adiis.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>
 
// Local VOTCA includes
#include "votca/xtp/adiis.h"
#include "votca/xtp/adiis_costfunction.h"
#include "votca/xtp/bfgs_trm.h"
#include "votca/xtp/logger.h"
 
namespace votca {
namespace xtp {
 
Eigen::VectorXd ADIIS::CalcCoeff(const std::vector<Eigen::MatrixXd>& dmathist,
                                 const std::vector<Eigen::MatrixXd>& mathist) {
  success = true;
  Index size = dmathist.size();
 
  const Eigen::MatrixXd& dmat = dmathist.back();
  const Eigen::MatrixXd& H = mathist.back();
  Eigen::VectorXd DiF = Eigen::VectorXd::Zero(size);
  Eigen::MatrixXd DiFj = Eigen::MatrixXd::Zero(size, size);
 
  for (Index i = 0; i < size; i++) {
    DiF(i) = ((dmathist[i]) - dmat).cwiseProduct(H).sum();
  }
 
  for (Index i = 0; i < size; i++) {
    for (Index j = 0; j < size; j++) {
      DiFj(i, j) = ((dmathist[i]) - dmat).cwiseProduct((mathist[j]) - H).sum();
    }
  }
 
  ADIIS_costfunction a_cost = ADIIS_costfunction(DiF, DiFj);
  BFGSTRM optimizer = BFGSTRM(a_cost);
  Logger log;
  optimizer.setLog(&log);
  optimizer.setNumofIterations(1000);
  optimizer.setTrustRadius(0.01);
  // Starting point: equal weights on all matrices
  Eigen::VectorXd coeffs = Eigen::VectorXd::Constant(size, 1.0 / double(size));
  optimizer.Optimize(coeffs);
  success = optimizer.Success();
  coeffs = optimizer.getParameters().cwiseAbs2();
  double xnorm = coeffs.sum();
  coeffs /= xnorm;
 
  if (std::abs(coeffs.tail(1).value()) < 0.001) {
    success = false;
  }
  return coeffs;
}
 
}  // namespace xtp
}  // namespace votca