threecenter.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_THREECENTER_H
#define VOTCA_XTP_THREECENTER_H
 
// Local VOTCA includes
#include "aobasis.h"
#include "eigen.h"
#include "symmetric_matrix.h"
 
namespace votca {
namespace xtp {
 
// due to different requirements for the data format for DFT and GW we have two
// different classes TCMatrix_gwbse and TCMatrix_dft which inherit from TCMatrix
class TCMatrix {
 
 public:
  virtual ~TCMatrix() = default;
  Index Removedfunctions() const { return removedfunctions_; }
 
 protected:
  Index removedfunctions_ = 0;
  Eigen::MatrixXd inv_sqrt_;
};
 
class TCMatrix_dft final : public TCMatrix {
 public:
  void Fill(const AOBasis& auxbasis, const AOBasis& dftbasis);
 
  Index size() const { return Index(matrix_.size()); }
 
  Symmetric_Matrix& operator[](Index i) { return matrix_[i]; }
 
  const Symmetric_Matrix& operator[](Index i) const { return matrix_[i]; }
 
 private:
  std::vector<Symmetric_Matrix> matrix_;
 
  void FillBlock(std::vector<Eigen::MatrixXd>& block, Index shellindex,
                 const AOBasis& dftbasis, const AOBasis& auxbasis);
};
 
class TCMatrix_gwbse final : public TCMatrix {
 public:
  // returns one level as a constant reference
  const Eigen::MatrixXd& operator[](Index i) const { return matrix_[i]; }
 
  // returns one level as a reference
  Eigen::MatrixXd& operator[](Index i) { return matrix_[i]; }
  // returns auxbasissize
  Index auxsize() const { return auxbasissize_; }
 
  Index get_mmin() const { return mmin_; }
 
  Index get_mmax() const { return mmax_; }
 
  Index get_nmin() const { return nmin_; }
 
  Index get_nmax() const { return nmax_; }
 
  Index msize() const { return mtotal_; }
 
  Index nsize() const { return ntotal_; }
 
  void Initialize(Index basissize, Index mmin, Index mmax, Index nmin,
                  Index nmax);
 
  void Fill(const AOBasis& auxbasis, const AOBasis& dftbasis,
            const Eigen::MatrixXd& dft_orbitals);
  // Rebuilds ThreeCenterIntegrals, only works if the original basisobjects
  // still exist
  void Rebuild() { Fill(*auxbasis_, *dftbasis_, *dft_orbitals_); }
 
  void MultiplyRightWithAuxMatrix(const Eigen::MatrixXd& matrix);
 
 private:
  // store vector of matrices
  std::vector<Eigen::MatrixXd> matrix_;
 
  // band summation indices
  Index mmin_;
  Index mmax_;
  Index nmin_;
  Index nmax_;
  Index ntotal_;
  Index mtotal_;
  Index auxbasissize_;
 
  const AOBasis* auxbasis_ = nullptr;
  const AOBasis* dftbasis_ = nullptr;
  const Eigen::MatrixXd* dft_orbitals_ = nullptr;
 
  void Fill3cMO(const AOBasis& auxbasis, const AOBasis& dftbasis,
                const Eigen::MatrixXd& dft_orbitals);
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_THREECENTER_H