Searched defs:qmmm_forces_with_gaussian (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qmmm_gpw_forces.F | 398 SUBROUTINE qmmm_forces_with_gaussian(rho, qmmm_env, mm_particles, & subroutine
417 CHARACTER(len=*), PARAMETER :: routineN = 'qmmm_forces_with_gaussian', & argument
418 routineP = moduleN//':'//routineN
420 INTEGER :: group, handle, i, igrid, j, k, &
421 kind_interp, me, ngrids, request, stat
422 INTEGER, DIMENSION(3) :: glb, gub, lb, ub
423 INTEGER, DIMENSION(:), POINTER :: pos_of_x
424 LOGICAL :: shells
425 REAL(KIND=dp), DIMENSION(:, :), POINTER :: tmp
426 TYPE(pw_p_type), DIMENSION(:), POINTER :: grids
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qmmm_gpw_forces.F | 398 SUBROUTINE qmmm_forces_with_gaussian(rho, qmmm_env, mm_particles, & subroutine
417 CHARACTER(len=*), PARAMETER :: routineN = 'qmmm_forces_with_gaussian', & argument
418 routineP = moduleN//':'//routineN
420 INTEGER :: group, handle, i, igrid, j, k, &
421 kind_interp, me, ngrids, request, stat
422 INTEGER, DIMENSION(3) :: glb, gub, lb, ub
423 INTEGER, DIMENSION(:), POINTER :: pos_of_x
424 LOGICAL :: shells
425 REAL(KIND=dp), DIMENSION(:, :), POINTER :: tmp
426 TYPE(pw_p_type), DIMENSION(:), POINTER :: grids
|