Searched defs:calculate_kp_orbitals (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_band_structure.F | 303 CHARACTER(LEN=*), PARAMETER :: routineN = 'calculate_kp_orbitals', & argument
304 routineP = moduleN//':'//routineN
306 INTEGER :: i, ic, ik, ikk, ispin, ix, iy, iz, &
307 npoints
308 REAL(KIND=dp), DIMENSION(3) :: kpt_latt
309 REAL(KIND=dp), DIMENSION(3, 3) :: h_inv
310 TYPE(cell_type), POINTER :: cell
315 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
317 TYPE(mo_set_p_type), DIMENSION(:, :), POINTER :: mos
319 POINTER :: sab_nl
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_band_structure.F | 322 CHARACTER(LEN=*), PARAMETER :: routineN = 'calculate_kp_orbitals', & argument
323 routineP = moduleN//':'//routineN
325 INTEGER :: i, ic, ik, ikk, ispin, ix, iy, iz, &
326 npoints
327 REAL(KIND=dp), DIMENSION(3) :: kpt_latt
328 REAL(KIND=dp), DIMENSION(3, 3) :: h_inv
329 TYPE(cell_type), POINTER :: cell
334 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
336 TYPE(mo_set_p_type), DIMENSION(:, :), POINTER :: mos
338 POINTER :: sab_nl
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