/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | soft_basis_set.F | 55 SUBROUTINE create_soft_basis(orb_basis, soft_basis, eps_fit, rc, paw_atom, & argument 60 LOGICAL, INTENT(OUT) :: paw_atom local 78 paw_atom = .FALSE. 81 paw_atom = .TRUE. 140 paw_atom = .TRUE. 149 paw_atom = .TRUE. 157 paw_atom = .TRUE. 177 paw_atom = .TRUE. 189 IF (paw_atom) THEN 300 IF (.NOT. paw_atom) THEN
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | soft_basis_set.F | 55 SUBROUTINE create_soft_basis(orb_basis, soft_basis, eps_fit, rc, paw_atom, & argument 60 LOGICAL, INTENT(OUT) :: paw_atom local 78 paw_atom = .FALSE. 81 paw_atom = .TRUE. 140 paw_atom = .TRUE. 149 paw_atom = .TRUE. 157 paw_atom = .TRUE. 177 paw_atom = .TRUE. 189 IF (paw_atom) THEN 300 IF (.NOT. paw_atom) THEN
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_rho0_methods.F | 192 LOGICAL :: paw_atom local 217 CALL get_qs_kind(qs_kind, harmonics=harmonics, paw_atom=paw_atom, grid_atom=g_atom) 237 IF (paw_atom) THEN 253 IF (paw_atom) THEN 264 IF (paw_atom) THEN 293 IF (paw_atom) THEN 300 IF (.NOT. paw_atom .AND. gapw_control%nopaw_as_gpw) THEN 364 LOGICAL :: paw_atom local 431 paw_atom=paw_atom, & 446 IF (paw_atom) THEN [all …]
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H A D | qs_gapw_densities.F | 61 LOGICAL :: extern, my_do_rho0, paw_atom local 128 CALL get_qs_kind(my_kind_set(ikind), paw_atom=paw_atom) 131 IF (paw_atom) &
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H A D | qs_oce_methods.F | 103 paw_proj_set=paw_proj_a, paw_atom=paw_atom_a, & 108 paw_proj_set=paw_proj_b, paw_atom=paw_atom_b, & 296 paw_proj_set=paw_proj_a, paw_atom=paw_atom_a) 435 CALL get_qs_kind(qs_kind=qs_kind, paw_proj_set=paw_proj_b, paw_atom=paw_atom_b) 511 CALL get_qs_kind(qs_kind=qs_kind, paw_proj_set=paw_proj_b, paw_atom=paw_atom_b) 695 LOGICAL :: paw_atom local 699 CALL get_qs_kind(qs_kind=atom, paw_proj_set=paw_proj, paw_atom=paw_atom) 729 LOGICAL :: paw_atom local 733 CALL get_qs_kind(qs_kind=atom, paw_proj_set=paw_proj, paw_atom=paw_atom)
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H A D | qs_linres_atom_current.F | 199 CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom) 202 IF (.NOT. paw_atom) CYCLE 350 paw_atom=paw_atom) 353 IF (.NOT. paw_atom) CYCLE 540 paw_atom=paw_atom) 542 IF (.NOT. paw_atom) CYCLE 653 LOGICAL :: paw_atom local 715 paw_atom=paw_atom, & 721 IF (.NOT. paw_atom) CYCLE 1470 paw_atom=paw_atom) [all …]
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H A D | qs_rho_atom_methods.F | 551 CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom) 553 IF (.NOT. paw_atom) CYCLE 681 paw_proj_set=paw_proj, paw_atom=paw_atom) 685 IF (.NOT. paw_atom) CYCLE 841 LOGICAL :: paw_atom local 935 paw_atom=paw_atom, & 1004 LOGICAL :: paw_atom local 1027 paw_atom=paw_atom, & 1030 IF (paw_atom) THEN 1064 IF (paw_atom) THEN [all …]
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H A D | qs_rho0_ggrid.F | 105 LOGICAL :: paw_atom local 181 CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom) 183 IF (.NOT. paw_atom .AND. dft_control%qs_control%gapw_control%nopaw_as_gpw) CYCLE 358 LOGICAL :: grid_distributed, paw_atom, use_virial local 524 paw_atom=paw_atom, & 527 IF (.NOT. paw_atom) CYCLE
