/*
* Copyright 2009-2020 The VOTCA Development Team (http://www.votca.org)
*
* Licensed under the Apache License, Version 2.0 (the "License");
* you may not use this file except in compliance with the License.
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*
*/
#define BOOST_TEST_MAIN
#define BOOST_TEST_MODULE sigma_test
// Standard includes
#include <fstream>
// Third party includes
#include <boost/test/unit_test.hpp>
// VOTCA includes
#include <votca/tools/eigenio_matrixmarket.h>
// Local VOTCA includes
#include <libint2/initialize.h>
#include <votca/xtp/aobasis.h>
#include <votca/xtp/orbitals.h>
#include <votca/xtp/sigma_cda.h>
#include <votca/xtp/threecenter.h>
using namespace votca::xtp;
using namespace std;
BOOST_AUTO_TEST_SUITE(sigma_cda_test)
BOOST_AUTO_TEST_CASE(sigma_full) {
libint2::initialize();
Orbitals orbitals;
orbitals.QMAtoms().LoadFromFile(std::string(XTP_TEST_DATA_FOLDER) +
"/sigma_cda/molecule.xyz");
BasisSet basis;
basis.Load(std::string(XTP_TEST_DATA_FOLDER) + "/sigma_cda/3-21G.xml");
AOBasis aobasis;
aobasis.Fill(basis, orbitals.QMAtoms());
Eigen::VectorXd mo_energy = Eigen::VectorXd::Zero(17);
mo_energy << 0.0468207, 0.0907801, 0.0907801, 0.104563, 0.592491, 0.663355,
0.663355, 0.768373, 1.69292, 1.97724, 1.97724, 2.50877, 2.98732, 3.4418,
3.4418, 4.81084, 17.1838;
Eigen::MatrixXd MOs = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
std::string(XTP_TEST_DATA_FOLDER) + "/sigma_cda/MOs.mm");
Logger log;
TCMatrix_gwbse Mmn;
Mmn.Initialize(aobasis.AOBasisSize(), 0, 16, 0, 16);
Mmn.Fill(aobasis, aobasis, MOs);
RPA rpa(log, Mmn);
rpa.setRPAInputEnergies(mo_energy);
rpa.configure(4, 0, 16);
Sigma_CDA sigma(Mmn, rpa);
Sigma_CDA::options opt;
opt.homo = 4;
opt.qpmin = 0;
opt.qpmax = 16;
opt.rpamin = 0;
opt.rpamax = 16;
opt.quadrature_scheme = "legendre";
opt.order = 100;
opt.alpha = 1e-3;
sigma.configure(opt);
Eigen::MatrixXd x = sigma.CalcExchangeMatrix();
Eigen::MatrixXd x_ref = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
std::string(XTP_TEST_DATA_FOLDER) + "/sigma_cda/x_ref.mm");
bool check_x = x_ref.isApprox(x, 1e-4);
if (!check_x) {
cout << "Sigma X" << endl;
cout << x << endl;
cout << "Sigma X ref" << endl;
cout << x_ref << endl;
}
BOOST_CHECK_EQUAL(check_x, true);
sigma.PrepareScreening();
Eigen::MatrixXd c = sigma.CalcCorrelationOffDiag(mo_energy);
c.diagonal() = sigma.CalcCorrelationDiag(mo_energy);
Eigen::MatrixXd c_ref_diag = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
std::string(XTP_TEST_DATA_FOLDER) + "/sigma_cda/c_ref.mm");
bool check_c_diag = c.diagonal().isApprox(c_ref_diag.diagonal(), 1e-5);
if (!check_c_diag) {
cout << "Sigma C" << endl;
cout << c.diagonal() << endl;
cout << "Sigma C ref" << endl;
cout << c_ref_diag << endl;
}
BOOST_CHECK_EQUAL(check_c_diag, true);
libint2::finalize();
}
BOOST_AUTO_TEST_SUITE_END()