Searched defs:hirshfeld_constraint_init (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_cdft_utils.F | 981 SUBROUTINE hirshfeld_constraint_init(qs_env) subroutine
984 CHARACTER(len=*), PARAMETER :: routineN = 'hirshfeld_constraint_init', & argument
985 routineP = moduleN//':'//routineN
988 INTEGER :: handle, iat, iatom, igroup, ikind, ip, &
989 iw, natom, nkind
990 INTEGER, DIMENSION(:), POINTER :: atom_list
991 REAL(KIND=dp) :: zeff
992 REAL(KIND=dp), DIMENSION(:), POINTER :: radii_list
994 TYPE(atomic_kind_type), POINTER :: atomic_kind
996 TYPE(cdft_group_type), DIMENSION(:), POINTER :: group
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_cdft_utils.F | 975 SUBROUTINE hirshfeld_constraint_init(qs_env) subroutine
978 CHARACTER(len=*), PARAMETER :: routineN = 'hirshfeld_constraint_init', & argument
979 routineP = moduleN//':'//routineN
982 INTEGER :: handle, iat, iatom, igroup, ikind, ip, &
983 iw, natom, nkind
984 INTEGER, DIMENSION(:), POINTER :: atom_list
985 REAL(KIND=dp) :: zeff
986 REAL(KIND=dp), DIMENSION(:), POINTER :: radii_list
988 TYPE(atomic_kind_type), POINTER :: atomic_kind
990 TYPE(cdft_group_type), DIMENSION(:), POINTER :: group
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