/*
* 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_GRID_CONTAINERS_H
#define VOTCA_XTP_GRID_CONTAINERS_H
#include <votca/xtp/aobasis.h>
namespace votca {
namespace xtp {
class GridContainers {
public:
// containers for radial grids per element
struct radial_grid {
Eigen::VectorXd radius;
Eigen::VectorXd weight;
};
std::map<std::string, radial_grid> radial_grids;
// containers for spherical grids on a unit sphere per element
struct spherical_grid {
Eigen::VectorXd theta;
Eigen::VectorXd phi;
Eigen::VectorXd weight;
};
std::map<std::string, spherical_grid> spherical_grids;
// container for cartesian grid points and weights
struct Cartesian_gridpoint {
Eigen::Vector3d grid_pos; // bohr
double grid_weight;
};
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_GRID_CONTAINERS_H