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Searched refs:orb_basis_set (Results 1 – 25 of 71) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_interactions.F137 IF (ASSOCIATED(orb_basis_set)) THEN
389 IF (ASSOCIATED(orb_basis_set)) THEN
397 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
463 NULLIFY (orb_basis_set, qs_kind)
473 IF (ASSOCIATED(orb_basis_set)) THEN
512 NULLIFY (orb_basis_set)
528 IF (ASSOCIATED(orb_basis_set)) THEN
633 NULLIFY (aux_basis_set, orb_basis_set, lri_basis_set)
662 IF (ASSOCIATED(orb_basis_set)) THEN
705 IF (ASSOCIATED(orb_basis_set)) THEN
[all …]
H A Dlri_environment_init.F148 NULLIFY (orb_basis_set, ri_basis_set)
159 IF (ASSOCIATED(orb_basis_set)) THEN
194 n1 = orb_basis_set%nsgf
196 DO iset = 1, orb_basis_set%nset
197 i1 = orb_basis_set%first_sgf(1, iset)
198 n2 = orb_basis_set%nshell(iset)
199 i2 = orb_basis_set%last_sgf(n2, iset)
207 n1 = orb_basis_set%nsgf
209 DO iset = 1, orb_basis_set%nset
213 l = orb_basis_set%l(ishell, iset)
[all …]
H A Dmolden_utils.F84 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
132 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
133 IF (ASSOCIATED(orb_basis_set)) THEN
135 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
248 NULLIFY (orb_basis_set)
251 basis_set=orb_basis_set)
252 IF (ASSOCIATED(orb_basis_set)) THEN
253 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
290 NULLIFY (orb_basis_set)
294 basis_set=orb_basis_set)
[all …]
H A Dqs_mo_io.F325 NULLIFY (orb_basis_set, dftb_parameter)
329 IF (ASSOCIATED(orb_basis_set)) THEN
357 NULLIFY (orb_basis_set, dftb_parameter)
361 IF (ASSOCIATED(orb_basis_set)) THEN
854 IF (ASSOCIATED(orb_basis_set)) THEN
1122 NULLIFY (orb_basis_set, dftb_parameter)
1125 basis_set=orb_basis_set, &
1127 IF (ASSOCIATED(orb_basis_set)) THEN
1230 NULLIFY (orb_basis_set, dftb_parameter)
1239 IF (ASSOCIATED(orb_basis_set)) THEN
[all …]
H A Dauto_basis.F78 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
89 NULLIFY (orb_basis_set)
95 IF (ASSOCIATED(orb_basis_set)) THEN
96 CALL get_basis_keyfigures(orb_basis_set, lmax, zmin, zmax, zeff)
245 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
252 NULLIFY (orb_basis_set)
254 IF (ASSOCIATED(orb_basis_set)) THEN
255 CALL get_basis_keyfigures(orb_basis_set, lmax, zmin, zmax, zeff)
388 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
395 NULLIFY (orb_basis_set)
[all …]
H A Dkpoint_io.F199 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
211 NULLIFY (orb_basis_set, dftb_parameter)
214 basis_set=orb_basis_set, dftb_parameter=dftb_parameter)
215 IF (ASSOCIATED(orb_basis_set)) THEN
216 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
244 NULLIFY (orb_basis_set, dftb_parameter)
247 basis_set=orb_basis_set, dftb_parameter=dftb_parameter)
248 IF (ASSOCIATED(orb_basis_set)) THEN
249 … CALL get_gto_basis_set(gto_basis_set=orb_basis_set, nsgf=nsgf, nset=nset, nshell=nshell, l=l)
H A Dqs_subsys_methods.F177 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
204 basis_set=orb_basis_set, &
253 IF (ASSOCIATED(orb_basis_set)) THEN
254 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, nsgf=nsgf)
H A Dpw_env_methods.F765 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
825 NULLIFY (orb_basis_set)
827 basis_set=orb_basis_set, basis_type=sbas(ibasis_set_type))
828 IF (.NOT. ASSOCIATED(orb_basis_set)) CYCLE
829 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
849 NULLIFY (orb_basis_set)
851 basis_set=orb_basis_set, basis_type=pbas(ibasis_set_type))
852 IF (.NOT. ASSOCIATED(orb_basis_set)) CYCLE
853 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
860 IF (.NOT. ASSOCIATED(orb_basis_set)) CYCLE
[all …]
