mirror of
https://github.com/triqs/dft_tools
synced 2024-11-01 03:33:50 +01:00
76 lines
2.6 KiB
C++
76 lines
2.6 KiB
C++
/*******************************************************************************
|
|
*
|
|
* TRIQS: a Toolbox for Research in Interacting Quantum Systems
|
|
*
|
|
* Copyright (C) 2011-2014 by M. Ferrero, O. Parcollet
|
|
*
|
|
* TRIQS 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.
|
|
*
|
|
* TRIQS 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
|
|
* TRIQS. If not, see <http://www.gnu.org/licenses/>.
|
|
*
|
|
******************************************************************************/
|
|
#pragma once
|
|
#include "./bravais_lattice.hpp"
|
|
|
|
namespace triqs {
|
|
namespace lattice {
|
|
|
|
class brillouin_zone {
|
|
|
|
public:
|
|
using point_t = k_t; // domain concept
|
|
|
|
brillouin_zone() { // default construction, 3d cubic lattice
|
|
K_reciprocal = arrays::make_unit_matrix<double>(3);
|
|
K_reciprocal_inv() = K_reciprocal;
|
|
}
|
|
|
|
/// Construct from a bravais_lattice
|
|
brillouin_zone(bravais_lattice const& bl_);
|
|
|
|
/// Access to the underlying bravais lattice
|
|
bravais_lattice lattice() const { return lattice_; }
|
|
|
|
/// Transform from lattice to real coordinates
|
|
template <typename K> k_t lattice_to_real_coordinates(K const& k) const { return _transfo_impl(k, K_reciprocal); }
|
|
|
|
/// Transform from real to lattice coordinates
|
|
template <typename K> k_t real_to_lattice_coordinates(K const& k) const { return _transfo_impl(k, K_reciprocal_inv); }
|
|
|
|
/// Write into HDF5
|
|
friend void h5_write(h5::group fg, std::string subgroup_name, brillouin_zone const& bz);
|
|
|
|
/// Read from HDF5
|
|
friend void h5_read(h5::group fg, std::string subgroup_name, brillouin_zone& bz);
|
|
|
|
// BOOST Serialization
|
|
friend class boost::serialization::access;
|
|
template <class Archive> void serialize(Archive& ar, const unsigned int version) {
|
|
ar& boost::serialization::make_nvp("bravais_lattice", lattice_);
|
|
}
|
|
|
|
private:
|
|
bravais_lattice lattice_;
|
|
arrays::matrix<double> K_reciprocal, K_reciprocal_inv;
|
|
|
|
template <typename K> k_t _transfo_impl(K const& k, arrays::matrix<double> const& K_base) const {
|
|
if (first_dim(k) != lattice().dim()) TRIQS_RUNTIME_ERROR << "latt_to_real_k : dimension of k must be " << lattice().dim();
|
|
k_t res(3);
|
|
res() = 0;
|
|
int dim = lattice().dim();
|
|
for (int i = 0; i < dim; i++) res += k(i) * K_reciprocal_inv(i, range{});
|
|
return res;
|
|
}
|
|
};
|
|
}
|
|
}
|