spherical_rotation.hpp

Go to the documentation of this file.

// Copyright (c) 2025--present, The Simons Foundation
// This file is part of TRIQS/modest 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 "../utils/defs.hpp"
#include "utils.hpp"
 
namespace triqs::modest::dft_tools {
 
  namespace wien2k {
    nda::matrix<dcomplex> get_spherical_to_dft_rotation(long l);
  } // namespace wien2k
 
  namespace vasp {
    nda::matrix<dcomplex> get_spherical_to_dft_rotation(long l);
  } // namespace vasp
 
  namespace qe {
    nda::matrix<dcomplex> get_spherical_to_dft_rotation(long l);
  } // namespace qe
 
  // Dispatcher function for backward compatibility with existing code
  inline nda::matrix<dcomplex> get_spherical_to_dft_rotation(DFTCode code, long l) {
    switch (code) {
      case DFTCode::Wien2k: return wien2k::get_spherical_to_dft_rotation(l);
      case DFTCode::VASP: return vasp::get_spherical_to_dft_rotation(l);
      case DFTCode::W90:
      case DFTCode::QuantumEspresso: return qe::get_spherical_to_dft_rotation(l);
      default: throw std::invalid_argument("Unknown DFTCode");
    }
  }
 
} // namespace triqs::modest::dft_tools