params.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 "./types.hpp"
 
namespace nrgljubljana_interface {

  struct constr_params_t {

    std::string templatedir = NRGIF_TEMPLATE_DIR;

    std::string model = "SIAM";

    std::string symtype = "QS";

    [[nodiscard]] std::string get_model_dir() const {
      if (const char *env_tdir = std::getenv("NRGIF_TEMPLATE_DIR")) {
        return std::string{env_tdir} + "/" + model + "/" + symtype;
      } else {
        return templatedir + "/" + model + "/" + symtype;
      }
    }

    double mesh_max = 10;

    double mesh_min = 1e-4;

    double mesh_ratio = 1.05;

    bool polarized = false;

    bool pol2x2 = false;

    bool rungs = false;

    std::string ops = "";

    std::string specs = "";

    std::string specd = "";

    std::string spect = "";

    std::string specq = "";

    std::string specot = "";

    std::string specchit = "";

    std::string specv3 = "";

    std::string params = "";

    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 {

    double Lambda = 2.0;

    int Nz = 1;

    double Tmin = 1e-4;

    size_t keep = 100;

    double keepenergy = -1.0;

    size_t keepmin = 0;

    double T = 0.001;

    double alpha = 0.3;

    double gamma = 0.2;

    std::string method = "fdm";

    double bandrescale = -1.0;

    std::map<std::string, double> model_parameters;

    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 nrg_params_t {

    bool dmnrg = false;

    bool cfs = false;

    bool fdm = true;

    bool fdmexpv = true;

    bool dmnrgmats = false;

    bool fdmmats = false;

    size_t mats = 100;

    std::string specgt = "";

    std::string speci1t = "";

    std::string speci2t = "";

    bool v3mm = false;

    int mMAX = -1;

    int Nmax = -1;

    double xmax = -1.0;

    std::string discretization = "Z";

    double z = 1.0;

    std::string tri = "old";

    size_t preccpp = 2000;

    std::string diag = "default";

    double diagratio = 1.0;

    size_t dsyevrlimit = 100;

    size_t zheevrlimit = 100;

    bool restart = true;

    double restartfactor = 2.0;

    double safeguard = 1e-5;

    size_t safeguardmax = 200;

    double fixeps = 1e-15;

    double betabar = 1.0;

    double gtp = 0.7;

    double chitp = 1.0;

    bool finite = false;

    bool cfsgt = false;

    bool cfsls = false;

    bool fdmgt = false;

    bool fdmls = false;

    size_t fdmexpvn = 0;

    bool finitemats = false;

    bool dm = false;

    double broaden_min_ratio = 3.0;

    double omega0 = -1.0;

    double omega0_ratio = 1.0;

    int diagth = 1;

    bool substeps = false;

    std::string strategy = "kept";

    size_t Ninit = 0;

    bool reim = false;

    size_t dumpannotated = 0;

    bool dumpabs = false;

    bool dumpscaled = true;

    size_t dumpprecision = 8;

    bool dumpgroups = true;

    double grouptol = 1e-6;

    size_t dumpdiagonal = 0;

    bool savebins = true;

    bool broaden = false;

    double emin = -1.0;

    double emax = -1.0;

    size_t bins = 1000;

    double accumulation = 0.0;

    double linstep = 0;

    double discard_trim = 1e-16;

    double discard_immediately = 1e-16;

    double goodE = 2.0;

    bool NN1 = false;

    bool NN2even = true;

    bool NN2avg = false;

    double NNtanh = 0.0;

    size_t width_td = 16;

    size_t width_custom = 16;

    size_t prec_td = 10;

    size_t prec_custom = 10;

    size_t prec_xy = 10;

    bool resume = false;

    std::string log = "";

    bool logall = false;

    bool done = true;

    bool calc0 = true;

    bool lastall = false;

    bool lastalloverride = false;

    bool dumpsubspaces = false;

    bool dump_f = false;

    bool dumpenergies = false;

    size_t logenumber = 10;

    std::string stopafter = "";

    int forcestop = -1;

    bool removefiles = true;

    bool noimag = true;

    bool checksumrules = false;

    bool checkdiag = false;

    bool checkrho = false;

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

    friend void h5_read(h5::group h5group, std::string subgroup_name, nrg_params_t &sp);
  };
 
} // namespace nrgljubljana_interface