solver_core.hpp

/*******************************************************************************
 *
 * nrgljubljana_interface: A TRIQS interface to the nrgljubliana impurity solver
 *
 * Copyright (c) 2019 The Simons foundation
 *   authors: Rok Zitko, Nils Wentzell
 *
 * nrgljubljana_interface is free software: you can redistribute it and/or modify it under the
 * terms of the GNU General Public License as published by the Free Software
 * Foundation, either version 3 of the License, or (at your option) any later
 * version.
 *
 * nrgljubljana_interface is distributed in the hope that it will be useful, but WITHOUT ANY
 * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
 * FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
 * details.
 *
 * You should have received a copy of the GNU General Public License along with
 * nrgljubljana_interface. If not, see <http://www.gnu.org/licenses/>.
 *
 ******************************************************************************/
#pragma once
#include "./container_set.hpp"
#include "./params.hpp"
#include "./types.hpp"
 
#include <iostream>
#include <fstream>
#include <string>
 
#include <triqs/gfs/hilbert_transform.hpp>
#include <triqs/utility/macros.hpp>
 
namespace nrgljubljana_interface {

  class solver_core : public container_set {
 
    private:
    // Mpi Communicator
    mpi::communicator world;
 
    // Return reference to container_set
    container_set &result_set() { return static_cast<container_set &>(*this); }
    [[nodiscard]] container_set const &result_set() const { return static_cast<container_set const &>(*this); }
 
    public:
    explicit solver_core(constr_params_t cp);
 
    // Delete assignement operator because of const members
    solver_core(solver_core const &s)            = default;
    solver_core(solver_core &&s)                 = default;
    solver_core &operator=(solver_core const &s) = delete;
    solver_core &operator=(solver_core &&s)      = default;
    ~solver_core()                               = default;

    void solve(solve_params_t const &solve_params);

    gf_struct_t read_structure(const std::string &filename, bool mandatory);

    std::string create_tempdir(const std::string &tempdir_);

    void write_gamma();

    void instantiate(double z, const std::string &taskdir);

    void solve_one(const std::string &taskdir);

    void set_nrg_params(nrg_params_t const &nrg_params);

    void set_params();

    void check_model_params(const solve_params_t &sp);

    void generate_param_file(double z);

    constr_params_t constr_params;

    nrg_params_t nrg_params;

    std::optional<solve_params_t> last_solve_params;

    bool verbose = false;

    bool keep_temp_dir = false;

    gf_struct_t gf_struct;

    gf_struct_t Delta_struct;

    gf_struct_t chi_struct;

    refreq_log log_mesh;

    g_w_t Delta_w;

    void readexpv(int Nz);

    void readtdfdm(int Nz);

    C2PY_IGNORE void readGF(const std::string &name, std::optional<g_w_t> &G_w, gf_struct_t &_gf_struct);

    C2PY_IGNORE void readA(const std::string &name, std::optional<g_w_t> &A_w, gf_struct_t &_gf_struct);

    // void readc(const std::string &name, std::optional<s_w_t> &s_w); // TO DO

    void be_quiet() { verbose = false; }

    void set_verbosity(bool v) { verbose = v; }

    static std::string hdf5_format() { return "NRGLJUBLJANA_INTERFACE_SolverCore"; }

    friend void h5_write(h5::group h5group, std::string subgroup_name, solver_core const &s);

    C2PY_IGNORE
    static solver_core h5_read_construct(h5::group h5group, std::string subgroup_name);
  };

  std::complex<double> hilbert_transform_refreq(const c_w_cvt &gf, std::complex<double> z);

  matrix<std::complex<double>> hilbert_transform_elementwise(const m_w_cvt &gf, std::complex<double> z);
 
} // namespace nrgljubljana_interface