Searched defs:do_calculate_band_structure (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_band_structure.F | 114 CHARACTER(LEN=*), PARAMETER :: routineN = 'do_calculate_band_structure', & argument
117 CHARACTER(LEN=default_string_length) :: filename, ustr
119 DIMENSION(:), POINTER :: spname, strptr
121 … INTEGER :: bs_data_unit, i, i_rep, ik, ikk, ikpgr, &
122 imo, ip, ispin, n_ptr, n_rep, nadd, &
123 nkp, nmo, npline, npoints, nspins, &
126 LOGICAL :: explicit, io_default, my_kpgrp
127 REAL(KIND=dp) :: t1, t2
129 REAL(KIND=dp), DIMENSION(:), POINTER :: eigenvalues, eigval, occnum, &
131 REAL(kind=dp), DIMENSION(:, :), POINTER :: kpgeneral, kspecial, xkp
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_band_structure.F | 112 CHARACTER(LEN=*), PARAMETER :: routineN = 'do_calculate_band_structure', & argument
115 CHARACTER(LEN=default_string_length) :: filename, ustr
117 DIMENSION(:), POINTER :: spname, strptr
118 INTEGER :: i_rep, ik, ikk, ikpgr, ip, ispin, iw, &
119 n_ptr, n_rep, nadd, nkp, nmo, npline, &
120 npoints, nspins, unit_nr
122 LOGICAL :: explicit, io_default, my_kpgrp
123 REAL(KIND=dp) :: t1, t2
125 REAL(KIND=dp), DIMENSION(:), POINTER :: eigenvalues, eigval
126 REAL(kind=dp), DIMENSION(:, :), POINTER :: kpgeneral, kspecial, xkp
[all …]
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