params.hpp

// Copyright (c) 2017--present, The Simons Foundation
// This file is part of TRIQS/ctint and is licensed under the terms of GPLv3 or later.
// SPDX-License-Identifier: GPL-3.0-or-later
// See LICENSE in the root of this distribution for details.
 
#pragma once
 
#include "./types.hpp"
 
namespace triqs_ctint {

  struct constr_params_t {

    int n_tau = 5001;

    double dlr_wmax;

    double dlr_eps = 1e-10;

    double beta;

    gf_struct_t gf_struct;

    bool use_D = false;

    bool use_Jperp = false;

    int n_tau_dynamical_interactions = this->n_tau;

    int n_blocks() const { return gf_struct.size(); }

    auto block_names() const {
      std::vector<std::string> v;
      for (auto const &bl : gf_struct) v.push_back(bl.first);
      return v;
    }

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

    friend void h5_read(h5::group h5group, std::string subgroup_name, constr_params_t &cp);
  };

  struct solve_params_t {
 
    // ----------- System Specific -----------

    many_body_operator h_int;
 
    // ----------- QMC Specific -----------

    int n_s = 2;

    alpha_t alpha;

    int n_cycles;

    int length_cycle = 100;

    int n_warmup_cycles = 5000;

    int random_seed = 34788 + 928374 * mpi::communicator().rank();

    std::string random_name = "";

    bool use_double_insertion = true;

    std::vector<int> insertion_types = {};

    bool use_auxiliary_spin_flip = false;

    int max_time = -1;

    int max_order = -1;

    int verbosity = mpi::communicator().rank() == 0 ? 3 : 0;

    bool rethrow_exception = true;
 
    // ----------- Measurements -----------

    bool measure_sign_only = false;

    bool measure_average_sign = true;

    bool measure_average_k = true;

    bool measure_auto_corr_time = true;

    bool measure_histogram = false;

    bool measure_density = true;

    bool measure_M_tau = true;

    bool measure_M_iw = false;

    bool measure_M4_iw = false;
    bool measure_M4pp_iw = false;
    bool measure_M4ph_iw = false;
    int n_iW_M4 = 32;
    int n_iw_M4 = 32;

    bool measure_M3pp_iw = false;
    bool measure_M3ph_iw = false;
    int n_iw_M3 = 64;
    int n_iW_M3 = 32;
    bool measure_M3pp_tau = false;
    bool measure_M3ph_tau = false;
    bool measure_M3xph_tau = false;
    int n_tau_M3 = 201;

    bool measure_chi2pp_tau = false;
    bool measure_chi2ph_tau = false;
    int n_tau_chi2 = 201;
    int n_iw_chi2 = 32;

    bool measure_chiAB_tau = false;
    std::vector<many_body_operator> chi_A_vec = {};
    std::vector<many_body_operator> chi_B_vec = {};

    int nfft_buf_size = 100000;

    double nfft_tol = 1e-8;

    bool post_process = true;

    int det_init_size = 1000;

    int det_n_operations_before_check = 100;

    double det_precision_warning = 1.e-8;

    double det_precision_error = 1.e-5;

    double det_singular_threshold = -1;

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

    friend void h5_read(h5::group h5group, std::string subgroup_name, solve_params_t &sp);
  };

  struct params_t : constr_params_t, solve_params_t {
    params_t() = default;
    params_t(constr_params_t const &constr_params_, solve_params_t const &solve_params_)
       : constr_params_t(constr_params_), solve_params_t(solve_params_) {}
  };
 
} // namespace triqs_ctint