/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_collocate_density.F | 535 jset, m1, maxco, maxsgf_set, my_pos, na1, natom, nb1, ncoa, ncob, nseta, offset, sgfa, & local 714 maxsgf_set=maxsgf_set, & 716 ALLOCATE (pab(maxco, maxco), work(maxco, maxsgf_set)) 1430 jkind, jkind_old, jpgf, jset, jset_old, lb, lbr, lbw, maxco, maxsgf_set, n, na1, na2, & local 1531 maxsgf_set=maxsgf_set, & 1534 CALL reallocate(workt, 1, maxco, 1, maxsgf_set, 0, nthread - 1) 1941 jkind_old, jpgf, jset, jset_old, maxco, maxsgf_set, na1, na2, natoms, nb1, nb2, ncoa, & local 2021 maxsgf_set=maxsgf_set, & 2024 CALL reallocate(workt, 1, maxco, 1, maxsgf_set, 0, nthread - 1) 2342 maxsgf_set, my_pos, na1, na2, nao, natom, ncoa, nseta, offset, sgfa local [all …]
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H A D | qs_integrate_potential_single.F | 669 maxco, maxsgf_set, my_pos, na1, natom_of_kind, ncoa, nkind, nseta, offset, sgfa local 741 maxsgf_set=maxsgf_set, & 909 jset, m1, maxco, maxsgf_set, my_pos, na1, na2, natom_of_kind, nb1, nb2, ncoa, ncob, & local 971 lmax=la_max, lmin=la_min, maxco=maxco, maxsgf_set=maxsgf_set, & 976 ALLOCATE (hab(maxco, maxco), work(maxco, maxsgf_set), hmat(nsgfa, nsgfa))
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H A D | qs_integrate_potential_product.F | 202 jpgf, jpgf_new, jset, jset_new, jset_old, maxco, maxpgf, maxset, maxsgf_set, na1, na2, & local 359 maxsgf_set=maxsgf_set, & 422 CALL reallocate(workt, 1, maxco, 1, maxsgf_set, 0, nthread)
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H A D | qs_kind_types.F | 805 … maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, & argument 815 maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, & local 863 IF (PRESENT(maxsgf_set)) maxsgf_set = 0 1003 IF (PRESENT(maxsgf_set)) THEN 1005 CALL get_gto_basis_set(gto_basis_set=tmp_basis_set, maxsgf_set=imax) 1006 maxsgf_set = MAX(maxsgf_set, imax)
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H A D | qs_linres_current.F | 596 maxsgf_set, na1, na2, natom, nb1, nb2, ncoa, ncob, nimages, nkind, nseta, nsetb, ntasks, & local 710 maxsgf_set=maxsgf_set) 725 CALL reallocate(workt, 1, maxco, 1, maxsgf_set, 0, nthread - 1)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_integrate_potential_single.F | 659 maxco, maxsgf_set, my_pos, na1, natom_of_kind, ncoa, nkind, nseta, offset, sgfa local 737 maxsgf_set=maxsgf_set, & 902 jset, m1, maxco, maxsgf_set, my_pos, na1, na2, natom_of_kind, nb1, nb2, ncoa, ncob, & local 971 lmax=la_max, lmin=la_min, maxco=maxco, maxsgf_set=maxsgf_set, & 976 ALLOCATE (hab(maxco, maxco), work(maxco, maxsgf_set), hmat(nsgfa, nsgfa))
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H A D | qs_integrate_potential_product.F | 154 maxsgf_set, na1, na2, natom, nb1, nb2, ncoa, ncob, nimages, nkind, nseta, nsetb, nthread, & local 325 maxsgf_set=maxsgf_set, & 388 CALL reallocate(workt, 1, maxco, 1, maxsgf_set, 0, nthread)
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H A D | qs_collocate_density.F | 559 jset, lmax_global, m1, maxco, maxpgf, maxset, maxsgf, maxsgf_set, my_pos, na1, natom, & local 760 maxsgf_set=maxsgf_set, & 762 ALLOCATE (pab(maxco, maxco), work(maxco, maxsgf_set)) 1442 lmax_global, maxco, maxpgf, maxset, maxsgf, maxsgf_set, my_der_type, my_idir, n, na1, & local 1559 maxsgf_set=maxsgf_set, & 1562 CALL reallocate(workt, 1, maxco, 1, maxsgf_set, 0, nthread - 1) 1995 jpgf, jset, jset_old, lmax_global, maxco, maxpgf, maxset, maxsgf, maxsgf_set, na1, na2, & local 2079 maxsgf_set=maxsgf_set, & 2082 CALL reallocate(workt, 1, maxco, 1, maxsgf_set, 0, nthread - 1) 2404 lmax_global, maxco, maxsgf_set, my_pos, na1, na2, nao, natom, ncoa, nseta, offset, sgfa local [all …]
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H A D | qs_kind_types.F | 802 … maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, & argument 812 maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, & local 859 IF (PRESENT(maxsgf_set)) maxsgf_set = 0 998 IF (PRESENT(maxsgf_set)) THEN 1000 CALL get_gto_basis_set(gto_basis_set=tmp_basis_set, maxsgf_set=imax) 1001 maxsgf_set = MAX(maxsgf_set, imax)
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H A D | qs_linres_current.F | 590 maxsgf_set, na1, na2, natom, nb1, nb2, ncoa, ncob, nimages, nkind, nseta, nsetb, ntasks, & local 704 maxsgf_set=maxsgf_set) 719 CALL reallocate(workt, 1, maxco, 1, maxsgf_set, 0, nthread - 1)
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | basis_set_types.F | 666 … last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, & argument 689 INTEGER, INTENT(OUT), OPTIONAL :: maxco, maxl, maxpgf, maxsgf_set, & local 761 IF (PRESENT(maxsgf_set)) THEN 762 maxsgf_set = 0 764 maxsgf_set = MAX(maxsgf_set, gto_basis_set%nsgf_set(iset))
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | basis_set_types.F | 671 … last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, & argument 694 INTEGER, INTENT(OUT), OPTIONAL :: maxco, maxl, maxpgf, maxsgf_set, & local 766 IF (PRESENT(maxsgf_set)) THEN 767 maxsgf_set = 0 769 maxsgf_set = MAX(maxsgf_set, gto_basis_set%nsgf_set(iset))
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