mirror of
https://github.com/triqs/dft_tools
synced 2024-10-31 19:23:45 +01:00
8c725f8d5e
- h5/make_h5.... only used in parameters. - old boost includes before C++11 - remove boost serialization, make macro TRIQS_MAKE_NVP temporarely - remove boost::is_complex (can be written in 2 lines...) - move some lib in cpp
83 lines
3.0 KiB
C++
83 lines
3.0 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 <triqs/arrays.hpp>
|
|
#include <string>
|
|
#include <vector>
|
|
|
|
namespace triqs {
|
|
namespace lattice {
|
|
|
|
using r_t = arrays::vector<double>;
|
|
using k_t = arrays::vector<double>;
|
|
using dcomplex = std::complex<double>;
|
|
using arrays::matrix;
|
|
using arrays::array;
|
|
using arrays::range;
|
|
|
|
// --------------------------------------------------------
|
|
|
|
class bravais_lattice {
|
|
|
|
public:
|
|
using point_t = std::vector<int>; // domain concept. PUT on STACK
|
|
|
|
bravais_lattice(matrix<double> const& units, std::vector<r_t> atom_orb_pos, std::vector<std::string> atom_orb_name);
|
|
bravais_lattice(matrix<double> const& units, std::vector<r_t> atom_orb_pos)
|
|
: bravais_lattice(units, atom_orb_pos, std::vector<std::string>(atom_orb_pos.size(), "")) {}
|
|
bravais_lattice(matrix<double> const& units) : bravais_lattice(units, std::vector<r_t>{{0, 0, 0}}) {}
|
|
bravais_lattice() : bravais_lattice(arrays::make_unit_matrix<double>(3)) {}
|
|
|
|
int n_orbitals() const { return atom_orb_name.size(); }
|
|
arrays::matrix_const_view<double> units() const { return units_; }
|
|
int dim() const { return dim_; }
|
|
|
|
/// Transform into real coordinates.
|
|
template <typename R> r_t lattice_to_real_coordinates(R const& x) const {
|
|
r_t res(3);
|
|
res() = 0;
|
|
for (int i = 0; i < dim_; i++) res += x(i) * units_(i, range{});
|
|
return res;
|
|
}
|
|
|
|
/// Write into HDF5
|
|
friend void h5_write(h5::group fg, std::string subgroup_name, bravais_lattice const& bl);
|
|
|
|
/// Read from HDF5
|
|
friend void h5_read(h5::group fg, std::string subgroup_name, bravais_lattice& bl);
|
|
|
|
// BOOST Serialization
|
|
friend class boost::serialization::access;
|
|
template <class Archive> void serialize(Archive& ar, const unsigned int version) {
|
|
ar& TRIQS_MAKE_NVP("units", units_);
|
|
ar& TRIQS_MAKE_NVP("atom_orb_pos", atom_orb_pos);
|
|
ar& TRIQS_MAKE_NVP("atom_orb_name", atom_orb_name);
|
|
}
|
|
|
|
private:
|
|
matrix<double> units_;
|
|
std::vector<r_t> atom_orb_pos; // atom_orb_pos[i] = position of ith atoms/orbitals in the unit cell
|
|
std::vector<std::string> atom_orb_name; // names of these atoms/orbitals.
|
|
int dim_;
|
|
};
|
|
}
|
|
}
|