shengbte_iter.hpp

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// Copyright 2015-2018 The ALMA Project Developers
//
// 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


#include <Eigen/Dense>
#include <processes.hpp>
#include <isotopic_scattering.hpp>

namespace alma {
class ShengBTE_iterator {
private:
    const std::size_t nqpoints;
    const std::size_t nirred;
    const std::size_t nbranches;
    const double V;
    std::size_t n;
    Eigen::MatrixXd omega;
    Eigen::MatrixXd vg;
    Eigen::MatrixXd tau0;
    Eigen::MatrixXd F;
    const boost::mpi::communicator& comm;

public:
    ShengBTE_iterator(const Crystal_structure& poscar,
                      const Gamma_grid& grid,
                      const Symmetry_operations& syms,
                      std::vector<Threeph_process>& threeph_procs,
                      std::vector<Twoph_process>& twoph_procs,
                      double T,
                      const boost::mpi::communicator& comm_);


    void next(const Crystal_structure& poscar,
              const Gamma_grid& grid,
              const Symmetry_operations& syms,
              std::vector<Threeph_process>& threeph_procs,
              std::vector<Twoph_process>& twoph_procs,
              double T);


    Eigen::Matrix3d calc_current_kappa(double T) const;


    Eigen::Matrix3d calc_current_kappa_branch(double T,
                                              std::size_t branch) const;


    std::vector<Eigen::Matrix3d> calc_cumulative_kappa_omega(
        double T,
        Eigen::ArrayXd ticks);


    std::vector<Eigen::Matrix3d> calc_cumulative_kappa_lambda(
        double T,
        Eigen::ArrayXd ticks);


    Eigen::ArrayXXd calc_w() const;


    Eigen::ArrayXXd calc_lambda() const;
};


Eigen::MatrixXd calc_shengbte_kappa(
    const alma::Crystal_structure& poscar,
    const alma::Gamma_grid& grid,
    const alma::Symmetry_operations& syms,
    std::vector<alma::Threeph_process>& threeph_procs,
    std::vector<alma::Twoph_process>& twoph_procs,
    double T,
    const boost::mpi::communicator& comm,
    double tolerance = 1e-4,
    std::size_t maxiter = 1000);
} // namespace alma