spectrum.h

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/*
 *            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_SPECTRUM_H
#define VOTCA_XTP_SPECTRUM_H
 
// Standard includes
#include <cstdio>
 
// Local VOTCA includes
#include "votca/xtp/logger.h"
#include "votca/xtp/qmstate.h"
#include "votca/xtp/qmtool.h"
 
namespace votca {
namespace xtp {
class Orbitals;
 
class Spectrum final : public QMTool {
 public:
  Spectrum() = default;
 
  ~Spectrum() = default;
 
  std::string Identify() const { return "spectrum"; }
 
 protected:
  void ParseOptions(const tools::Property& user_options);
  bool Run();
 
 private:
  std::string orbfile_;
  std::string output_file_ = "spectrum.dat";
 
  Logger log_;
 
  double evtonm(double eV);
  double evtoinvcm(double eV);
  double nmtoinvcm(double nm);
  double invcmtonm(double invcm);
  double nmtoev(double nm);
 
  double lower_ = 0.0;  // in eV
  double upper_;        // in eV
  Index n_pt_ = 100;
 
  Index minexc_ = 0;
  Index maxexc_ = std::numeric_limits<Index>::max();
 
  double fwhm_;  // in eV
  double shiftby_ = 0.0;
 
  std::string spectrum_type_ = "energy";
  // lineshape functions
  double Gaussian(double x, double center, double fwhm);
  double Lorentzian(double x, double center, double fwhm);
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_SPECTRUM_H