orca.h

Go to the documentation of this file.

/*
 *            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_ORCA_H
#define VOTCA_XTP_ORCA_H
 
// Local VOTCA includes
#include "votca/xtp/orbreorder.h"
#include "votca/xtp/qmpackage.h"
 
namespace votca {
namespace xtp {
class Orbitals;
class Orca final : public QMPackage {
 public:
  std::string getPackageName() const override { return "orca"; }
 
  bool WriteInputFile(const Orbitals& orbitals) override;
 
  bool WriteShellScript();
 
  bool RunDFT() override;
 
  bool RunActiveDFT() override {
    throw std::runtime_error(
        "DFT Embedding cannot be done with Orca.\n Switch qm package to "
        "xtpdft");
  }
 
  void CleanUp() override;
 
  bool CheckLogFile();
 
  bool ParseLogFile(Orbitals& orbitals) override;
 
  bool ParseMOsFile(Orbitals& orbitals) override;
 
  StaticSegment GetCharges() const override;
 
  Eigen::Matrix3d GetPolarizability() const override;
 
 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, 1,-1, //p
            0,1,-1,2,-2, //d
            0,1,-1,2,-2,3,-3, //f 
            0,1,-1,2,-2,3,-3,4,-4, //g
            0,1,-1,2,-2,3,-3,4,-4,5,-5, //h
            0,1,-1,2,-2,3,-3,4,-4,5,-5,6,-6 //i
            }};
 
  // clang-format on
  std::string indent(const double& number);
 
  void WriteBasisset(const QMMolecule& qmatoms, std::string& bs_name,
                     std::string& el_file_name);
  void WriteCoordinates(std::ofstream& inp_file, const QMMolecule&);
  void WriteECP(std::ofstream& inp_file, const QMMolecule&);
  void WriteBackgroundCharges();
 
  void WriteChargeOption() override;
  template <class T>
  void GetCoordinates(T& mol, std::string& line,
                      std::ifstream& input_file) const;
  std::string WriteMethod() const;
  std::string CreateInputSection(const std::string& key) const;
  bool KeywordIsSingleLine(const std::string& key) const;
  std::string GetOrcaFunctionalName() const;
 
  std::map<std::string, std::string> convergence_map_{
      {"low", "LooseSCF"},
      {"normal", "StrongSCF"},
      {"tight", "TightSCF"},
      {"verytight", "VeryTightSCF"},
      {"none", ""}};
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_ORCA_H