Searched defs:setup_qmmm_vars_qm (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qmmm_init.F | 661 CHARACTER(len=*), PARAMETER :: routineN = 'setup_qmmm_vars_qm', & argument
662 routineP = moduleN//':'//routineN
664 CHARACTER(len=default_string_length) :: atmname, mm_atom_kind
665 INTEGER :: i, icount, ikind, ikindr, my_type, &
666 n_rep_val, nkind, size_mm_system
668 LOGICAL :: explicit, is_mm, is_qm
669 REAL(KIND=dp) :: tmp_radius, tmp_radius_c
670 REAL(KIND=dp), DIMENSION(:), POINTER :: tmp_sph_cut
672 TYPE(atomic_kind_type), POINTER :: atomic_kind
674 TYPE(section_vals_type), POINTER :: cell_section, eri_mme_section, &
[all …]
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qmmm_init.F | 661 CHARACTER(len=*), PARAMETER :: routineN = 'setup_qmmm_vars_qm', & argument
662 routineP = moduleN//':'//routineN
664 CHARACTER(len=default_string_length) :: atmname, mm_atom_kind
665 INTEGER :: i, icount, ikind, ikindr, my_type, &
666 n_rep_val, nkind, size_mm_system
668 LOGICAL :: explicit, is_mm, is_qm
669 REAL(KIND=dp) :: tmp_radius, tmp_radius_c
670 REAL(KIND=dp), DIMENSION(:), POINTER :: tmp_sph_cut
672 TYPE(atomic_kind_type), POINTER :: atomic_kind
674 TYPE(section_vals_type), POINTER :: cell_section, eri_mme_section, &
[all …]
|