Searched defs:calculate_molecular_moments (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | molecular_moments.F | 86 CHARACTER(len=*), PARAMETER :: routineN = 'calculate_molecular_moments', & argument
87 routineP = moduleN//':'//routineN
89 INTEGER :: akind, first_atom, i, iatom, ikind, imol, imol_now, iounit, iproc, ispin, j, lx, &
90 ly, lz, molkind, n, n1, n2, natom, ncol_global, nm, nmol, nmols, norder, nrow_global, ns, &
91 nspins
94 LOGICAL :: floating, ghost
95 REAL(KIND=dp) :: zeff, zmom, zwfc
98 REAL(KIND=dp), DIMENSION(3) :: rcc, ria
101 TYPE(cell_type), POINTER :: cell
103 TYPE(cp_fm_type), POINTER :: mo_localized, momv, mvector, omvector
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | molecular_moments.F | 86 CHARACTER(len=*), PARAMETER :: routineN = 'calculate_molecular_moments', & argument
87 routineP = moduleN//':'//routineN
89 INTEGER :: akind, first_atom, i, iatom, ikind, imol, imol_now, iounit, iproc, ispin, j, lx, &
90 ly, lz, molkind, n, n1, n2, natom, ncol_global, nm, nmol, nmols, norder, nrow_global, ns, &
91 nspins
94 LOGICAL :: floating, ghost
95 REAL(KIND=dp) :: zeff, zwfc
98 REAL(KIND=dp), DIMENSION(3) :: rcc, ria
101 TYPE(cell_type), POINTER :: cell
103 TYPE(cp_fm_type), POINTER :: mo_localized, momv, mvector, omvector
[all …]
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