bulk_hdf5.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 <string>
#include <vector>
#include <tuple>
#include <boost/mpi.hpp>
#include <structures.hpp>
#include <symmetry.hpp>
#include <qpoint_grid.hpp>
#include <processes.hpp>

namespace alma {
void save_bulk_hdf5(const char* filename,
                    const std::string& description,
                    const Crystal_structure& cell,
                    const Symmetry_operations& symmetries,
                    const Gamma_grid& grid,
                    const std::vector<Threeph_process>& processes,
                    const boost::mpi::communicator& comm);

std::tuple<std::string,
           std::unique_ptr<Crystal_structure>,
           std::unique_ptr<Symmetry_operations>,
           std::unique_ptr<Gamma_grid>,
           std::unique_ptr<std::vector<Threeph_process>>>
load_bulk_hdf5(const char* filename, const boost::mpi::communicator& comm);

std::vector<std::string> list_scattering_subgroups(
    const char* filename,
    const boost::mpi::communicator& comm);

class Scattering_subgroup {
public:
    friend Scattering_subgroup load_scattering_subgroup(
        const char* filename,
        const std::string& groupname,
        const boost::mpi::communicator& comm);

    const std::string name;
    const bool preserves_symmetry;
    const std::string description;
    const Eigen::ArrayXXd w0;
    const std::vector<std::string> attributes;
    const std::vector<std::string> datasets;
    const std::vector<std::string> groups;
    Scattering_subgroup(const std::string& _name,
                        const bool _preserves_symmetry,
                        const std::string& _description,
                        const Eigen::Ref<const Eigen::ArrayXXd>& _w0)
        : name(_name), preserves_symmetry(_preserves_symmetry),
          description(_description), w0(_w0), attributes({}), datasets({}),
          groups({}) {
    }

private:
    Scattering_subgroup(const std::string& _name,
                        const bool _preserves_symmetry,
                        const std::string& _description,
                        const Eigen::Ref<const Eigen::ArrayXXd>& _w0,
                        const std::vector<std::string>& _attributes,
                        const std::vector<std::string>& _datasets,
                        const std::vector<std::string>& _groups)
        : name(_name), preserves_symmetry(_preserves_symmetry),
          description(_description), w0(_w0), attributes(_attributes),
          datasets(_datasets), groups(_groups) {
    }
};
Scattering_subgroup load_scattering_subgroup(
    const char* filename,
    const std::string& groupname,
    const boost::mpi::communicator& comm);

void write_scattering_subgroup(const char* filename,
                               const Scattering_subgroup& group,
                               const boost::mpi::communicator& comm);
} // namespace alma