/*
* 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() { return "spectrum"; }
protected:
void ParseOptions(const tools::Property& user_options);
bool Run();
private:
std::string _orbfile;
std::string _output_file = "spectrum.dat";
Logger _log;
void CheckContent(const Orbitals& _orbitals);
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