transition_densities.h

Go to the documentation of this file.

/*
 *            Copyright 2009-2022 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_TRANSITION_DENSITIES_H
#define VOTCA_XTP_TRANSITION_DENSITIES_H
 
// Standard includes
#include <memory>
 
// Local VOTCA includes
#include "logger.h"
#include "orbitals.h"
#include "qmstate.h"
 
namespace votca {
namespace xtp {
class TransitionDensities {
 public:
  TransitionDensities();
 
  TransitionDensities(Orbitals& orbitals1, Orbitals& orbitals2, Logger* log)
      : orbitals1_(orbitals1), orbitals2_(orbitals2), log_(log) {};
 
  void configure();
 
  Eigen::MatrixXd Matrix(QMState state1, QMState state2);
 
 private:
  Orbitals& orbitals1_;
  Orbitals& orbitals2_;
  Logger* log_;
 
  AOBasis dftbasis_;
 
  Index bse_cmax_;
  Index bse_cmin_;
  Index bse_vmax_;
  Index bse_vmin_;
  Index bse_vtotal_;
  Index bse_ctotal_;
  Index basissize_;
 
  Eigen::MatrixXd occlevels1_;
  Eigen::MatrixXd virtlevels1_;
 
  Eigen::MatrixXd occlevels2_;
  Eigen::MatrixXd virtlevels2_;
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_TRANSITION_DENSITIES_H