Searched defs:write_mos_molden (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | molden_utils.F | 67 CHARACTER(LEN=*), PARAMETER :: routineN = 'write_mos_molden', & argument
68 routineP = moduleN//':'//routineN
73 INTEGER :: gto_kind, handle, i, iatom, icgf, icol, ikind, ipgf, irow, irow_in, iset, isgf, &
74 ishell, ispin, iw, lshell, ncgf, ncol_global, ndigits, nrow_global, nset, nsgf, z local
75 INTEGER, DIMENSION(:), POINTER :: npgf, nshell
76 INTEGER, DIMENSION(:, :), POINTER :: l local
77 INTEGER, DIMENSION(molden_ncomax, 0:molden_lmax) :: orbmap
79 REAL(KIND=dp) :: expzet, prefac
80 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: cmatrix, smatrix
81 REAL(KIND=dp), DIMENSION(:, :), POINTER :: zet
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | molden_utils.F | 67 CHARACTER(LEN=*), PARAMETER :: routineN = 'write_mos_molden', & argument
68 routineP = moduleN//':'//routineN
73 INTEGER :: gto_kind, handle, i, iatom, icgf, icol, ikind, ipgf, irow, irow_in, iset, isgf, &
74 ishell, ispin, iw, lshell, ncgf, ncol_global, ndigits, nrow_global, nset, nsgf, z local
75 INTEGER, DIMENSION(:), POINTER :: npgf, nshell
76 INTEGER, DIMENSION(:, :), POINTER :: l local
77 INTEGER, DIMENSION(molden_ncomax, 0:molden_lmax) :: orbmap
79 REAL(KIND=dp) :: expzet, prefac
80 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: cmatrix, smatrix
81 REAL(KIND=dp), DIMENSION(:, :), POINTER :: zet
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