/*
* 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 vxc_grid_test
// Standard includes
#include <fstream>
// Third party includes
#include <boost/test/unit_test.hpp>
// Local VOTCA includes
#include "votca/xtp/orbitals.h"
#include "votca/xtp/vxc_grid.h"
#include <libint2/initialize.h>
using namespace votca::xtp;
using namespace std;
BOOST_AUTO_TEST_SUITE(vxc_grid_test)
AOBasis CreateBasis(const QMMolecule& mol) {
BasisSet basis;
basis.Load(std::string(XTP_TEST_DATA_FOLDER) + "/vxc_grid/3-21G.xml");
AOBasis aobasis;
aobasis.Fill(basis, mol);
return aobasis;
}
BOOST_AUTO_TEST_CASE(vxc_grid_build) {
libint2::initialize();
QMMolecule mol("none", 0);
mol.LoadFromFile(std::string(XTP_TEST_DATA_FOLDER) +
"/vxc_grid/molecule.xyz");
AOBasis aobasis = CreateBasis(mol);
Vxc_Grid grid;
grid.GridSetup("medium", mol, aobasis);
BOOST_CHECK_EQUAL(grid.getGridSize(), grid.getGridpoints().size());
BOOST_CHECK_EQUAL(grid.getGridSize(), 53404);
BOOST_CHECK_EQUAL(grid.getBoxesSize(), 51);
libint2::finalize();
}
BOOST_AUTO_TEST_SUITE_END()