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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dpaw_proj_set_types.F284 paw_proj%maxl = maxl
548 paw_proj%ncgauprj = 0
549 paw_proj%nsgauprj = 0
551 paw_proj%ncgauprj = paw_proj%ncgauprj + nco(lshell)*paw_proj%nprj(lshell)
552 paw_proj%nsgauprj = paw_proj%nsgauprj + nso(lshell)*paw_proj%nprj(lshell)
629 paw_proj%cprj(iprj, iso) = paw_proj%cprj(iprj, iso) + &
748 paw_proj%o2nindex = 0
749 paw_proj%n2oindex = 0
768 paw_proj%nsatbas = mp
771 paw_proj%csprj = 0._dp
[all …]
H A Dqs_oce_methods.F658 TYPE(paw_proj_set_type), POINTER :: paw_proj local
660 NULLIFY (paw_proj)
661 CALL get_qs_kind(qs_kind=atom, paw_proj_set=paw_proj, paw_atom=paw_atom)
663 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nbas, n2oindex=n2oindex)
692 TYPE(paw_proj_set_type), POINTER :: paw_proj local
694 NULLIFY (paw_proj)
695 CALL get_qs_kind(qs_kind=atom, paw_proj_set=paw_proj, paw_atom=paw_atom)
697 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nbas, n2oindex=n2oindex)
H A Dqs_rho_atom_methods.F137 TYPE(paw_proj_set_type), POINTER :: paw_proj local
146 paw_proj_set=paw_proj, harmonics=harmonics)
152 CALL get_paw_proj_set(paw_proj_set=paw_proj, o2nindex=o2nindex)
506 TYPE(paw_proj_set_type), POINTER :: paw_proj local
681 paw_proj_set=paw_proj, paw_atom=paw_atom)
687 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nsatbas)
999 TYPE(paw_proj_set_type), POINTER :: paw_proj local
1023 paw_proj_set=paw_proj, &
1029 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nsatbas, nsotot=nsotot)
H A Dqs_linres_atom_current.F145 TYPE(paw_proj_set_type), POINTER :: paw_proj local
345 NULLIFY (paw_proj)
349 paw_proj_set=paw_proj, &
355 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nsatbas)
539 paw_proj_set=paw_proj, &
544 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nsatbas)
673 TYPE(paw_proj_set_type), POINTER :: paw_proj local
714 paw_proj_set=paw_proj, &
728 CALL get_paw_proj_set(paw_proj_set=paw_proj, o2nindex=o2nindex)
H A Dxray_diffraction.F525 TYPE(paw_proj_set_type), POINTER :: paw_proj local
621 paw_proj_set=paw_proj, &
626 CALL get_paw_proj_set(paw_proj_set=paw_proj, o2nindex=o2nindex, nsatbas=nsatbas)
H A Dqs_electric_field_gradient.F447 TYPE(paw_proj_set_type), POINTER :: paw_proj local
454 paw_proj_set=paw_proj, harmonics=harmonics)
460 CALL get_paw_proj_set(paw_proj_set=paw_proj, o2nindex=o2nindex)
H A Dqs_neighbor_lists.F331 TYPE(paw_proj_set_type), POINTER :: paw_proj local
485 paw_proj_set=paw_proj, &
555 CALL get_paw_proj_set(paw_proj_set=paw_proj, rcprj=oce_radius(ikind))
H A Dqs_kind_types.F1229 TYPE(paw_proj_set_type), POINTER :: paw_proj local
1258 CALL get_qs_kind(qs_kind=qs_kind, paw_proj_set=paw_proj)
1260 CALL projectors(paw_proj, orb_basis, rc, qs_control, max_rad_local_type, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dpaw_proj_set_types.F284 paw_proj%maxl = maxl
550 paw_proj%ncgauprj = 0
551 paw_proj%nsgauprj = 0
553 paw_proj%ncgauprj = paw_proj%ncgauprj + nco(lshell)*paw_proj%nprj(lshell)
554 paw_proj%nsgauprj = paw_proj%nsgauprj + nso(lshell)*paw_proj%nprj(lshell)
631 paw_proj%cprj(iprj, iso) = paw_proj%cprj(iprj, iso) + &
750 paw_proj%o2nindex = 0
751 paw_proj%n2oindex = 0
770 paw_proj%nsatbas = mp
773 paw_proj%csprj = 0._dp
[all …]
H A Dqs_oce_methods.F696 TYPE(paw_proj_set_type), POINTER :: paw_proj local
698 NULLIFY (paw_proj)
699 CALL get_qs_kind(qs_kind=atom, paw_proj_set=paw_proj, paw_atom=paw_atom)
701 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nbas, n2oindex=n2oindex)
730 TYPE(paw_proj_set_type), POINTER :: paw_proj local
732 NULLIFY (paw_proj)
