/*
* Copyright 2009-2019 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.
*
*/
#pragma once
#ifndef VOTCA_XTP_GRIDBOX_H
#define VOTCA_XTP_GRIDBOX_H
#include <votca/xtp/aoshell.h>
#include <votca/xtp/grid_containers.h>
namespace votca {
namespace xtp {
struct GridboxRange {
Index start;
Index size;
};
class GridBox {
public:
void FindSignificantShells(const AOBasis& basis);
Eigen::VectorXd CalcAOValue_and_Grad(Eigen::MatrixX3d& ao_grad,
const Eigen::Vector3d& point) const;
Eigen::VectorXd CalcAOValues(const Eigen::Vector3d& pos) const;
const std::vector<Eigen::Vector3d>& getGridPoints() const { return grid_pos; }
const std::vector<double>& getGridWeights() const { return weights; }
const std::vector<const AOShell*>& getShells() const {
return significant_shells;
}
const std::vector<GridboxRange>& getAOranges() const { return aoranges; }
Index size() const { return Index(grid_pos.size()); }
Index Shellsize() const { return Index(significant_shells.size()); }
Index Matrixsize() const { return matrix_size; }
void addGridBox(const GridBox& box) {
grid_pos.insert(grid_pos.end(), box.grid_pos.begin(), box.grid_pos.end());
weights.insert(weights.end(), box.weights.begin(), box.weights.end());
return;
}
void addGridPoint(const GridContainers::Cartesian_gridpoint& point) {
grid_pos.push_back(point.grid_pos);
weights.push_back(point.grid_weight);
};
void addShell(const AOShell* shell) {
significant_shells.push_back(shell);
matrix_size += shell->getNumFunc();
};
void PrepareForIntegration();
Eigen::MatrixXd ReadFromBigMatrix(const Eigen::MatrixXd& bigmatrix) const;
Eigen::VectorXd ReadFromBigVector(const Eigen::VectorXd& bigvector) const;
void AddtoBigMatrix(Eigen::MatrixXd& bigmatrix,
const Eigen::MatrixXd& smallmatrix) const;
static bool compareGridboxes(GridBox& box1, GridBox& box2) {
if (box1.Matrixsize() != box2.Matrixsize()) {
return false;
}
if (box1.Shellsize() != box2.Shellsize()) {
return false;
}
for (Index i = 0; i < Index(box1.significant_shells.size()); ++i) {
if (box1.significant_shells[i] != box2.significant_shells[i]) {
return false;
}
}
return true;
}
private:
Index matrix_size = 0;
std::vector<GridboxRange> aoranges;
std::vector<GridboxRange> ranges;
std::vector<GridboxRange> inv_ranges;
std::vector<Eigen::Vector3d> grid_pos;
std::vector<const AOShell*> significant_shells;
std::vector<double> weights;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_GRIDBOX_H