Searched defs:qs_forces (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_force.F | 129 SUBROUTINE qs_forces(qs_env) subroutine
133 CHARACTER(len=*), PARAMETER :: routineN = 'qs_forces', routineP = moduleN//':'//routineN argument
135 … INTEGER :: after, dir, handle, i, iatom, ic, ikind, &
136 ispin, iw, natom, nkind, nspin, &
138 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of, natom_of_kind
139 LOGICAL :: has_unit_metric, omit_headers
142 TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit
145 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_aux_fit, matrix_p_mp2, matrix_s, &
146 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, matrix_w, matrix_w_mp2, rho_ao
150 TYPE(mo_set_p_type), DIMENSION(:), POINTER :: mos, mos_aux_fit
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_force.F | 128 SUBROUTINE qs_forces(qs_env) subroutine
132 CHARACTER(len=*), PARAMETER :: routineN = 'qs_forces', routineP = moduleN//':'//routineN argument
134 … INTEGER :: after, dir, handle, i, iatom, ic, ikind, &
135 ispin, iw, natom, nkind, nspin, &
137 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of, natom_of_kind
138 LOGICAL :: has_unit_metric, omit_headers
141 TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit
144 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_aux_fit, matrix_p_mp2, matrix_s, &
145 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, matrix_w, matrix_w_mp2, rho_ao
149 TYPE(mo_set_p_type), DIMENSION(:), POINTER :: mos, mos_aux_fit
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