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H A D | qs_kind_types.F | 286 qs_kind_set(ikind)%paw_atom) THEN 289 (.NOT. qs_kind_set(ikind)%paw_atom)) THEN 638 IF (PRESENT(paw_atom)) paw_atom = qs_kind%paw_atom 894 paw_atom=paw_atom, & 1124 IF (paw_atom) THEN 1283 CALL set_qs_kind(qs_kind=qs_kind, paw_atom=paw_atom) 1285 IF (paw_atom) THEN 1341 CALL get_qs_kind(qs_kind, paw_atom=paw_atom) 1342 IF (paw_atom) THEN 2677 IF (PRESENT(paw_atom)) qs_kind%paw_atom = paw_atom [all …]
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H A D | qs_interactions.F | 84 LOGICAL :: ecp_local, llsd, lpot, paw_atom local 128 paw_atom=paw_atom, & 320 IF (paw_atom) THEN 903 LOGICAL :: paw_atom local 922 paw_atom=paw_atom, paw_proj_set=paw_proj_set) 923 IF (paw_atom .AND. ASSOCIATED(paw_proj_set)) THEN
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H A D | qs_linres_epr_ownutils.F | 298 LOGICAL :: gapw, paw_atom, success local 420 paw_atom=paw_atom) 422 IF (.NOT. paw_atom) CYCLE 567 LOGICAL :: gapw, paw_atom, soo_rho_hard, success local 692 paw_atom=paw_atom) 694 IF (.NOT. paw_atom) CYCLE
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H A D | qs_linres_epr_nablavks.F | 124 make_soft, mpi_io, paw_atom local 337 paw_atom=paw_atom, & 341 IF (paw_atom) THEN 493 paw_atom=paw_atom) 507 IF (gapw .AND. paw_atom .AND. alpha > gapw_max_alpha) THEN 738 IF (gapw .AND. paw_atom) THEN
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H A D | qs_ks_atom.F | 130 is_task_valid, my_tddft, paw_atom, & local 229 CALL get_qs_kind(my_kind_set(ikind), paw_atom=paw_atom) 230 IF (paw_atom) THEN 393 CALL get_qs_kind(my_kind_set(kkind), basis_set=orb_basis, paw_atom=paw_atom) 395 IF (.NOT. paw_atom) CYCLE
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_rho0_methods.F | 181 paw_atom, natom, ikind, qs_kind, harmonics, & argument 190 LOGICAL, INTENT(IN) :: paw_atom local 236 IF (.NOT. (.NOT. paw_atom .AND. gapw_control%nopaw_as_gpw)) THEN 242 IF (paw_atom) THEN 258 IF (paw_atom) THEN 269 IF (paw_atom) THEN 298 IF (paw_atom) THEN 305 IF (.NOT. paw_atom .AND. gapw_control%nopaw_as_gpw) THEN 443 paw_atom=paw_atom, & 455 IF (paw_atom) THEN [all …]
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H A D | qs_gapw_densities.F | 60 LOGICAL :: my_do_rho0, paw_atom local 125 paw_atom=paw_atom, harmonics=harmonics) 128 IF (paw_atom) & 135 … atom_list, grid_atom, paw_atom, natom, ikind, qs_kind_set(ikind), &
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H A D | qs_oce_methods.F | 108 paw_proj_set=paw_proj_a, paw_atom=paw_atom_a, & 113 paw_proj_set=paw_proj_b, paw_atom=paw_atom_b, & 291 paw_proj_set=paw_proj_a, paw_atom=paw_atom_a) 456 CALL get_qs_kind(qs_kind=qs_kind, paw_proj_set=paw_proj_b, paw_atom=paw_atom_b) 657 LOGICAL :: paw_atom local 661 CALL get_qs_kind(qs_kind=atom, paw_proj_set=paw_proj, paw_atom=paw_atom) 691 LOGICAL :: paw_atom local 695 CALL get_qs_kind(qs_kind=atom, paw_proj_set=paw_proj, paw_atom=paw_atom)
