vxc_potential.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.
 *
 */
 
// Third party includes
#include <boost/format.hpp>
 
// VOTCA includes
#include <votca/tools/tokenizer.h>
 
// Local VOTCA includes
#include "votca/xtp/vxc_functionals.h"
#include "votca/xtp/vxc_grid.h"
#include "votca/xtp/vxc_potential.h"
 
namespace votca {
namespace xtp {
template <class Grid>
Vxc_Potential<Grid>::~Vxc_Potential() {
  if (setXC_) {
    xc_func_end(&xfunc);
    if (use_separate_) {
      xc_func_end(&cfunc);
    }
  }
}
template <class Grid>
double Vxc_Potential<Grid>::getExactExchange(const std::string& functional) {
 
  double exactexchange = 0.0;
  Vxc_Functionals map;
 
  std::vector<std::string> functional_names =
      tools::Tokenizer(functional, " ").ToVector();
 
  if (functional_names.size() > 2) {
    throw std::runtime_error("Too many functional names");
  } else if (functional_names.size() < 1) {
    throw std::runtime_error("Specify at least one functional");
  }
 
  for (const std::string& functional_name : functional_names) {
 
    int func_id = map.getID(functional_name);
    if (func_id < 0) {
      exactexchange = 0.0;
      break;
    }
    xc_func_type func;
    if (xc_func_init(&func, func_id, XC_UNPOLARIZED) != 0) {
      throw std::runtime_error(
          (boost::format("Functional %s not found\n") % functional_name).str());
    }
    if (exactexchange > 0 && func.cam_alpha > 0) {
      throw std::runtime_error(
          "You have specified two functionals with exact exchange");
    }
    exactexchange += func.cam_alpha;
    xc_func_end(&func);
  }
 
  return exactexchange;
}
template <class Grid>
void Vxc_Potential<Grid>::setXCfunctional(const std::string& functional) {
 
  Vxc_Functionals map;
  std::vector<std::string> strs =
      tools::Tokenizer(functional, " ,\n\t").ToVector();
  xfunc_id = 0;
  use_separate_ = false;
  cfunc_id = 0;
  if (strs.size() == 1) {
    xfunc_id = map.getID(strs[0]);
  } else if (strs.size() == 2) {
    xfunc_id = map.getID(strs[0]);
    cfunc_id = map.getID(strs[1]);
    use_separate_ = true;
  } else {
    throw std::runtime_error(
        "LIBXC. Please specify one combined or an exchange and a correlation "
        "functionals");
  }
 
  if (xc_func_init(&xfunc, xfunc_id, XC_UNPOLARIZED) != 0) {
    throw std::runtime_error(
        (boost::format("Functional %s not found\n") % strs[0]).str());
  }
  if (xfunc.info->kind != 2 && !use_separate_) {
    throw std::runtime_error(
        "Your functional misses either correlation or exchange, please specify "
        "another functional, separated by whitespace");
  }
  if (use_separate_) {
    if (xc_func_init(&cfunc, cfunc_id, XC_UNPOLARIZED) != 0) {
      throw std::runtime_error(
          (boost::format("Functional %s not found\n") % strs[1]).str());
    }
    if ((xfunc.info->kind + cfunc.info->kind) != 1) {
      throw std::runtime_error(
          "Your functionals are not one exchange and one correlation");
    }
  }
  setXC_ = true;
  return;
}
template <class Grid>
typename Vxc_Potential<Grid>::XC_entry Vxc_Potential<Grid>::EvaluateXC(
    double rho, double sigma) const {
 
  Vxc_Potential<Grid>::XC_entry result;
  switch (xfunc.info->family) {
    case XC_FAMILY_LDA:
      xc_lda_exc_vxc(&xfunc, 1, &rho, &result.f_xc, &result.df_drho);
      break;
    case XC_FAMILY_GGA:
    case XC_FAMILY_HYB_GGA:
      xc_gga_exc_vxc(&xfunc, 1, &rho, &sigma, &result.f_xc, &result.df_drho,
                     &result.df_dsigma);
      break;
  }
  if (use_separate_) {
    typename Vxc_Potential<Grid>::XC_entry temp;
    // via libxc correlation part only
    switch (cfunc.info->family) {
      case XC_FAMILY_LDA:
        xc_lda_exc_vxc(&cfunc, 1, &rho, &temp.f_xc, &temp.df_drho);
        break;
      case XC_FAMILY_GGA:
      case XC_FAMILY_HYB_GGA:
        xc_gga_exc_vxc(&cfunc, 1, &rho, &sigma, &temp.f_xc, &temp.df_drho,
                       &temp.df_dsigma);
        break;
    }
 
    result.f_xc += temp.f_xc;
    result.df_drho += temp.df_drho;
    result.df_dsigma += temp.df_dsigma;
  }
 
  return result;
}
template <class Grid>
Mat_p_Energy Vxc_Potential<Grid>::IntegrateVXC(
    const Eigen::MatrixXd& density_matrix) const {
 
  assert(density_matrix.isApprox(density_matrix.transpose()) &&
         "Density matrix has to be symmetric!");
  Mat_p_Energy vxc = Mat_p_Energy(density_matrix.rows(), density_matrix.cols());
 
#pragma omp parallel for schedule(guided) reduction(+ : vxc)
  for (Index i = 0; i < grid_.getBoxesSize(); ++i) {
    const GridBox& box = grid_[i];
    if (!box.Matrixsize()) {
      continue;
    }
    double EXC_box = 0.0;
    // two because we have to use the density matrix and its transpose
    const Eigen::MatrixXd DMAT_here = 2 * box.ReadFromBigMatrix(density_matrix);
    double cutoff =
        1.e-40 / double(density_matrix.rows()) / double(density_matrix.rows());
    if (DMAT_here.cwiseAbs2().maxCoeff() < cutoff) {
      continue;
    }
    Eigen::MatrixXd Vxc_here =
        Eigen::MatrixXd::Zero(DMAT_here.rows(), DMAT_here.cols());
    const std::vector<Eigen::Vector3d>& points = box.getGridPoints();
    const std::vector<double>& weights = box.getGridWeights();
 
    // iterate over gridpoints
    for (Index p = 0; p < box.size(); p++) {
      AOShell::AOValues ao = box.CalcAOValues(points[p]);
      Eigen::VectorXd temp = ao.values.transpose() * DMAT_here;
      double rho = 0.5 * temp.dot(ao.values);
      const double weight = weights[p];
      if (rho * weight < 1.e-20) {
        continue;  // skip the rest, if density is very small
      }
      const Eigen::Vector3d rho_grad = temp.transpose() * ao.derivatives;
 
      typename Vxc_Potential<Grid>::XC_entry xc =
          EvaluateXC(rho, rho_grad.squaredNorm());
      EXC_box += weight * rho * xc.f_xc;
      auto grad = ao.derivatives * rho_grad;
      temp.noalias() =
          weight * (0.5 * xc.df_drho * ao.values + 2.0 * xc.df_dsigma * grad);
      Vxc_here.noalias() += temp * ao.values.transpose();
    }
    box.AddtoBigMatrix(vxc.matrix(), Vxc_here);
    vxc.energy() += EXC_box;
  }
 
  return Mat_p_Energy(vxc.energy(), vxc.matrix() + vxc.matrix().transpose());
}
 
template class Vxc_Potential<Vxc_Grid>;
 
}  // namespace xtp
}  // namespace votca