H A Dpopulation_analyses.F464 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
470 NULLIFY (orb_basis_set)
506 NULLIFY (orb_basis_set)
510 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, zeff=zeff)
511 IF (ASSOCIATED(orb_basis_set)) THEN
512 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
H A Ddft_plus_u.F265 NULLIFY (orb_basis_set)
459 basis_set=orb_basis_set, &
471 IF (.NOT. ASSOCIATED(orb_basis_set)) CYCLE
493 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
910 NULLIFY (orb_basis_set)
1073 basis_set=orb_basis_set, &
1086 IF (.NOT. ASSOCIATED(orb_basis_set)) CYCLE
1110 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1556 NULLIFY (orb_basis_set)
1731 basis_set=orb_basis_set, &
[all …]
H A Dqs_pdos.F191 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
211 NULLIFY (context, s_matrix, orb_basis_set, para_env, pdos_array)
556 NULLIFY (orb_basis_set)
558 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
559 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
599 NULLIFY (orb_basis_set)
601 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
603 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
679 NULLIFY (orb_basis_set)
681 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
[all …]
H A Dqs_integrate_potential_product.F233 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
437 basis_set=orb_basis_set, basis_type=my_basis_type)
439 IF (.NOT. ASSOCIATED(orb_basis_set)) CYCLE
441 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
541 basis_set=orb_basis_set, basis_type=my_basis_type)
543 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
559 basis_set=orb_basis_set, basis_type=my_basis_type)
560 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
H A Dsemi_empirical_utils.F221 SUBROUTINE init_se_param(sep, orb_basis_set, ngauss) argument
223 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
260 CALL create_gto_from_sto_basis(sep%basis, orb_basis_set, sep%ngauss)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_interactions.F142 IF (ASSOCIATED(orb_basis_set)) THEN
390 IF (ASSOCIATED(orb_basis_set)) THEN
398 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
466 NULLIFY (orb_basis_set, qs_kind)
476 IF (ASSOCIATED(orb_basis_set)) THEN
515 NULLIFY (orb_basis_set)
531 IF (ASSOCIATED(orb_basis_set)) THEN
636 NULLIFY (aux_basis_set, orb_basis_set, lri_basis_set)
665 IF (ASSOCIATED(orb_basis_set)) THEN
708 IF (ASSOCIATED(orb_basis_set)) THEN
[all …]
H A Dlri_environment_init.F148 NULLIFY (orb_basis_set, ri_basis_set)
159 IF (ASSOCIATED(orb_basis_set)) THEN
194 n1 = orb_basis_set%nsgf
196 DO iset = 1, orb_basis_set%nset
197 i1 = orb_basis_set%first_sgf(1, iset)
198 n2 = orb_basis_set%nshell(iset)
199 i2 = orb_basis_set%last_sgf(n2, iset)
207 n1 = orb_basis_set%nsgf
209 DO iset = 1, orb_basis_set%nset
213 l = orb_basis_set%l(ishell, iset)
[all …]
H A Dmolden_utils.F84 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
132 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
133 IF (ASSOCIATED(orb_basis_set)) THEN
135 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
248 NULLIFY (orb_basis_set)
251 basis_set=orb_basis_set)
252 IF (ASSOCIATED(orb_basis_set)) THEN
253 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
290 NULLIFY (orb_basis_set)
294 basis_set=orb_basis_set)
[all …]
H A Dqs_mo_io.F325 NULLIFY (orb_basis_set, dftb_parameter)
329 IF (ASSOCIATED(orb_basis_set)) THEN
357 NULLIFY (orb_basis_set, dftb_parameter)
361 IF (ASSOCIATED(orb_basis_set)) THEN
854 IF (ASSOCIATED(orb_basis_set)) THEN
1122 NULLIFY (orb_basis_set, dftb_parameter)
1125 basis_set=orb_basis_set, &
1127 IF (ASSOCIATED(orb_basis_set)) THEN
