Searched defs:build_pso_matrix (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_spin_orbit.F | 77 CHARACTER(len=*), PARAMETER :: routineN = 'build_pso_matrix', & argument
80 INTEGER :: after, handle, i, iatom, icol, ikind, inode, irow, iset, iw, jatom, jkind, jset, &
81 last_jatom, ldai, maxco, maxlgto, maxsgf, natom, ncoa, ncob, neighbor_list_id, nkind, &
82 nseta, nsetb, sgfa, sgfb
83 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
84 npgfb, nsgfa, nsgfb
86 LOGICAL :: found, new_atom_b, omit_headers
87 REAL(KIND=dp) :: dab, rab2
89 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: rr_work, soab
90 REAL(KIND=dp), DIMENSION(3) :: ra, rab, rac, rb, rbc
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_spin_orbit.F | 77 CHARACTER(len=*), PARAMETER :: routineN = 'build_pso_matrix', & argument
80 INTEGER :: after, handle, i, iatom, icol, ikind, inode, irow, iset, iw, jatom, jkind, jset, &
81 last_jatom, ldai, maxco, maxlgto, maxsgf, natom, ncoa, ncob, neighbor_list_id, nkind, &
82 nseta, nsetb, sgfa, sgfb
83 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
84 npgfb, nsgfa, nsgfb
86 LOGICAL :: found, new_atom_b, omit_headers
87 REAL(KIND=dp) :: dab, rab2
89 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: rr_work, soab
90 REAL(KIND=dp), DIMENSION(3) :: ra, rab, rac, rb, rbc
[all …]
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