mirror of
https://github.com/triqs/dft_tools
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92 lines
3.9 KiB
C++
92 lines
3.9 KiB
C++
/*******************************************************************************
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*
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* TRIQS: a Toolbox for Research in Interacting Quantum Systems
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*
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* Copyright (C) 2011 by M. Ferrero, O. Parcollet
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*
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* TRIQS is free software: you can redistribute it and/or modify it under the
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* terms of the GNU General Public License as published by the Free Software
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* Foundation, either version 3 of the License, or (at your option) any later
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* version.
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*
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* TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
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* WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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* FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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* details.
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*
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* You should have received a copy of the GNU General Public License along with
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* TRIQS. If not, see <http://www.gnu.org/licenses/>.
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*
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******************************************************************************/
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#ifndef TRIQS_LATTICE_TIGHTBINDINGS_H
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#define TRIQS_LATTICE_TIGHTBINDINGS_H
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#include "bravais_lattice_and_brillouin_zone.hpp"
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namespace triqs { namespace lattice_tools {
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/**
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For tightbinding Hamiltonian with fully localised orbitals
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Model the ShortRangeFunctionOnBravaisLattice concept.
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Overlap between orbital is taken as unit matrix.
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*/
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class tight_binding {
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typedef std::vector<std::pair<std::vector<long>, matrix<dcomplex>>> displ_value_stack_t;
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displ_value_stack_t displ_value_stack;
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bravais_lattice bl_;
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public :
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typedef std::vector<long> arg_type;
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///
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tight_binding (bravais_lattice const & bl) : bl_(bl) {};
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/// Underlying lattice
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bravais_lattice const & lattice() const { return bl_;}
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/// Number of bands, i.e. size of the matrix t(k)
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size_t n_bands() const { return bl_.n_orbitals();}
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/**
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* Push_back mechanism of a pair displacement -> matrix
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* VectorIntType is anything from which a std::vector<long> can be constructed
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* MatrixDComplexType is anything from which a matrix<dcomplex> can be constructed
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*/
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template<typename VectorIntType, typename MatrixDComplexType>
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void push_back(VectorIntType && v, MatrixDComplexType && m) {
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std::vector<long> V(std::forward<VectorIntType>(v));
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if (v.size() != bl_.dim()) TRIQS_RUNTIME_ERROR<<"tight_binding : displacement of incorrect size : got "<< v.size() << "instead of "<< bl_.dim();
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matrix<dcomplex> M(std::forward<MatrixDComplexType>(m));
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if (M.len(0) != n_bands()) TRIQS_RUNTIME_ERROR<<"tight_binding : the first dim matrix is of size "<< M.len(0) <<" instead of "<< n_bands();
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if (M.len(1) != n_bands()) TRIQS_RUNTIME_ERROR<<"tight_binding : the first dim matrix is of size "<< M.len(1) <<" instead of "<< n_bands();
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displ_value_stack.push_back(std::make_pair(std::move(V), std::move(M)));
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}
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void reserve(size_t n) { displ_value_stack.reserve(n);}
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// iterators
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typedef displ_value_stack_t::const_iterator const_iterator;
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typedef displ_value_stack_t::iterator iterator;
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const_iterator begin() const { return displ_value_stack.begin();}
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const_iterator end() const { return displ_value_stack.end();}
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iterator begin() { return displ_value_stack.begin();}
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iterator end() { return displ_value_stack.end();}
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};
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/**
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Factorized version of hopping (for speed)
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k_in[:,n] is the nth vector
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In the result, R[:,:,n] is the corresponding hopping t(k)
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*/
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array_view <dcomplex,3> hopping_stack (tight_binding const & TB, array_view<double,2> const & k_stack);
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// not optimal ordering here
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std::pair<array<double,1>, array<double,2> > dos(tight_binding const & TB, size_t nkpts, size_t neps);
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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);
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array_view<double,2> energies_on_bz_path(tight_binding const & TB, K_view_type K1, K_view_type K2, size_t n_pts);
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array_view<double,2> energies_on_bz_grid(tight_binding const & TB, size_t n_pts);
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}}
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#endif
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