ewaldparameters.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_EWALDPARAMETERS_H
#define VOTCA_XTP_EWALDPARAMETERS_H
 
// Standard includes
#include <string>
 
// Local VOTCA includes
#include "votca/xtp/checkpoint.h"
#include "votca/xtp/eigen.h"
#include "votca/xtp/ewaldshapecorrection.h"
 
namespace votca {
namespace xtp {

struct EwaldParameters {
  double alpha = 0.0;  // bohr^-1
  double k_max = 0.0;  // bohr^-1
  double r_min = 0.0;  // bohr
  double field_tol = 0.0;
  double thole_a = 0.0;
  double screening_factor = 0.0;  // dimensionless
  EwaldShape shape = EwaldShape::Cube;
  Eigen::Matrix3d box = Eigen::Matrix3d::Zero();
 
  void WriteToCpt(CheckpointWriter& w) const;
  void ReadFromCpt(CheckpointReader& r);
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_EWALDPARAMETERS_H