grid_containers.h

Go to the documentation of this file.

/*
 *            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.
 *
 */
 
#pragma once
#ifndef VOTCA_XTP_GRID_CONTAINERS_H
#define VOTCA_XTP_GRID_CONTAINERS_H
 
// Local VOTCA includes
#include "eigen.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