/*
* 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.
*
*/
#include <libint2/initialize.h>
#define BOOST_TEST_MAIN
#define BOOST_TEST_MODULE threecenter_dft_test
// Third party includes
#include <boost/test/unit_test.hpp>
// VOTCA includes
#include <votca/tools/eigenio_matrixmarket.h>
#include <votca/tools/tokenizer.h>
// Local VOTCA includes
#include <votca/xtp/aobasis.h>
#include <votca/xtp/qmmolecule.h>
#include <votca/xtp/threecenter.h>
using namespace votca::xtp;
using namespace votca;
BOOST_AUTO_TEST_SUITE(threecenter_dft_test)
BOOST_AUTO_TEST_CASE(small_basis) {
libint2::initialize();
QMMolecule mol(" ", 0);
mol.LoadFromFile(std::string(XTP_TEST_DATA_FOLDER) +
"/threecenter_dft/molecule.xyz");
BasisSet basis;
basis.Load(std::string(XTP_TEST_DATA_FOLDER) + "/threecenter_dft/3-21G.xml");
AOBasis aobasis;
aobasis.Fill(basis, mol);
TCMatrix_dft threec;
threec.Fill(aobasis, aobasis);
Eigen::MatrixXd Ref0 = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
std::string(XTP_TEST_DATA_FOLDER) + "/threecenter_dft/Ref0.mm");
Eigen::MatrixXd Ref4 = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
std::string(XTP_TEST_DATA_FOLDER) + "/threecenter_dft/Ref4.mm");
bool check_three1 = Ref0.isApprox(threec[0].FullMatrix(), 0.00001);
if (!check_three1) {
std::cout << "Res0" << std::endl;
std::cout << threec[0].FullMatrix() << std::endl;
std::cout << "0_ref" << std::endl;
std::cout << Ref0 << std::endl;
}
BOOST_CHECK_EQUAL(check_three1, true);
bool check_three2 = Ref4.isApprox(threec[4].FullMatrix(), 0.00001);
if (!check_three2) {
std::cout << "Res4" << std::endl;
std::cout << threec[4].FullMatrix() << std::endl;
std::cout << "4_ref" << std::endl;
std::cout << Ref4 << std::endl;
}
BOOST_CHECK_EQUAL(check_three2, true);
libint2::finalize();
}
/*BOOST_AUTO_TEST_CASE(large_l_test) {
QMMolecule mol("C", 0);
mol.LoadFromFile(std::string(XTP_TEST_DATA_FOLDER) +
"/threecenter_dft/C2.xyz");
BasisSet basisset;
basisset.Load(std::string(XTP_TEST_DATA_FOLDER) + "/threecenter_dft/G.xml");
AOBasis dftbasis;
dftbasis.Fill(basisset, mol);
BasisSet auxbasisset;
auxbasisset.Load(std::string(XTP_TEST_DATA_FOLDER) +
"/threecenter_dft/I.xml");
AOBasis auxbasis;
auxbasis.Fill(auxbasisset, mol);
TCMatrix_dft threec;
threec.Fill(auxbasis, dftbasis);
// we only test half of it because it gets a bit big
std::array<Eigen::MatrixXd, 4> ref;
std::array<std::string, 4> ref_string;
std::array<int, 4> indeces = {0, 1, 3, 12};
for (Index i = 0; i < 4; i++) {
ref[i] = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
std::string(XTP_TEST_DATA_FOLDER) + "/threecenter_dft/RefList" +
std::to_string(i) + ".mm");
}
for (Index i = 0; i < 4; i++) {
bool check = ref[i].isApprox(threec[indeces[i]].FullMatrix(), 1e-5);
BOOST_CHECK_EQUAL(check, true);
if (!check) {
std::cout << "ref " << indeces[i] << std::endl;
std::cout << ref[i] << std::endl;
std::cout << "result " << indeces[i] << std::endl;
std::cout << threec[indeces[i]].FullMatrix() << std::endl;
}
}
} */
BOOST_AUTO_TEST_SUITE_END()