Searched defs:write_orbpop (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | population_analyses.F | 453 CHARACTER(LEN=*), PARAMETER :: routineN = 'write_orbpop', routineP = moduleN//':'//routineN argument
455 CHARACTER(LEN=2) :: element_symbol
456 CHARACTER(LEN=6), DIMENSION(:), POINTER :: sgf_symbol
457 INTEGER :: handle, iao, iatom, ikind, iset, isgf, &
458 ishell, iso, l, natom, nset, nsgf, & local
459 nspin
460 INTEGER, DIMENSION(:), POINTER :: nshell
461 INTEGER, DIMENSION(:, :), POINTER :: lshell
462 REAL(KIND=dp) :: zeff
463 REAL(KIND=dp), DIMENSION(3) :: sumorbpop, totsumorbpop
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | population_analyses.F | 453 CHARACTER(LEN=*), PARAMETER :: routineN = 'write_orbpop', routineP = moduleN//':'//routineN argument
455 CHARACTER(LEN=2) :: element_symbol
456 CHARACTER(LEN=6), DIMENSION(:), POINTER :: sgf_symbol
457 INTEGER :: handle, iao, iatom, ikind, iset, isgf, &
458 ishell, iso, l, natom, nset, nsgf, & local
459 nspin
460 INTEGER, DIMENSION(:), POINTER :: nshell
461 INTEGER, DIMENSION(:, :), POINTER :: lshell
462 REAL(KIND=dp) :: zeff
463 REAL(KIND=dp), DIMENSION(3) :: sumorbpop, totsumorbpop
[all …]
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