green1d.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 <iostream>
#include <fstream>
#include <string>
#include <vector>
#include <boost/filesystem.hpp>
#include <dynamical_matrix.hpp>
#include <qpoint_grid.hpp>
#include <vasp_io.hpp>

namespace alma {
class Green1d_factory {
public:
    const std::size_t nqpoints;
    const std::size_t ndof;
    Green1d_factory(const Crystal_structure& structure,
                    const Eigen::Ref<const Eigen::VectorXd>& q0,
                    const Eigen::Ref<const Eigen::VectorXi>& normal,
                    const std::size_t nqpoints_,
                    const Dynamical_matrix_builder& builder);
    Eigen::MatrixXcd build(double omega, std::size_t ncells) const;

    double calc_w0_dmass(
        double q,
        double omega,
        const Eigen::Ref<const Eigen::VectorXcd>& wfin,
        const Eigen::Ref<const Eigen::VectorXd>& factors) const;

private:
    const double offset;
    Eigen::ArrayXd qgrid;
    Eigen::ArrayXXd Egrid;
    Eigen::ArrayXXd dEgrid;
    std::vector<Eigen::MatrixXcd> wfgrid;
    inline Eigen::MatrixXcd get_superwfs(std::size_t iq,
                                         std::size_t ncells) const;

    Eigen::MatrixXcd compute_weights(double omega2) const;
};
} // namespace alma