Searched defs:print_basis_set_file (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | basis_set_output.F | 50 SUBROUTINE print_basis_set_file(qs_env, base_section) subroutine
55 CHARACTER(len=*), PARAMETER :: routineN = 'print_basis_set_file', & argument
56 routineP = moduleN//':'//routineN
59 CHARACTER(LEN=default_string_length) :: bname, filename
60 INTEGER :: ikind, iunit, nkind, ounit
61 INTEGER, SAVE :: ncalls = 0
62 TYPE(cp_logger_type), POINTER :: logger
63 … TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, orb_basis, &
64 ri_aux_basis, ri_hfx_basis, &
65 ri_hxc_basis, ri_xas_basis
[all …]
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | basis_set_output.F | 50 SUBROUTINE print_basis_set_file(qs_env, base_section) subroutine
55 CHARACTER(len=*), PARAMETER :: routineN = 'print_basis_set_file', & argument
56 routineP = moduleN//':'//routineN
59 CHARACTER(LEN=default_string_length) :: bname, filename
60 INTEGER :: ikind, iunit, nkind, ounit
61 INTEGER, SAVE :: ncalls = 0
62 TYPE(cp_logger_type), POINTER :: logger
63 … TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, orb_basis, &
64 ri_aux_basis, ri_hxc_basis, &
66 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
[all …]
|