/*
* 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.
*
*/
#ifndef VOTCA_XTP_IMAGINARYAXISINTEGRATION_H
#define VOTCA_XTP_IMAGINARYAXISINTEGRATION_H
#include "eigen.h"
#include "quadrature_factory.h"
#include "rpa.h"
#include <memory>
// Computes the contribution from the Gauss-Laguerre quadrature to the
// self-energy expectation matrix for given RPA and frequencies
namespace votca {
namespace xtp {
class ImaginaryAxisIntegration {
public:
struct options {
Index order;
Index qptotal;
Index qpmin;
Index homo;
Index rpamin;
Index rpamax;
std::string quadrature_scheme;
double alpha;
};
ImaginaryAxisIntegration(const Eigen::VectorXd& energies,
const TCMatrix_gwbse& Mmn);
void configure(options opt, const RPA& rpa,
const Eigen::MatrixXd& kDielMxInv_zero);
double SigmaGQDiag(double frequency, Index gw_level, double eta) const;
private:
options _opt;
std::unique_ptr<GaussianQuadratureBase> _gq = nullptr;
// This function calculates and stores inverses of the microscopic dielectric
// matrix in a matrix vector
void CalcDielInvVector(const RPA& rpa,
const Eigen::MatrixXd& kDielMxInv_zero);
const Eigen::VectorXd& _energies;
std::vector<Eigen::MatrixXd> _dielinv_matrices_r;
const TCMatrix_gwbse& _Mmn;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_IMAGINARYAXISINTEGRATION_H