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Searched refs:maxsgf_set (Results 1 – 12 of 12) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_collocate_density.F535 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 …]
H A Dqs_integrate_potential_single.F669 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))
H A Dqs_integrate_potential_product.F202 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)
H A Dqs_kind_types.F805 … 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)
H A Dqs_linres_current.F596 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_integrate_potential_single.F659 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))
H A Dqs_integrate_potential_product.F154 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)
H A Dqs_collocate_density.F559 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 …]
H A Dqs_kind_types.F802 … 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)
H A Dqs_linres_current.F590 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dbasis_set_types.F666 … 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))
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dbasis_set_types.F671 … 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))