diabatwriter.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_DIABATWRITER_H
#define VOTCA_XTP_DIABATWRITER_H
 
// Standard includes
#include <ostream>
#include <string>
 
// Local VOTCA includes
#include "votca/xtp/orbitals.h"
#include "votca/xtp/qmstate.h"
 
namespace votca {
namespace xtp {

class DiabatWriter {
 public:
  void WriteFile(const std::string& filename, const Orbitals& orbitals,
                 QMStateType type, Index nstates = -1) const;
 
  void Write(std::ostream& out, const Orbitals& orbitals, QMStateType type,
             Index nstates = -1) const;

  static constexpr const char* FormatIdentifier =
      "# Information of wavefunction generated by Diabat 2.0";
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_DIABATWRITER_H