superlattices.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


#pragma GCC diagnostic push
#pragma GCC diagnostic ignored "-Wunused-variable"
#include <randutils.hpp>
#pragma GCC diagnostic pop
#include <structures.hpp>
#include <vc.hpp>
#include <dynamical_matrix.hpp>

namespace alma {
class Superlattice_structure {
public:
    const Eigen::Vector3i normal;
    const Eigen::ArrayXd profile;
    const std::size_t nlayers;
    const double average;
    const std::unique_ptr<Crystal_structure> vc_struct;
    Superlattice_structure(const Crystal_structure& struct1,
                           const Crystal_structure& struct2,
                           const Eigen::Ref<const Eigen::Vector3i>& _normal,
                           const Eigen::Ref<const Eigen::ArrayXd>& _profile)
        : normal(_normal), profile(_profile), nlayers(_profile.size()),
          average(_profile.sum() / profile.size()),
          vc_struct(
              vc_mix_structures({struct1, struct2}, {1. - average, average})) {
        if (struct1.is_alloy() || struct2.is_alloy())
            throw value_error("superlattices cannot be built "
                              "out of virtual crystals");

        if (_profile.size() == 0)
            throw value_error("empty profile");

        if ((_profile.minCoeff() < 0.) || (_profile.minCoeff() > 1.))
            throw value_error("all atomic rations must be in "
                              "[0, 1]");

        if (_profile.minCoeff() == _profile.maxCoeff())
            throw value_error("flat composition profile");
        this->fill_factors(struct1, struct2);
    }
    Eigen::ArrayXXd calc_w0_medium(const alma::Gamma_grid& grid,
                                   const boost::mpi::communicator& comm,
                                   double scalebroad = 1.0) const;

    Eigen::ArrayXXd calc_w0_barriers(const alma::Gamma_grid& grid,
                                     const Dynamical_matrix_builder& factory,
                                     randutils::mt19937_rng& rng,
                                     const boost::mpi::communicator& comm,
                                     std::size_t nqline) const;

private:
    Eigen::MatrixXd gfactors;
    Eigen::VectorXd vfactors;
    void fill_factors(const Crystal_structure& struct1,
                      const Crystal_structure& struct2);
};
} // namespace alma