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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dsoft_basis_set.F55 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
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dsoft_basis_set.F55 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_rho0_methods.F192 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 …]
H A Dqs_gapw_densities.F61 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) &
H A Dqs_oce_methods.F103 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)
H A Dqs_linres_atom_current.F199 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 …]
H A Dqs_rho_atom_methods.F551 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 …]
H A Dqs_rho0_ggrid.F105 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
H A Dqs_kind_types.F286 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 …]
H A Dqs_interactions.F84 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
H A Dqs_linres_epr_ownutils.F298 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
H A Dqs_linres_epr_nablavks.F124 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
H A Dqs_ks_atom.F130 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
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_rho0_methods.F181 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 …]
H A Dqs_gapw_densities.F60 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), &
H A Dqs_oce_methods.F108 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)
H A Dqs_linres_atom_current.F199 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 …]
H A Dqs_rho_atom_methods.F551 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 …]
H A Dqs_kind_types.F284 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 …]
H A Dqs_interactions.F87 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
H A Dqs_rho0_ggrid.F104 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
H A Dqs_linres_epr_ownutils.F298 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
H A Dqs_linres_epr_nablavks.F122 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
H A Dqs_ks_atom.F120 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/pseudopotential/paw_atom/
H A DGNUmakefile7 paw_atom.o \

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