apdft.cc

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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.
 *
 */
 
// Standard includes
#include <iomanip>
 
// Local VOTCA includes
#include "votca/xtp/density_integration.h"
#include "votca/xtp/orbitals.h"
#include "votca/xtp/vxc_grid.h"
 
// Local private VOTCA includes
#include "apdft.h"
 
namespace votca {
namespace xtp {
 
void APDFT::ParseOptions(const tools::Property &options) {
 
  grid_accuracy_ = options.get(".grid").as<std::string>();
  orbfile_ = options.ifExistsReturnElseReturnDefault<std::string>(
      ".input", job_name_ + ".orb");
  outputfile_ = options.ifExistsReturnElseReturnDefault<std::string>(
      ".output", job_name_ + "_state.dat");
  state_ = options.get(".state").as<QMState>();
}
 
bool APDFT::Run() {
 
  Orbitals orb;
  orb.ReadFromCpt(orbfile_);
  AOBasis basis = orb.getDftBasis();
  Vxc_Grid grid;
  grid.GridSetup(grid_accuracy_, orb.QMAtoms(), basis);
 
  DensityIntegration<Vxc_Grid> integration(grid);
 
  integration.IntegrateDensity(orb.DensityMatrixFull(state_));
  std::vector<double> potential_values;
  potential_values.reserve(orb.QMAtoms().size());
  for (const auto &atom : orb.QMAtoms()) {
    potential_values.push_back(integration.IntegratePotential(atom.getPos()));
  }
 
  std::fstream outfile;
  outfile.open(outputfile_, std::fstream::out);
  outfile << "AtomId, Element, Potential[Hartree]" << std::endl;
  for (Index i = 0; i < orb.QMAtoms().size(); i++) {
    outfile << orb.QMAtoms()[i].getId() << " " << orb.QMAtoms()[i].getElement()
            << " " << std::setprecision(14) << potential_values[i] << std::endl;
  }
  outfile.close();
  return true;
}
 
}  // namespace xtp
}  // namespace votca