aogaussiansites.h

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/*
 *            Copyright 2009-2026 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_AOGAUSSIANSITES_H
#define VOTCA_XTP_AOGAUSSIANSITES_H
 
// Standard includes
#include <vector>
 
// Local VOTCA includes
#include "aobasis.h"
#include "eigen.h"
 
namespace votca {
namespace xtp {

class AOGaussianSites {
 public:
  struct Source {
    Eigen::Vector3d pos;
    double width;
    double charge;
    Eigen::Vector3d dipole;
  };

  static Eigen::MatrixXd Potential(const AOBasis& basis,
                                   const std::vector<Source>& sources);

  static Eigen::MatrixXd PotentialAndGradientAt(
      const AOBasis& basis, const Eigen::MatrixXd& D,
      const std::vector<Eigen::Vector3d>& points,
      const std::vector<double>& widths);
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_AOGAUSSIANSITES_H