mirror of
https://github.com/triqs/dft_tools
synced 2024-12-25 22:03:43 +01:00
fc2a620eae
- improve the mem_block and shared_block. - the reference counting is now done in the mem_block and shared_block, removing the need of shared_ptr. - speed tests shows that shared_ptr is very slow (due to thread safety?) the new version is much better, though not perfect. - Hence introducing weak views. - also : -- clean the guard mechanism for python (to allow returning from python without any python ref left). -- clean code, add documentation for mem_block -- remove nan init, which was not working, and corresponding test -- serialisation of view still unchanged (need to forbid serialization of view ??). - tests ok, incl. valgrind tests.
100 lines
3.3 KiB
C++
100 lines
3.3 KiB
C++
/*******************************************************************************
|
|
*
|
|
* TRIQS: a Toolbox for Research in Interacting Quantum Systems
|
|
*
|
|
* Copyright (C) 2011 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/>.
|
|
*
|
|
******************************************************************************/
|
|
#ifndef TRIQS_LATTICE_BRAVAIS_LATTICE_H
|
|
#define TRIQS_LATTICE_BRAVAIS_LATTICE_H
|
|
#include <triqs/arrays/array.hpp>
|
|
#include <triqs/arrays/matrix.hpp>
|
|
#include <triqs/arrays/vector.hpp>
|
|
#include <triqs/utility/exceptions.hpp>
|
|
#include <unordered_map>
|
|
#include <map>
|
|
#include <string>
|
|
#include <unordered_map>
|
|
|
|
namespace triqs { namespace lattice_tools {
|
|
|
|
namespace tqa = triqs::arrays;
|
|
using tqa::array; using tqa::array_view; using tqa::matrix_view;using tqa::matrix;using tqa::range;
|
|
|
|
typedef tqa::vector <double> R_type;
|
|
typedef tqa::vector <double> K_type;
|
|
typedef tqa::vector_view<double> R_view_type;
|
|
typedef tqa::vector_view<double> K_view_type;
|
|
typedef std::complex<double> dcomplex;
|
|
|
|
class bravais_lattice {
|
|
public :
|
|
typedef matrix<double> units_type;
|
|
typedef std::unordered_map<std::string, R_type> orbital_type; // name -> position in space
|
|
|
|
bravais_lattice(units_type const & units);
|
|
|
|
size_t n_orbitals() const {return orbitals_.size();}
|
|
units_type const & units() const { return units_;}
|
|
size_t dim() const { return dim_; }
|
|
|
|
/**
|
|
* Push_back mechanism of a pair orbital_name -> position in R^3
|
|
* VectorType is anything from which a tqa::vector <double> can be constructed
|
|
*/
|
|
template<typename VectorType>
|
|
void push_back(std::string const & s, VectorType && v) { orbitals_.insert(std::make_pair(s,std::forward<VectorType>(v)));}
|
|
|
|
/***
|
|
* Transform into real coordinates.
|
|
* @param[in] x : coordinates in the basis :unit_i arrays::vector or vector_view
|
|
* @return Coordinates in R^3 ("real" coordinates)
|
|
*/
|
|
template<typename R>
|
|
R_view_type lattice_to_real_coordinates(R const & x) const {
|
|
R_type res(3); res() =0;
|
|
for (size_t i =0; i< dim();i++) res += x (i) * units_(i,range());
|
|
return(res);
|
|
}
|
|
|
|
protected :
|
|
units_type units_;
|
|
size_t dim_;
|
|
orbital_type orbitals_;
|
|
};
|
|
|
|
class brillouin_zone {
|
|
bravais_lattice lattice_;
|
|
tqa::matrix<double> K_reciprocal, K_reciprocal_inv;
|
|
public :
|
|
|
|
brillouin_zone( bravais_lattice const & bl_);
|
|
bravais_lattice lattice() const { return lattice_;}
|
|
|
|
/***
|
|
* Transform into real coordinates.
|
|
* @param[in] k : coordinates in the basis (K_reciprocal_i)
|
|
* @return Coordinates in R^3 ("real" coordinates)
|
|
*/
|
|
K_view_type lattice_to_real_coordinates (K_view_type const & k) const;
|
|
|
|
/// Inverse of latt_to_real_k
|
|
K_view_type real_to_lattice_coordinates (K_view_type const & k) const;
|
|
};
|
|
|
|
}}
|
|
#endif
|