qmpackage.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_QMPACKAGE_H
#define VOTCA_XTP_QMPACKAGE_H
 
// Standard includes
#include <memory>
 
// VOTCA includes
#include <votca/tools/property.h>
 
// Local VOTCA includes
#include "aobasis.h"
#include "classicalsegment.h"
#include "logger.h"
#include "staticsite.h"
#include "votca/xtp/orbreorder.h"
#include "vxc_grid.h"
 
namespace votca {
namespace xtp {
 
class Orbitals;
 
struct DFTSetupCache;
 
class QMPackage {
 public:
  virtual ~QMPackage() = default;
 
  virtual std::string getPackageName() const = 0;
 
  void Initialize(const tools::Property& options);

  virtual bool WriteInputFile(const Orbitals& orbitals) = 0;
 
  bool Run();
  bool RunActiveRegion();
  virtual bool ParseLogFile(Orbitals& orbitals) = 0;
 
  virtual bool ParseMOsFile(Orbitals& orbitals) = 0;
 
  virtual void CleanUp() = 0;
 
  template <class MMRegion>
  void AddRegion(const MMRegion& mmregion) {
 
    using Segmenttype = typename MMRegion::SegmentType;
    using Sitetype = typename Segmenttype::Atom_Type;
    for (const Segmenttype& segment : mmregion) {
      for (const Sitetype& site : segment) {
        externalsites_.push_back(std::make_unique<Sitetype>(site));
      }
    }
    WriteChargeOption();
  }
 
  void setRunDir(const std::string& run_dir) { run_dir_ = run_dir; }
 
  void setInputFileName(const std::string& input_file_name) {
    input_file_name_ = input_file_name;
  }
 
  void setLogFileName(const std::string& log_file_name) {
    log_file_name_ = log_file_name;
  }
 
  void setMOsFileName(const std::string& mo_file) { mo_file_name_ = mo_file; }
 
  void setLog(Logger* pLog) { pLog_ = pLog; }
 
  void setCharge(Index charge) {
    charge_ = charge;
    spin_ = std::abs(charge) + 1;
  }
 
  bool GuessRequested() const {
    return options_.get("initial_guess").as<std::string>() == "orbfile";
  }
 
  virtual StaticSegment GetCharges() const = 0;
 
  virtual Eigen::Matrix3d GetPolarizability() const = 0;
 
  std::string getLogFile() const { return log_file_name_; };
 
  std::string getMOFile() const { return mo_file_name_; };
 
  void setEwaldgrid(const Vxc_Grid& ewaldgrid) {
    ewaldgrid_ = ewaldgrid;
    has_ewaldgrid_ = true;
  };
 
  // sum_A Z_A phi(R_A): the nuclei's share of the periodic background's
  // potential. The grid above carries only what the electron density
  // feels, so without this the nuclei sit in vacuum while the electrons
  // do not -- which for a charged region is a large, silent error.
  void setEwaldNuclearEnergy(double energy) {
    ewald_nuclear_energy_ = energy;
    has_ewald_nuclear_energy_ = true;
  }
 
  // Start the SCF from the orbitals handed to WriteInputFile instead of the
  // configured guess (QM/MM iterations after the first). Packages that cannot
  // do this ignore it.
  void setWarmStart(bool warm_start) { warm_start_ = warm_start; }

  virtual void setSetupCache(std::shared_ptr<DFTSetupCache>) {}

  virtual void setSCFToleranceFloor(double, double) {}
 
 protected:
  virtual void ParseSpecificOptions(const tools::Property& options) = 0;
  struct MinimalMMCharge {
    MinimalMMCharge(const Eigen::Vector3d& pos, double q) : pos_(pos), q_(q) {};
    Eigen::Vector3d pos_;
    double q_;
  };
 
  virtual bool RunDFT() = 0;
  virtual bool RunActiveDFT() = 0;
  virtual void WriteChargeOption() = 0;
  std::vector<MinimalMMCharge> SplitMultipoles(const StaticSite& site) const;
  void ReorderOutput(Orbitals& orbitals) const;
  Eigen::MatrixXd ReorderMOsBack(const Orbitals& orbitals) const;
  bool isLinker(std::string name, std::vector<std::string> linker_names);
 
  std::vector<std::string> GetLineAndSplit(std::ifstream& input_file,
                                           const std::string separators) const;
 
  // ShellReorder() and ShellMulitplier() specify the order for each
  // QMPackage. Some codes also use different normalisation conditions which
  // lead to other signs for some of the entries, which can be changed via the
  // multipliers.
  virtual const std::array<Index, 49>& ShellMulitplier() const = 0;
  virtual const std::array<Index, 49>& ShellReorder() const = 0;
 
  Index charge_;
  Index spin_;  // 2S+1mem
  std::string basisset_name_;
  std::string cleanup_ = "";
  std::string input_file_name_;
  std::string log_file_name_;
  std::string mo_file_name_;
  std::string run_dir_;
  std::string scratch_dir_;
  std::string shell_file_name_;
  tools::Property options_;
 
  Logger* pLog_;
 
  std::vector<std::unique_ptr<StaticSite> > externalsites_;
 
  Vxc_Grid ewaldgrid_;
  bool has_ewaldgrid_ = false;
  double ewald_nuclear_energy_ = 0.0;
  bool has_ewald_nuclear_energy_ = false;
  bool warm_start_ = false;
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_QMPACKAGE_H