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Searched refs:exc_aux_fit (Results 1 – 14 of 14) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_energy_types.F33 exc_aux_fit, & component
165 qs_energy%exc_aux_fit = 0.0_dp
H A Dadmm_methods.F1517 … (energy%ex + energy%exc_aux_fit + energy%exc1_aux_fit) &
1537 … (2.0_dp/3.0_dp*(energy%exc_aux_fit + energy%exc1_aux_fit) - &
1597 energy%exc_aux_fit = 0.0_dp
1601 … energy%exc_aux_fit = energy%exc_aux_fit + (admm_env%gsi(ispin))**2.0_dp*ener_x(ispin)
1606 energy%exc_aux_fit = (admm_env%gsi(1))**2.0_dp*energy%exc_aux_fit
1613 energy%exc_aux_fit = 0.0_dp
1616 … energy%exc_aux_fit = energy%exc_aux_fit + (admm_env%gsi(ispin))**(2.0_dp/3.0_dp)*ener_x(ispin)
1620 energy%exc_aux_fit = (admm_env%gsi(1))**(2.0_dp/3.0_dp)*energy%exc_aux_fit
H A Dqs_ks_utils.F991 "Wfn fit exchange-correlation energy: ", energy%exc_aux_fit
1007 … "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
1012 … "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
1018 "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
H A Dqs_ks_methods.F564 … vxc_rho=v_rspace_new_aux_fit, vxc_tau=v_tau_rspace_aux_fit, exc=energy%exc_aux_fit, &
632 virial%pv_exc(idir, idir) = virial%pv_exc(idir, idir) - energy%exc_aux_fit
884 energy%ee_core + energy%exc_aux_fit + energy%image_charge + &
H A Dqs_scf_output.F394 exc_energy = energy%exc + energy%exc_aux_fit
H A Dqs_force.F419 virial%pv_virial(dir, dir) = virial%pv_virial(dir, dir) - energy%exc_aux_fit
H A Dmp2.F1203 energy%exc_aux_fit + energy%exc1_aux_fit)
1207 energy%exc_aux_fit = 0.0_dp
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_energy_types.F33 exc_aux_fit, & component
163 qs_energy%exc_aux_fit = 0.0_dp
H A Dadmm_methods.F1286 … (energy%ex + energy%exc_aux_fit)/(admm_env%n_large_basis(ispin))
1303 … (2.0_dp/3.0_dp*energy%exc_aux_fit - trace_tmp_two))/ &
1363 energy%exc_aux_fit = 0.0_dp
1366 … energy%exc_aux_fit = energy%exc_aux_fit + (admm_env%gsi(ispin))**2.0_dp*ener_x(ispin)
1370 energy%exc_aux_fit = (admm_env%gsi(1))**2.0_dp*energy%exc_aux_fit
1376 energy%exc_aux_fit = 0.0_dp
1378 … energy%exc_aux_fit = energy%exc_aux_fit + (admm_env%gsi(ispin))**(2.0_dp/3.0_dp)*ener_x(ispin)
1381 energy%exc_aux_fit = (admm_env%gsi(1))**(2.0_dp/3.0_dp)*energy%exc_aux_fit
H A Dqs_ks_utils.F989 "Wfn fit exchange-correlation energy: ", energy%exc_aux_fit
1001 … "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
1006 … "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
1012 "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
H A Dqs_ks_methods.F558 … vxc_rho=v_rspace_new_aux_fit, vxc_tau=v_tau_rspace_aux_fit, exc=energy%exc_aux_fit, &
617 virial%pv_exc(idir, idir) = virial%pv_exc(idir, idir) - energy%exc_aux_fit
864 energy%ee_core + energy%exc_aux_fit + energy%image_charge + &
H A Dqs_scf_output.F385 exc_energy = energy%exc + energy%exc_aux_fit
H A Dqs_force.F413 virial%pv_virial(dir, dir) = virial%pv_virial(dir, dir) - energy%exc_aux_fit
H A Dmp2.F1203 energy%total = energy%total - (energy%exc + energy%exc1 + energy%ex + energy%exc_aux_fit)
1207 energy%exc_aux_fit = 0.0_dp