TRIQS/triqs_modest 3.3.0
Modular Electronic Structure Toolkit
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loaders.hpp
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1// Copyright (c) 2025--present, The Simons Foundation
2// This file is part of TRIQS/modest and is licensed under the terms of GPLv3 or later.
3// SPDX-License-Identifier: GPL-3.0-or-later
4// See LICENSE in the root of this distribution for details.
5
6#pragma once
7#include "./downfolding.hpp"
8#include "utils/nda_supp.hpp"
9
10namespace triqs::modest {
11
16
17 C2PY_IGNORE std::pair<double, one_body_elements_on_grid> read_obe_from_dft_converter_hdf5(std::string const &filename, double threshold = 1.e-5,
18 bool diagonalize_hloc = false);
19
20 C2PY_IGNORE one_body_elements_on_grid read_theta_projectors_for_obe(std::string const &filename, one_body_elements_on_grid const &obe);
21
22 C2PY_IGNORE one_body_elements_on_grid read_data_on_high_symm_path_for_obe(std::string const &filename, one_body_elements_on_grid const &obe);
23
66 std::pair<double, one_body_elements_on_grid> one_body_elements_from_dft_converter(std::string const &filename, double threshold = 1.e-5,
67 bool diagonalize_hloc = false);
68
82
96
108 one_body_elements_gw make_one_body_elements_gw(std::string const &filename, double threshold = 1e-5, bool diagonalize_hloc = false);
109 // Fixed grid factories
112
127 std::pair<nda::array<std::vector<long>, 2>, nda::array<nda::matrix<dcomplex>, 2>>
128 discover_symmetries(nda::array<nda::matrix<dcomplex>, 2> const &Hloc0, std::vector<atomic_orbs> const &atomic_shells, double block_threshold,
129 bool diagonalize_hloc);
130
131} // namespace triqs::modest
one_body_elements_gw make_one_body_elements_gw(std::string const &filename, double threshold, bool diagonalize_hloc)
Create a one-body elements for GW calculations with CoQui.
Definition loaders.cpp:443
one_body_elements_on_grid one_body_elements_on_high_symmetry_path(std::string const &filename, one_body_elements_on_grid const &obe)
Create a one-body elements along specific k-path.
Definition loaders.cpp:430
std::pair< double, one_body_elements_on_grid > one_body_elements_from_dft_converter(std::string const &filename, double threshold, bool diagonalize_hloc)
Create a one-body elements with orthonormalized projectors.
Definition loaders.cpp:343
one_body_elements_on_grid one_body_elements_with_theta_projectors(std::string const &filename, one_body_elements_on_grid const &obe)
Create a one-body elements with the projectors.
Definition loaders.cpp:390
one_body_elements_on_grid read_theta_projectors_for_obe(const std::string &filename, const one_body_elements_on_grid &obe)
Definition loaders.cpp:358
std::pair< double, one_body_elements_on_grid > read_obe_from_dft_converter_hdf5(std::string const &filename, double threshold, bool diagonalize_hloc)
Definition loaders.cpp:262
one_body_elements_on_grid read_data_on_high_symm_path_for_obe(const std::string &filename, const one_body_elements_on_grid &obe)
Definition loaders.cpp:402
std::pair< nda::array< std::vector< long >, 2 >, nda::array< nda::matrix< dcomplex >, 2 > > discover_symmetries(nda::array< nda::matrix< dcomplex >, 2 > const &Hloc0, std::vector< atomic_orbs > const &atomic_shells, double block_threshold, bool diagonalize_hloc)
Find symmetries of the component of a Hamiltonian to determine a GF block structure.
Definition loaders.cpp:44
A one-body elements struct for GW (CoQui) calculations.
A one-body elements struct where all of the underlying data exists on a fixed momentum grid.