sigma_base.h

Go to the documentation of this file.

/*
 *            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
 
#include <functional>
#include <string>
 
// Local VOTCA includes
#include "eigen.h"
#include "exact_pole_sums.h"
#include "screening_kernels.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;
  };
 
  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;
  Eigen::MatrixXd CalcHartreeMatrix(
      const Eigen::MatrixXd& R = Eigen::MatrixXd()) const;

  Eigen::MatrixXd CalcReactionFieldMatrix(const Eigen::MatrixXd& R) const;
  // Calculates correlation diagonal
  Eigen::VectorXd CalcCorrelationDiag(const Eigen::VectorXd& frequencies) const;
  // Calculates correlation off-diagonal (diagonal left zero)
  virtual Eigen::MatrixXd CalcCorrelationOffDiag(
      const Eigen::VectorXd& frequencies) const;

  Eigen::MatrixXd CalcCorrelationSRG(const Eigen::VectorXd& frequencies,
                                     double s) const;
 
  // Sets up the screening parametrisation
  virtual void PrepareScreening() = 0;

  virtual std::string ScreeningSummary() const { return ""; }
  virtual bool HasOffDiagonal() const { return true; }

  struct DiagPoleForm {
    ExactPoles poles;
    const double* residues;
    const double* mode_factors;
    double prefactor;
  };
  virtual bool HasPoleForm() const { return false; }
  virtual DiagPoleForm PoleForm(Index gw_level) const;

  struct ScreeningData {
    Eigen::VectorXd omegas;         // Omega_s
    Eigen::VectorXd strength;       // sum_i a_is / Omega_s: share of mode s in
                                    // -Tr[eps^-1(0) - 1]
    Eigen::VectorXd frame_weights;  // w_i = 1 - 1/eps_i(0) = -(eps^-1(0)-1)_ii
    Eigen::MatrixXd frame_moments;  // (i, k): sum_s a_is Omega_s^(k-1),
                                    // k = 0, 1, 2 (k = 0 equals w_i)
    Eigen::MatrixXd frame_eps_inv_imag;  // (i, j): eps^-1_ii(i nu_j) - 1
    Eigen::VectorXd energies;            // RPA input energies W was built with
  };

  void setKeepScreeningData(bool keep) { keep_screening_data_ = keep; }
  virtual ScreeningData ScreeningDump(const Eigen::VectorXd& nu) const;
  // 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;
  virtual Eigen::VectorXd CalcCorrelationDiagElements(
      Index gw_level, const Eigen::VectorXd& frequencies) const {
    Eigen::VectorXd result(frequencies.size());
    for (Index i = 0; i < frequencies.size(); ++i) {
      result(i) = CalcCorrelationDiagElement(gw_level, frequencies(i));
    }
    return result;
  }
  // Calculates Sigma_c off-diagonal elements
  virtual double CalcCorrelationOffDiagElement(Index gw_level1, Index gw_level2,
                                               double frequency1,
                                               double frequency2) const = 0;

  void setPairContractionMemory(double block_bytes, double chunk_bytes) {
    block_bytes_ = block_bytes;
    chunk_bytes_ = chunk_bytes;
  }

  void setTimings(DFTTimings* timings) { timings_ = timings; }
 
  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_;
  DFTTimings* timings_ = nullptr;
 
  Index qptotal_ = 0;
  Index rpatotal_ = 0;
  bool keep_screening_data_ = false;

  static void FrameSums(const Eigen::MatrixXd& a, const Eigen::VectorXd& omegas,
                        const Eigen::VectorXd& nu, ScreeningData& data);
 
  void CountDiagEval() const { diag_eval_counter_.fetch_add(1); }

  Eigen::MatrixXd PairContraction(
      Index nrows,
      const std::function<void(Index, Eigen::MatrixXd&)>& makeX) const;
 
 private:
  double block_bytes_ = 4e9;
  double chunk_bytes_ = 5e8;
  mutable std::atomic<std::size_t> diag_eval_counter_{0};
};
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_SIGMA_BASE_H