sigma_base.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_SIGMA_BASE_H
#define VOTCA_XTP_SIGMA_BASE_H
 
// Local VOTCA includes
#include "eigen.h"
 
namespace votca {
namespace xtp {
 
class TCMatrix_gwbse;
class RPA;
 
class Sigma_base {
 public:
  Sigma_base(TCMatrix_gwbse& Mmn, const RPA& rpa) : Mmn_(Mmn), rpa_(rpa) {};
 
  virtual ~Sigma_base() = default;
 
  struct options {
    Index homo;
    Index qpmin;
    Index qpmax;
    Index rpamin;
    Index rpamax;
    double eta;
    std::string quadrature_scheme;  // Gaussian-quadrature scheme to use in CDA
    Index order;  // used in numerical integration of CDA Sigma
    double alpha;
  };
 
  // QSGW: set the rotation matrix U (DFT-MOs -> QP wavefunctions) so that
  // PrepareScreening can apply the m-rotation to hole slices used by the RPA.
  // Call with U=nullptr to disable (default: G0W0/evGW, no rotation needed).
  void setQSGWRotation(const Eigen::MatrixXd* U, Index qpmin, Index homo) {
    qsgw_U_ = U;
    qsgw_qpmin_ = qpmin;
    qsgw_homo_ = homo;
  }
 
  void configure(options opt) {
    opt_ = opt;
    qptotal_ = opt.qpmax - opt.qpmin + 1;
    rpatotal_ = opt.rpamax - opt.rpamin + 1;
  }
 
  // Calculates full exchange matrix
  Eigen::MatrixXd CalcExchangeMatrix() const;
  // Calculates correlation diagonal
  Eigen::VectorXd CalcCorrelationDiag(const Eigen::VectorXd& frequencies) const;
  // Calculates correlation off-diagonal
  Eigen::MatrixXd CalcCorrelationOffDiag(
      const Eigen::VectorXd& frequencies) const;
 
  // Sets up the screening parametrisation
  virtual void PrepareScreening() = 0;
  // Calculates Sigma_c diagonal elements
  virtual double CalcCorrelationDiagElementDerivative(
      Index gw_level, double frequency) const = 0;
  virtual double CalcCorrelationDiagElement(Index gw_level,
                                            double frequency) const = 0;
  // Calculates Sigma_c off-diagonal elements
  virtual double CalcCorrelationOffDiagElement(Index gw_level1, Index gw_level2,
                                               double frequency1,
                                               double frequency2) const = 0;
 
  void ResetDiagEvalCounter() const { diag_eval_counter_.store(0); }
  std::size_t GetDiagEvalCounter() const { return diag_eval_counter_.load(); }
 
 protected:
  options opt_;
  TCMatrix_gwbse& Mmn_;
  const RPA& rpa_;
 
  Index qptotal_ = 0;
  Index rpatotal_ = 0;
 
  // QSGW rotation (nullptr in G0W0/evGW, set in QSGW PrepareScreening)
  const Eigen::MatrixXd* qsgw_U_ = nullptr;
  Index qsgw_qpmin_ = 0;
  Index qsgw_homo_ = 0;
 
  void CountDiagEval() const { diag_eval_counter_.fetch_add(1); }
 
 private:
  mutable std::atomic<std::size_t> diag_eval_counter_{0};
};
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_SIGMA_BASE_H