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H A D | qs_linres_atom_current.F | 199 CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom) 202 IF (.NOT. paw_atom) CYCLE 350 paw_atom=paw_atom) 353 IF (.NOT. paw_atom) CYCLE 540 paw_atom=paw_atom) 542 IF (.NOT. paw_atom) CYCLE 653 LOGICAL :: paw_atom local 715 paw_atom=paw_atom, & 721 IF (.NOT. paw_atom) CYCLE 1470 paw_atom=paw_atom) [all …]
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H A D | qs_rho_atom_methods.F | 551 CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom) 553 IF (.NOT. paw_atom) CYCLE 681 paw_proj_set=paw_proj, paw_atom=paw_atom) 685 IF (.NOT. paw_atom) CYCLE 833 LOGICAL :: paw_atom local 928 paw_atom=paw_atom, & 994 LOGICAL :: paw_atom local 1024 paw_atom=paw_atom, & 1028 IF (paw_atom) THEN 1062 IF (paw_atom) THEN [all …]
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H A D | qs_kind_types.F | 284 qs_kind_set(ikind)%paw_atom) THEN 287 (.NOT. qs_kind_set(ikind)%paw_atom)) THEN 636 IF (PRESENT(paw_atom)) paw_atom = qs_kind%paw_atom 889 paw_atom=paw_atom, & 1102 IF (paw_atom) THEN 1254 CALL set_qs_kind(qs_kind=qs_kind, paw_atom=paw_atom) 1256 IF (paw_atom) THEN 1310 CALL get_qs_kind(qs_kind, paw_atom=paw_atom) 1311 IF (paw_atom) THEN 2687 IF (PRESENT(paw_atom)) qs_kind%paw_atom = paw_atom [all …]
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H A D | qs_interactions.F | 87 LOGICAL :: ecp_local, llsd, lpot, paw_atom local 133 paw_atom=paw_atom, & 321 IF (paw_atom) THEN 906 LOGICAL :: paw_atom local 925 paw_atom=paw_atom, paw_proj_set=paw_proj_set) 926 IF (paw_atom .AND. ASSOCIATED(paw_proj_set)) THEN
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H A D | qs_rho0_ggrid.F | 104 LOGICAL :: paw_atom local 187 CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom) 189 IF (.NOT. paw_atom .AND. dft_control%qs_control%gapw_control%nopaw_as_gpw) CYCLE 372 LOGICAL :: grid_distributed, my_tddft, paw_atom, & local 536 paw_atom=paw_atom, & 539 IF (.NOT. paw_atom) CYCLE
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H A D | qs_linres_epr_ownutils.F | 298 LOGICAL :: gapw, paw_atom, success local 420 paw_atom=paw_atom) 422 IF (.NOT. paw_atom) CYCLE 567 LOGICAL :: gapw, paw_atom, soo_rho_hard, success local 692 paw_atom=paw_atom) 694 IF (.NOT. paw_atom) CYCLE
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H A D | qs_linres_epr_nablavks.F | 122 make_soft, mpi_io, paw_atom local 329 paw_atom=paw_atom, & 333 IF (paw_atom) THEN 485 paw_atom=paw_atom) 499 IF (gapw .AND. paw_atom .AND. alpha > gapw_max_alpha) THEN 730 IF (gapw .AND. paw_atom) THEN
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H A D | qs_ks_atom.F | 120 is_task_valid, my_tddft, paw_atom, & local 216 CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom) 217 IF (paw_atom) THEN 380 CALL get_qs_kind(qs_kind_set(kkind), basis_set=orb_basis, paw_atom=paw_atom) 382 IF (.NOT. paw_atom) CYCLE
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/pseudopotential/paw_atom/ |
H A D | GNUmakefile | 7 paw_atom.o \
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