Searched defs:pwdft_calc_energy_force (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | pwdft_environment.F | 214 SUBROUTINE pwdft_calc_energy_force(pwdft_env, calculate_forces, calculate_stress) subroutine
218 CHARACTER(len=*), PARAMETER :: routineN = 'pwdft_calc_energy_force', & argument
219 routineP = moduleN//':'//routineN
221 INTEGER :: handle, iatom, iw, natom
222 REAL(KIND=dp), DIMENSION(1:3, 1:3) :: stress
223 REAL(KIND=dp), DIMENSION(:, :), POINTER :: force
224 TYPE(cell_type), POINTER :: my_cell
225 TYPE(cp_logger_type), POINTER :: logger
226 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
227 TYPE(qs_subsys_type), POINTER :: qs_subsys
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | pwdft_environment.F | 214 SUBROUTINE pwdft_calc_energy_force(pwdft_env, calculate_forces, calculate_stress) subroutine
218 CHARACTER(len=*), PARAMETER :: routineN = 'pwdft_calc_energy_force', & argument
219 routineP = moduleN//':'//routineN
221 INTEGER :: handle, iatom, iw, natom
222 REAL(KIND=dp), DIMENSION(1:3, 1:3) :: stress
223 REAL(KIND=dp), DIMENSION(:, :), POINTER :: force
224 TYPE(cell_type), POINTER :: my_cell
225 TYPE(cp_logger_type), POINTER :: logger
226 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
227 TYPE(qs_subsys_type), POINTER :: qs_subsys
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