vxc_grid.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_VXC_GRID_H
#define VOTCA_XTP_VXC_GRID_H
 
// Local VOTCA includes
#include "grid_containers.h"
#include "gridbox.h"
 
namespace votca {
namespace xtp {
class LebedevGrid;
class QMMolecule;
class aobasis;
 
class Vxc_Grid {
 public:
  void GridSetup(const std::string& type, const QMMolecule& atoms,
                 const AOBasis& basis);
 
  std::vector<const Eigen::Vector3d*> getGridpoints() const;
  std::vector<double> getWeightedDensities() const;
  Index getGridSize() const { return totalgridsize_; }
  Index getBoxesSize() const { return Index(grid_boxes_.size()); }
 
  const GridBox& operator[](Index index) const { return grid_boxes_[index]; }
  GridBox& operator[](Index index) { return grid_boxes_[index]; }
 
  typename std::vector<GridBox>::iterator begin() {
    return grid_boxes_.begin();
  }
  typename std::vector<GridBox>::iterator end() { return grid_boxes_.end(); }
 
  typename std::vector<GridBox>::const_iterator begin() const {
    return grid_boxes_.begin();
  }
  typename std::vector<GridBox>::const_iterator end() const {
    return grid_boxes_.end();
  }
 
 private:
  void FindSignificantShells(const AOBasis& basis);
 
  double erf1c(double x) const;
 
  void SortGridpointsintoBlocks(
      const std::vector<std::vector<GridContainers::Cartesian_gridpoint> >&
          grid);
 
  Eigen::MatrixXd CalcInverseAtomDist(const QMMolecule& atoms) const;
  Index UpdateOrder(LebedevGrid& sphericalgridofElement, Index maxorder,
                    std::vector<double>& PruningIntervals, double r) const;
 
  GridContainers::Cartesian_gridpoint CreateCartesianGridpoint(
      const Eigen::Vector3d& atomA_pos,
      GridContainers::radial_grid& radial_grid,
      GridContainers::spherical_grid& spherical_grid, Index i_rad,
      Index i_sph) const;
 
  Eigen::VectorXd SSWpartition(const Eigen::VectorXd& rq_i,
                               const Eigen::MatrixXd& Rij) const;
  void SSWpartitionAtom(
      const QMMolecule& atoms,
      std::vector<GridContainers::Cartesian_gridpoint>& atomgrid, Index i_atom,
      const Eigen::MatrixXd& Rij) const;
  Eigen::MatrixXd CalcDistanceAtomsGridpoints(
      const QMMolecule& atoms,
      std::vector<GridContainers::Cartesian_gridpoint>& atomgrid) const;
 
  Index totalgridsize_;
  std::vector<GridBox> grid_boxes_;
  bool density_set_ = false;
};
 
}  // namespace xtp
}  // namespace votca
#endif  // VOTCA_XTP_VXC_GRID_H