/*
* 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.
* You may obtain a copy of the License at
*
* 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.
*
*/
// Local VOTCA includes
#include "votca/xtp/amplitude_integration.h"
#include "votca/xtp/aopotential.h"
namespace votca {
namespace xtp {
template <class Grid>
std::vector<std::vector<double> >
AmplitudeIntegration<Grid>::IntegrateAmplitude(
const Eigen::VectorXd& amplitude) {
auto result = SetupAmplitudeContainer();
#pragma omp parallel for schedule(guided)
for (Index i = 0; i < _grid.getBoxesSize(); ++i) {
const GridBox& box = _grid[i];
if (!box.Matrixsize()) {
continue;
}
const Eigen::VectorXd amplitude_here = box.ReadFromBigVector(amplitude);
const std::vector<Eigen::Vector3d>& points = box.getGridPoints();
const std::vector<double>& weights = box.getGridWeights();
// iterate over gridpoints
for (Index p = 0; p < box.size(); p++) {
Eigen::VectorXd ao = box.CalcAOValues(points[p]);
result[i][p] = weights[p] * amplitude_here.dot(ao);
}
}
return result;
}
template <class Grid>
std::vector<std::vector<double> >
AmplitudeIntegration<Grid>::SetupAmplitudeContainer() {
std::vector<std::vector<double> > amplitudes =
std::vector<std::vector<double> >(_grid.getBoxesSize());
for (Index i = 0; i < _grid.getBoxesSize(); i++) {
amplitudes[i] = std::vector<double>(_grid[i].size(), 0.0);
}
return amplitudes;
}
template class AmplitudeIntegration<Regular_Grid>;
} // namespace xtp
} // namespace votca