/*
* 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 aomatrix3d_test
// Third party includes
#include <boost/test/unit_test.hpp>
#include <votca/tools/eigenio_matrixmarket.h>
// Local VOTCA includes
#include "votca/xtp/aomatrix.h"
#include "votca/xtp/orbitals.h"
#include <libint2/initialize.h>
using namespace votca::xtp;
using namespace votca;
using namespace std;
BOOST_AUTO_TEST_SUITE(aomatrix3d_test)
BOOST_AUTO_TEST_CASE(aomatrices_dipole_test) {
libint2::initialize();
Orbitals orbitals;
orbitals.QMAtoms().LoadFromFile(std::string(XTP_TEST_DATA_FOLDER) +
"/aomatrix3d/molecule.xyz");
BasisSet basis;
basis.Load(std::string(XTP_TEST_DATA_FOLDER) + "/aomatrix3d/3-21G.xml");
AOBasis aobasis;
aobasis.Fill(basis, orbitals.QMAtoms());
AODipole dip;
dip.Fill(aobasis);
std::array<Eigen::MatrixXd, 3> dip_ref;
for (unsigned i = 0; i < dip_ref.size(); i++) {
dip_ref[i] = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
std::string(XTP_TEST_DATA_FOLDER) + "/aomatrix3d/dip_ref" +
std::to_string(i) + ".mm");
}
for (unsigned i = 0; i < dip_ref.size(); i++) {
bool check_dip = dip.Matrix()[i].isApprox(dip_ref[i], 0.0001);
BOOST_CHECK_EQUAL(check_dip, true);
if (!check_dip) {
cout << "ref" << i << endl;
cout << dip_ref[i] << endl;
cout << "result" << i << endl;
cout << dip.Matrix()[i] << endl;
}
}
// Now the same computation with a non zero center
Eigen::Vector3d center;
center << 1.71, 2.34, 3.54;
dip.setCenter(center);
dip.Fill(aobasis);
for (unsigned i = 0; i < dip_ref.size(); i++) {
dip_ref[i] = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
std::string(XTP_TEST_DATA_FOLDER) + "/aomatrix3d/dip_ref" +
std::to_string(i) + "_nonzero.mm");
}
for (unsigned i = 0; i < dip_ref.size(); i++) {
bool check_nonzero_center = dip.Matrix()[i].isApprox(dip_ref[i], 0.0001);
BOOST_CHECK_EQUAL(check_nonzero_center, true);
if (!check_nonzero_center) {
cout << "ref" << i << endl;
cout << dip_ref[i] << endl;
cout << "result" << i << endl;
cout << dip.Matrix()[i] << endl;
}
}
libint2::finalize();
}
BOOST_AUTO_TEST_CASE(large_l_test) {
libint2::initialize();
QMMolecule mol("C", 0);
mol.LoadFromFile(std::string(XTP_TEST_DATA_FOLDER) + "/aomatrix3d/C2.xyz");
BasisSet basisset;
basisset.Load(std::string(XTP_TEST_DATA_FOLDER) + "/aomatrix3d/G.xml");
AOBasis dftbasis;
dftbasis.Fill(basisset, mol);
AODipole dip;
dip.Fill(dftbasis);
std::array<Eigen::MatrixXd, 3> dip_ref;
for (unsigned i = 0; i < dip_ref.size(); i++) {
dip_ref[i] = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
std::string(XTP_TEST_DATA_FOLDER) + "/aomatrix3d/dip_ref_large_" +
std::to_string(i) + ".mm");
}
for (unsigned i = 0; i < dip_ref.size(); i++) {
bool check_dip = dip.Matrix()[i].isApprox(dip_ref[i], 0.0001);
BOOST_CHECK_EQUAL(check_dip, true);
if (!check_dip) {
cout << "ref" << i << endl;
cout << dip_ref[i] << endl;
cout << "result" << i << endl;
cout << dip.Matrix()[i] << endl;
}
}
libint2::finalize();
}
BOOST_AUTO_TEST_SUITE_END()