Searched refs:exc_aux_fit (Results 1 – 14 of 14) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_energy_types.F | 33 exc_aux_fit, & component 165 qs_energy%exc_aux_fit = 0.0_dp
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H A D | admm_methods.F | 1517 … (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
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H A D | qs_ks_utils.F | 991 "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
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H A D | qs_ks_methods.F | 564 … 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 + &
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H A D | qs_scf_output.F | 394 exc_energy = energy%exc + energy%exc_aux_fit
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H A D | qs_force.F | 419 virial%pv_virial(dir, dir) = virial%pv_virial(dir, dir) - energy%exc_aux_fit
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H A D | mp2.F | 1203 energy%exc_aux_fit + energy%exc1_aux_fit) 1207 energy%exc_aux_fit = 0.0_dp
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_energy_types.F | 33 exc_aux_fit, & component 163 qs_energy%exc_aux_fit = 0.0_dp
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H A D | admm_methods.F | 1286 … (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
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H A D | qs_ks_utils.F | 989 "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
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H A D | qs_ks_methods.F | 558 … 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 + &
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H A D | qs_scf_output.F | 385 exc_energy = energy%exc + energy%exc_aux_fit
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H A D | qs_force.F | 413 virial%pv_virial(dir, dir) = virial%pv_virial(dir, dir) - energy%exc_aux_fit
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H A D | mp2.F | 1203 energy%total = energy%total - (energy%exc + energy%exc1 + energy%ex + energy%exc_aux_fit) 1207 energy%exc_aux_fit = 0.0_dp
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