/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_interactions.F | 137 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 …]
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H A D | lri_environment_init.F | 148 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 …]
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H A D | molden_utils.F | 84 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 …]
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H A D | qs_mo_io.F | 325 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 …]
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H A D | auto_basis.F | 78 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 …]
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H A D | kpoint_io.F | 199 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)
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H A D | qs_subsys_methods.F | 177 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)
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H A D | pw_env_methods.F | 765 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 …]
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H A D | population_analyses.F | 464 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, &
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H A D | dft_plus_u.F | 265 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 …]
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H A D | qs_pdos.F | 191 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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H A D | qs_integrate_potential_product.F | 233 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, &
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H A D | semi_empirical_utils.F | 221 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_interactions.F | 142 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 …]
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H A D | lri_environment_init.F | 148 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 …]
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H A D | molden_utils.F | 84 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 …]
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H A D | qs_mo_io.F | 325 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 …]
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H A D | kpoint_io.F | 199 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)
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H A D | auto_basis.F | 73 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 …]
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H A D | qs_subsys_methods.F | 177 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)
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H A D | pw_env_methods.F | 772 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 …]
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H A D | population_analyses.F | 464 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, &
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H A D | dft_plus_u.F | 265 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 …]
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H A D | qs_integrate_potential_product.F | 185 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, &
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H A D | qs_pdos.F | 191 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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