mirror of
https://github.com/triqs/dft_tools
synced 2024-12-26 06:14:14 +01:00
92 lines
3.9 KiB
C++
92 lines
3.9 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_TIGHTBINDINGS_H
|
|
#define TRIQS_LATTICE_TIGHTBINDINGS_H
|
|
#include "bravais_lattice_and_brillouin_zone.hpp"
|
|
|
|
namespace triqs { namespace lattice_tools {
|
|
|
|
/**
|
|
For tightbinding Hamiltonian with fully localised orbitals
|
|
Model the ShortRangeFunctionOnBravaisLattice concept.
|
|
Overlap between orbital is taken as unit matrix.
|
|
*/
|
|
class tight_binding {
|
|
typedef std::vector<std::pair<std::vector<long>, matrix<dcomplex>>> displ_value_stack_t;
|
|
displ_value_stack_t displ_value_stack;
|
|
bravais_lattice bl_;
|
|
public :
|
|
typedef std::vector<long> arg_type;
|
|
|
|
///
|
|
tight_binding (bravais_lattice const & bl) : bl_(bl) {};
|
|
|
|
/// Underlying lattice
|
|
bravais_lattice const & lattice() const { return bl_;}
|
|
|
|
/// Number of bands, i.e. size of the matrix t(k)
|
|
size_t n_bands() const { return bl_.n_orbitals();}
|
|
|
|
/**
|
|
* Push_back mechanism of a pair displacement -> matrix
|
|
* VectorIntType is anything from which a std::vector<long> can be constructed
|
|
* MatrixDComplexType is anything from which a matrix<dcomplex> can be constructed
|
|
*/
|
|
template<typename VectorIntType, typename MatrixDComplexType>
|
|
void push_back(VectorIntType && v, MatrixDComplexType && m) {
|
|
std::vector<long> V(std::forward<VectorIntType>(v));
|
|
if (v.size() != bl_.dim()) TRIQS_RUNTIME_ERROR<<"tight_binding : displacement of incorrect size : got "<< v.size() << "instead of "<< bl_.dim();
|
|
matrix<dcomplex> M(std::forward<MatrixDComplexType>(m));
|
|
if (M.shape(0) != n_bands()) TRIQS_RUNTIME_ERROR<<"tight_binding : the first dim matrix is of size "<< M.shape(0) <<" instead of "<< n_bands();
|
|
if (M.shape(1) != n_bands()) TRIQS_RUNTIME_ERROR<<"tight_binding : the first dim matrix is of size "<< M.shape(1) <<" instead of "<< n_bands();
|
|
displ_value_stack.push_back(std::make_pair(std::move(V), std::move(M)));
|
|
}
|
|
|
|
void reserve(size_t n) { displ_value_stack.reserve(n);}
|
|
|
|
// iterators
|
|
typedef displ_value_stack_t::const_iterator const_iterator;
|
|
typedef displ_value_stack_t::iterator iterator;
|
|
const_iterator begin() const { return displ_value_stack.begin();}
|
|
const_iterator end() const { return displ_value_stack.end();}
|
|
iterator begin() { return displ_value_stack.begin();}
|
|
iterator end() { return displ_value_stack.end();}
|
|
};
|
|
|
|
/**
|
|
Factorized version of hopping (for speed)
|
|
k_in[:,n] is the nth vector
|
|
In the result, R[:,:,n] is the corresponding hopping t(k)
|
|
*/
|
|
array_view <dcomplex,3> hopping_stack (tight_binding const & TB, array_view<double,2> const & k_stack);
|
|
// not optimal ordering here
|
|
|
|
std::pair<array<double,1>, array<double,2> > dos(tight_binding const & TB, size_t nkpts, size_t neps);
|
|
std::pair<array<double,1>, array<double,1> > dos_patch(tight_binding const & TB, const array<double,2> & triangles, size_t neps, size_t ndiv);
|
|
array_view<double,2> energies_on_bz_path(tight_binding const & TB, K_view_type K1, K_view_type K2, size_t n_pts);
|
|
array_view<double,2> energies_on_bz_grid(tight_binding const & TB, size_t n_pts);
|
|
|
|
}}
|
|
|
|
#endif
|
|
|
|
|