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Merge branch 'spin_orbit_coupling' into 'master'
Spin orbit coupling See merge request npneq/inq!1176
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Submodule pseudopod
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| /* -*- indent-tabs-mode: t -*- */ | ||
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| // Copyright (C) 2019-2023 Lawrence Livermore National Security, LLC., Xavier Andrade, Alfredo A. Correa | ||
| // | ||
| // This Source Code Form is subject to the terms of the Mozilla Public | ||
| // License, v. 2.0. If a copy of the MPL was not distributed with this | ||
| // file, You can obtain one at https://mozilla.org/MPL/2.0/. | ||
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| #include <inq/inq.hpp> | ||
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| int main(int argc, char ** argv){ | ||
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| using namespace inq; | ||
| using namespace inq::magnitude; | ||
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| utils::match energy_match(3.0e-5); | ||
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| systems::ions ions(systems::cell::cubic(10.0_b).finite()); | ||
| ions.species_list().pseudopotentials() = pseudo::set_id::pseudodojo_rel_pbe(); | ||
| // ions.species_list().insert(ionic::species("Xe").pseudo_file(config::path::unit_tests_data() + "Xe_fr.UPF.gz")); | ||
| ions.insert("Xe", {0.0_b, 0.0_b, 0.0_b}); | ||
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| systems::electrons electrons(ions, options::electrons{}.cutoff(40.0_Ha).spin_non_collinear().extra_states(3)); | ||
| ground_state::initial_guess(ions, electrons); | ||
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| //we use LDA for now since PBE has some convergence issues | ||
| auto result = ground_state::calculate(ions, electrons, options::theory{}.lda(), options::ground_state{}.energy_tolerance(1e-8_Ha)); | ||
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| auto all_eigenvalues = parallel::gather(+electrons.eigenvalues().flatted(), electrons.kpin_states_comm(), 0); | ||
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| if(electrons.kpin_states_comm().root()){ | ||
| energy_match.check("eigenvalue 0", all_eigenvalues[ 0], -0.712820889809); | ||
| energy_match.check("eigenvalue 1", all_eigenvalues[ 1], -0.712820889809); | ||
| energy_match.check("eigenvalue 2", all_eigenvalues[ 2], -0.322520169668); | ||
| energy_match.check("eigenvalue 3", all_eigenvalues[ 3], -0.322520169668); | ||
| energy_match.check("eigenvalue 4", all_eigenvalues[ 4], -0.277257682172); | ||
| energy_match.check("eigenvalue 5", all_eigenvalues[ 5], -0.277257682172); | ||
| energy_match.check("eigenvalue 6", all_eigenvalues[ 6], -0.277257669711); | ||
| energy_match.check("eigenvalue 7", all_eigenvalues[ 7], -0.277257669711); | ||
| energy_match.check("eigenvalue 8", all_eigenvalues[ 8], -0.063230692730); | ||
| energy_match.check("eigenvalue 9", all_eigenvalues[ 9], -0.063230692417); | ||
| energy_match.check("eigenvalue 10", all_eigenvalues[10], 0.046161112021); | ||
| } | ||
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| energy_match.check("total energy", result.energy.total(), -18.661808075647); | ||
| energy_match.check("kinetic energy", result.energy.kinetic(), 4.169408422510); | ||
| energy_match.check("eigenvalues", result.energy.eigenvalues(), -3.179712822721); | ||
| energy_match.check("Hartree energy", result.energy.hartree(), 13.167234189885); | ||
| energy_match.check("external energy", result.energy.external(), -32.516230615704); | ||
| energy_match.check("non-local energy", result.energy.non_local(), 2.758847694594); | ||
| energy_match.check("XC energy", result.energy.xc(), -6.241067766933); | ||
| energy_match.check("XC density integral", result.energy.nvxc(), -3.926206703892); | ||
| energy_match.check("HF exchange energy", result.energy.exact_exchange(), 0.000000000000); | ||
| energy_match.check("ion-ion energy", result.energy.ion(), 0.000000000000); | ||
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| return energy_match.fail(); | ||
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| } |