Searched defs:qs_efg_calc (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_electric_field_gradient.F | 92 CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_efg_calc', routineP = moduleN//':'//routineN argument
95 … INTEGER :: aint_precond, handle, i, iat, iatom, ij, &
96 ikind, j, max_iter, natom, natomkind, &
97 nkind, nspins, precond_kind, unit_nr
99 LOGICAL :: efg_debug, efg_interpolation, gapw, &
100 paw_atom, smoothing, success
101 REAL(KIND=dp) :: chk_spl, ecut, efg_units, efg_val, &
102 ehartree, eps_r, eps_x, f1, f2, sigma
105 REAL(KIND=dp), DIMENSION(3) :: eigenvalues, ra
116 TYPE(pw_p_type), DIMENSION(:), POINTER :: dvr2, dvspl
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_electric_field_gradient.F | 92 CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_efg_calc', routineP = moduleN//':'//routineN argument
95 … INTEGER :: aint_precond, handle, i, iat, iatom, ij, &
96 ikind, j, max_iter, natom, natomkind, &
97 nkind, nspins, precond_kind, unit_nr
99 LOGICAL :: efg_debug, efg_interpolation, gapw, &
100 paw_atom, smoothing, success
101 REAL(KIND=dp) :: chk_spl, ecut, efg_units, efg_val, &
102 ehartree, eps_r, eps_x, f1, f2, sigma
105 REAL(KIND=dp), DIMENSION(3) :: eigenvalues, ra
116 TYPE(pw_p_type), DIMENSION(:), POINTER :: dvr2, dvspl
[all …]
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