espfit.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_ESPFIT_H
#define VOTCA_XTP_ESPFIT_H
 
// Local VOTCA includes
#include "classicalsegment.h"
#include "logger.h"
#include "qmfragment.h"
namespace votca {
namespace xtp {
class Orbitals;
class Grid;
class QMState;
class QMMolecule;
 
class Espfit {
 public:
  Espfit(Logger& log) : log_(log) {
    pairconstraint_.resize(0);
    regionconstraint_.resize(0);
  }
 
  void setUseSVD(double conditionnumber) {
    do_svd_ = true;
    conditionnumber_ = conditionnumber;
  }
 
  void setPairConstraint(std::vector<std::pair<Index, Index> > pairconstraint) {
    pairconstraint_ = pairconstraint;
  }
 
  void setRegionConstraint(std::vector<QMFragment<double> > regionconstraint) {
    regionconstraint_ = regionconstraint;
  }
 
  StaticSegment Fit2Density(const Orbitals& orbitals, const QMState& state,
                            std::string gridsize);
 
 private:
  Logger& log_;
  bool do_svd_ = true;
  double conditionnumber_ = 1e-8;
 
  std::vector<std::pair<Index, Index> > pairconstraint_;  //  pairconstraint[i]
                                                          //  is all the
                                                          //  atomindices which
                                                          //  have the same
                                                          //  charge
 
  std::vector<QMFragment<double> > regionconstraint_;
 
  void EvalNuclearPotential(const QMMolecule& atoms, Grid& grid);
 
  // Fits partial charges to Potential on a grid, constrains net charge
  StaticSegment FitPartialCharges(const Orbitals& orbitals, const Grid& grid,
                                  double netcharge);
};
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_ESPFIT_H