1230 NULLIFY (orb_basis_set, dftb_parameter)
1239 IF (ASSOCIATED(orb_basis_set)) THEN
[all …]
H A Dkpoint_io.F199 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
211 NULLIFY (orb_basis_set, dftb_parameter)
214 basis_set=orb_basis_set, dftb_parameter=dftb_parameter)
215 IF (ASSOCIATED(orb_basis_set)) THEN
216 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
244 NULLIFY (orb_basis_set, dftb_parameter)
247 basis_set=orb_basis_set, dftb_parameter=dftb_parameter)
248 IF (ASSOCIATED(orb_basis_set)) THEN
249 … CALL get_gto_basis_set(gto_basis_set=orb_basis_set, nsgf=nsgf, nset=nset, nshell=nshell, l=l)
H A Dauto_basis.F73 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
84 NULLIFY (orb_basis_set)
85 CALL get_qs_kind(qs_kind, basis_set=orb_basis_set, basis_type="ORB")
86 IF (ASSOCIATED(orb_basis_set)) THEN
87 CALL get_basis_keyfigures(orb_basis_set, lmax, zmin, zmax, zeff)
231 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
238 NULLIFY (orb_basis_set)
240 IF (ASSOCIATED(orb_basis_set)) THEN
241 CALL get_basis_keyfigures(orb_basis_set, lmax, zmin, zmax, zeff)
381 NULLIFY (orb_basis_set)
[all …]
H A Dqs_subsys_methods.F177 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
204 basis_set=orb_basis_set, &
253 IF (ASSOCIATED(orb_basis_set)) THEN
254 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, nsgf=nsgf)
H A Dpw_env_methods.F772 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
837 NULLIFY (orb_basis_set)
839 basis_set=orb_basis_set, basis_type=sbas(ibasis_set_type))
840 IF (.NOT. ASSOCIATED(orb_basis_set)) CYCLE
841 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
861 NULLIFY (orb_basis_set)
863 basis_set=orb_basis_set, basis_type=pbas(ibasis_set_type))
864 IF (.NOT. ASSOCIATED(orb_basis_set)) CYCLE
865 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
872 IF (.NOT. ASSOCIATED(orb_basis_set)) CYCLE
[all …]
H A Dpopulation_analyses.F464 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
470 NULLIFY (orb_basis_set)
506 NULLIFY (orb_basis_set)
510 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, zeff=zeff)
511 IF (ASSOCIATED(orb_basis_set)) THEN
512 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
H A Ddft_plus_u.F265 NULLIFY (orb_basis_set)
459 basis_set=orb_basis_set, &
471 IF (.NOT. ASSOCIATED(orb_basis_set)) CYCLE
493 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
910 NULLIFY (orb_basis_set)
1073 basis_set=orb_basis_set, &
1086 IF (.NOT. ASSOCIATED(orb_basis_set)) CYCLE
1110 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1556 NULLIFY (orb_basis_set)
1731 basis_set=orb_basis_set, &
[all …]
H A Dqs_integrate_potential_product.F185 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
404 basis_set=orb_basis_set, basis_type=my_basis_type)
406 IF (.NOT. ASSOCIATED(orb_basis_set)) CYCLE
408 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
502 basis_set=orb_basis_set, basis_type=my_basis_type)
504 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
520 basis_set=orb_basis_set, basis_type=my_basis_type)
521 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
H A Dqs_pdos.F191 TYPE(gto_basis_set_type), POINTER :: orb_basis_set local
211 NULLIFY (context, s_matrix, orb_basis_set, para_env, pdos_array)
556 NULLIFY (orb_basis_set)
558 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
559 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
599 NULLIFY (orb_basis_set)
601 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
603 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
679 NULLIFY (orb_basis_set)
681 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
[all …]

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