xtpdft.h

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/*
 *            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_XTPDFT_H
#define VOTCA_XTP_XTPDFT_H
 
// Standard includes
#include <memory>
#include <string>
 
// Local VOTCA includes
#include "votca/xtp/dftengine.h"
#include "votca/xtp/orbitals.h"
#include "votca/xtp/orbreorder.h"
#include "votca/xtp/polarsite.h"
#include "votca/xtp/qmpackage.h"
 
namespace votca {
namespace xtp {

 
class XTPDFT final : public QMPackage {
 public:
  std::string getPackageName() const final { return "xtp"; }
 
  bool WriteInputFile(const Orbitals& orbitals) final;
 
  bool RunDFT() final;
 
  bool RunActiveDFT() final;
 
  void setSetupCache(std::shared_ptr<DFTSetupCache> cache) final {
    setup_cache_ = std::move(cache);
  }
 
  void setSCFToleranceFloor(double energy, double error) final {
    scf_energy_floor_ = energy;
    scf_error_floor_ = error;
  }
 
  void CleanUp() final;
 
  bool CheckLogFile();
 
  bool ParseLogFile(Orbitals& orbitals) final;
 
  bool ParseMOsFile(Orbitals& orbitals) final;
 
  StaticSegment GetCharges() const final {
    throw std::runtime_error(
        "If you want partial charges just run the 'partialcharges' calculator");
  }

  Eigen::Matrix3d GetPolarizability() const final;
 
 protected:
  void ParseSpecificOptions(const tools::Property& options) final;
  const std::array<Index, 49>& ShellMulitplier() const final {
    return multipliers_;
  }
  const std::array<Index, 49>& ShellReorder() const final {
    return reorderList_;
  }
 
 private:
  // clang-format off
  std::array<Index,49>  multipliers_={{
            1, //s
            1,1,1, //p
            1,1,1,1,1, //d
            1,1,1,1,1,1,1, //f 
            1,1,1,1,1,1,1,1,1, //g
            1,1,1,1,1,1,1,1,1,1,1, //h
            1,1,1,1,1,1,1,1,1,1,1,1,1 //i
  }};
  std::array<Index,49>  reorderList_={{
            0, //s
            0,0,0, //p
            0,0,0,0,0, //d
            0,0,0,0,0,0,0, //f 
            0,0,0,0,0,0,0,0,0, //g
            0,0,0,0,0,0,0,0,0,0,0, //h
            0,0,0,0,0,0,0,0,0,0,0,0,0, //i
            }};
  // clang-format on
 
  void WriteChargeOption() final { return; }
  tools::Property xtpdft_options_;
  // setup kept between runs (QM/MM iterations) by the caller; may be empty
  std::shared_ptr<DFTSetupCache> setup_cache_;
  double scf_energy_floor_ = 0.0;
  double scf_error_floor_ = 0.0;
 
  Orbitals orbitals_;
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_XTPDFT_H