/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | paw_proj_set_types.F | 284 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 …]
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H A D | qs_oce_methods.F | 658 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)
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H A D | qs_rho_atom_methods.F | 137 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)
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H A D | qs_linres_atom_current.F | 145 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)
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H A D | xray_diffraction.F | 525 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)
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H A D | qs_electric_field_gradient.F | 447 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)
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H A D | qs_neighbor_lists.F | 331 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))
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H A D | qs_kind_types.F | 1229 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, &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | paw_proj_set_types.F | 284 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 …]
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H A D | qs_oce_methods.F | 696 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)
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H A D | qs_rho_atom_methods.F | 135 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)
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H A D | qs_linres_atom_current.F | 145 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)
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H A D | qs_electric_field_gradient.F | 447 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)
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H A D | xray_diffraction.F | 526 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)
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H A D | qs_neighbor_lists.F | 330 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))
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H A D | admm_methods.F | 356 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))
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H A D | qs_kind_types.F | 1253 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, &
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_proj/ |
H A D | GNUmakefile | 5 OBJ_OPTIMIZE = paw_proj.o 6 HEADERS = paw_proj.fh 11 USES_BLAS = paw_proj.F
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H A D | paw_proj_data.fh | 5 ! **** paw_proj.fh common blocks **** 12 common / paw_proj / prj,prj_nbasis,prj_indx,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_proj/ |
H A D | GNUmakefile | 5 OBJ_OPTIMIZE = paw_proj.o 6 HEADERS = paw_proj.fh 11 USES_BLAS = paw_proj.F
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H A D | paw_proj_data.fh | 5 ! **** paw_proj.fh common blocks **** 12 common / paw_proj / prj,prj_nbasis,prj_indx,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/ |
H A D | GNUmakefile | 4 SUBDIRS = paw_geometry paw_ma paw_utils paw_basis paw_proj paw_matrix paw_ovlp \
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/ |
H A D | GNUmakefile | 4 SUBDIRS = paw_geometry paw_ma paw_utils paw_basis paw_proj paw_matrix paw_ovlp \
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/small_intchk/ |
H A D | small_intchk.out | 1858 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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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/small_intchk/ |
H A D | small_intchk.out | 1858 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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