Searched defs:minbas_analysis (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | minbas_wfn_analysis.F | 113 CHARACTER(len=*), PARAMETER :: routineN = 'minbas_analysis', & argument
116 INTEGER :: handle, homo, i, ispin, nao, natom, &
117 nimages, nmao, nmo, nspin
120 … LOGICAL :: do_bondorder, explicit, full_ortho, occeq
121 REAL(KIND=dp) :: alpha, amax, eps_filter, filter_eps, &
123 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: border, fnorm, mcharge, prmao
126 TYPE(cp_fm_struct_type), POINTER :: fm_struct_a, fm_struct_b, fm_struct_c
127 TYPE(cp_fm_type), POINTER :: fm1, fm2, fm3, fm4, fm_mos
130 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef, pqmat, quambo, sqmat
132 TYPE(dbcsr_type) :: psmat, sinv, smao, smaox, spmat
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | minbas_wfn_analysis.F | 113 CHARACTER(len=*), PARAMETER :: routineN = 'minbas_analysis', & argument
116 INTEGER :: handle, homo, i, ispin, nao, natom, &
117 nimages, nmao, nmo, nspin
120 … LOGICAL :: do_bondorder, explicit, full_ortho, occeq
121 REAL(KIND=dp) :: alpha, amax, eps_filter, filter_eps, &
123 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: border, fnorm, mcharge, prmao
126 TYPE(cp_fm_struct_type), POINTER :: fm_struct_a, fm_struct_b, fm_struct_c
127 TYPE(cp_fm_type), POINTER :: fm1, fm2, fm3, fm4, fm_mos
130 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef, pqmat, quambo, sqmat
132 TYPE(dbcsr_type) :: psmat, sinv, smao, smaox, spmat
[all …]
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