dftgwbse.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_DFTGWBSE_H
#define VOTCA_XTP_DFTGWBSE_H
 
// Standard includes
#include <cstdio>
 
// Local VOTCA includes
#include "votca/xtp/logger.h"
#include "votca/xtp/qmtool.h"
 
namespace votca {
namespace xtp {
 
class DftGwBse final : public QMTool {
 public:
  DftGwBse() = default;
 
  ~DftGwBse() = default;
 
  std::string Identify() const { return "dftgwbse"; }
 
 protected:
  void ParseOptions(const tools::Property &user_options);
  bool Run();
 
 private:
  std::string guess_file_;
  // Separate from guess_file_ above: guess_file_ loads BOTH geometry
  // and MOs from the same .orb checkpoint (via Orbitals::ReadFromCpt),
  // which cannot represent "new geometry, but warm-started MOs from a
  // previous, different geometry" -- exactly what a geometry
  // optimization needs between steps. moguess_file_ loads ONLY the
  // MOs from a separate .orb file, leaving the geometry itself to come
  // from xyzfile_ as usual. See this class's own Run() for how the
  // two are combined.
  std::string moguess_file_;
  std::string mpsfile_;
 
  std::string xyzfile_;
  std::string xml_output_;    // .xml output
  std::string archive_file_;  // .orb file to parse to
 
  tools::Property package_options_;
  tools::Property gwbseengine_options_;
  tools::Property geoopt_options_;
 
  Logger log_;
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_DFTGWBSE_H