dqs_linres_epr_nablavks.F139 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, &
H A Dqs_collocate_density.F168 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)
H A Dqs_neighbor_lists.F319 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, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_interactions.F135 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 …]
H A Dcommutator_rpnl.F141 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 …]
H A Dqs_kind_types.F544 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 …]
H A Dcore_ppnl.F205 … 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 …]
H A Datom_kind_orbitals.F149 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 …]
H A Dqs_subsys_methods.F176 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, &
H A Dcore_ppl.F128 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, &
H A Dsirius_interface.F143 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)
H A Dqs_integrate_potential_single.F117 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, &
H A Dkg_energy_corrections.F848 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, &
H A Dqs_linres_epr_nablavks.F137 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, &
H A Dqs_collocate_density.F178 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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