Searched refs:rho_tot_r (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qmmm_gpw_forces.F | 125 TYPE(pw_type), POINTER :: rho_tot_r, rho_tot_r2 local
136 NULLIFY (dft_control, ks_qmmm_env_loc, rho, pw_env, rho_tot_r, energy, Forces, &
210 CALL pw_pool_create_pw(auxbas_pool, rho_tot_r, &
216 CALL pw_transfer(rho_core%pw, rho_tot_r)
222 CALL pw_axpy(rho_tot_r2, rho_tot_r)
225 CALL pw_transfer(rho0_s_gs%pw, rho_tot_r)
232 CALL pw_transfer(rho_core%pw, rho_tot_r)
236 energy%qmmm_nu = pw_integral_ab(rho_tot_r, ks_qmmm_env_loc%v_qmmm_rspace%pw)
241 CALL pw_axpy(rho_r(ispin)%pw, rho_tot_r)
253 CALL qmmm_forces_with_gaussian(rho=rho_tot_r, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qmmm_gpw_forces.F | 125 TYPE(pw_type), POINTER :: rho_tot_r, rho_tot_r2 local
136 NULLIFY(dft_control, ks_qmmm_env_loc, rho, pw_env, rho_tot_r, energy, Forces,&
210 CALL pw_pool_create_pw(auxbas_pool,rho_tot_r,&
216 CALL pw_transfer(rho_core%pw,rho_tot_r)
222 CALL pw_axpy(rho_tot_r2,rho_tot_r)
225 CALL pw_transfer(rho0_s_gs%pw,rho_tot_r)
232 CALL pw_transfer(rho_core%pw,rho_tot_r)
241 CALL pw_axpy(rho_r(ispin)%pw,rho_tot_r)
253 CALL qmmm_forces_with_gaussian(rho=rho_tot_r,&
301 CALL qmmm_debug_forces(rho=rho_tot_r,&
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