Searched defs:qmmm_forces (Results 1 – 4 of 4) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qmmm_gpw_forces.F | 110 CHARACTER(len=*), PARAMETER :: routineN = 'qmmm_forces', routineP = moduleN//':'//routineN argument
112 … INTEGER :: handle, iatom, image_IndMM, Imm, IndMM, &
113 ispin, iw
114 LOGICAL :: gapw, need_f, periodic
115 REAL(KIND=dp), DIMENSION(:, :), POINTER :: Forces, Forces_added_charges, &
117 TYPE(cp_logger_type), POINTER :: logger
121 TYPE(pw_p_type), DIMENSION(:), POINTER :: rho_r
122 TYPE(pw_p_type), POINTER :: rho0_s_gs, rho_core
125 TYPE(pw_type), POINTER :: rho_tot_r, rho_tot_r2
128 TYPE(qs_rho_type), POINTER :: rho
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qmmm_gpw_forces.F | 110 CHARACTER(len=*), PARAMETER :: routineN = 'qmmm_forces', routineP = moduleN//':'//routineN argument
112 … INTEGER :: handle, iatom, image_IndMM, Imm, IndMM, &
113 ispin, iw
114 LOGICAL :: gapw, need_f, periodic
115 REAL(KIND=dp), DIMENSION(:, :), POINTER :: Forces, Forces_added_charges, &
117 TYPE(cp_logger_type), POINTER :: logger
121 TYPE(pw_p_type), DIMENSION(:), POINTER :: rho_r
122 TYPE(pw_p_type), POINTER :: rho0_s_gs, rho_core
125 TYPE(pw_type), POINTER :: rho_tot_r, rho_tot_r2
128 TYPE(qs_rho_type), POINTER :: rho
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qmmm/ |
| H A D | qmmm_main.F | 1 subroutine qmmm_forces(inrtdb,mwm,nwm,mwa,nwa,iwz,xw,fw, subroutine
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/qmmm/ |
| H A D | qmmm_main.F | 1 subroutine qmmm_forces(inrtdb,mwm,nwm,mwa,nwa,iwz,xw,fw, subroutine
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