733 CALL get_qs_kind(qs_kind=atom, paw_proj_set=paw_proj, paw_atom=paw_atom)
735 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nbas, n2oindex=n2oindex)
H A Dqs_rho_atom_methods.F135 TYPE(paw_proj_set_type), POINTER :: paw_proj local
144 paw_proj_set=paw_proj, harmonics=harmonics)
150 CALL get_paw_proj_set(paw_proj_set=paw_proj, o2nindex=o2nindex)
513 TYPE(paw_proj_set_type), POINTER :: paw_proj local
681 paw_proj_set=paw_proj, paw_atom=paw_atom)
687 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nsatbas)
1006 TYPE(paw_proj_set_type), POINTER :: paw_proj local
1026 paw_proj_set=paw_proj, &
1031 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nsatbas, nsotot=nsotot)
H A Dqs_linres_atom_current.F145 TYPE(paw_proj_set_type), POINTER :: paw_proj local
345 NULLIFY (paw_proj)
349 paw_proj_set=paw_proj, &
355 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nsatbas)
539 paw_proj_set=paw_proj, &
544 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nsatbas)
673 TYPE(paw_proj_set_type), POINTER :: paw_proj local
714 paw_proj_set=paw_proj, &
728 CALL get_paw_proj_set(paw_proj_set=paw_proj, o2nindex=o2nindex)
H A Dqs_electric_field_gradient.F447 TYPE(paw_proj_set_type), POINTER :: paw_proj local
454 paw_proj_set=paw_proj, harmonics=harmonics)
460 CALL get_paw_proj_set(paw_proj_set=paw_proj, o2nindex=o2nindex)
H A Dxray_diffraction.F526 TYPE(paw_proj_set_type), POINTER :: paw_proj local
622 paw_proj_set=paw_proj, &
627 CALL get_paw_proj_set(paw_proj_set=paw_proj, o2nindex=o2nindex, nsatbas=nsatbas)
H A Dqs_neighbor_lists.F330 TYPE(paw_proj_set_type), POINTER :: paw_proj local
484 paw_proj_set=paw_proj, &
554 CALL get_paw_proj_set(paw_proj_set=paw_proj, rcprj=oce_radius(ikind))
H A Dadmm_methods.F356 TYPE(paw_proj_set_type), POINTER :: paw_proj local
361 NULLIFY (distribution_2d, paw_proj, particle_set, molecule_set, admm_env, admm_gapw_env)
398 CALL get_qs_kind(admm_kind_set(ikind), paw_atom=paw_atom, paw_proj_set=paw_proj)
401 CALL get_paw_proj_set(paw_proj, rcprj=oce_radius(ikind))
H A Dqs_kind_types.F1253 TYPE(paw_proj_set_type), POINTER :: paw_proj local
1287 CALL get_qs_kind(qs_kind=qs_kind, paw_proj_set=paw_proj)
1289 CALL projectors(paw_proj, orb_basis, rc, qs_control, max_rad_local_type, &
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_proj/
H A DGNUmakefile5 OBJ_OPTIMIZE = paw_proj.o
6 HEADERS = paw_proj.fh
11 USES_BLAS = paw_proj.F
H A Dpaw_proj_data.fh5 ! **** paw_proj.fh common blocks ****
12 common / paw_proj / prj,prj_nbasis,prj_indx,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_proj/
H A DGNUmakefile5 OBJ_OPTIMIZE = paw_proj.o
6 HEADERS = paw_proj.fh
11 USES_BLAS = paw_proj.F
H A Dpaw_proj_data.fh5 ! **** paw_proj.fh common blocks ****
12 common / paw_proj / prj,prj_nbasis,prj_indx,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/
H A DGNUmakefile4 SUBDIRS = paw_geometry paw_ma paw_utils paw_basis paw_proj paw_matrix paw_ovlp \
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/
H A DGNUmakefile4 SUBDIRS = paw_geometry paw_ma paw_utils paw_basis paw_proj paw_matrix paw_ovlp \
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/small_intchk/
H A Dsmall_intchk.out1858 paw_proj.fh,v 1.5 2003-01-28 02:03:40 marat
4856 paw_proj.fh,v 1.5 2003-01-28 02:03:40 marat
4858 paw_proj.F,v 1.39 2009-02-09 02:56:54 bylaska
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/small_intchk/
H A Dsmall_intchk.out1858 paw_proj.fh,v 1.5 2003-01-28 02:03:40 marat
4856 paw_proj.fh,v 1.5 2003-01-28 02:03:40 marat
4858 paw_proj.F,v 1.39 2009-02-09 02:56:54 bylaska

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