mirror of
https://github.com/triqs/dft_tools
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99 lines
3.3 KiB
C++
99 lines
3.3 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_BRAVAIS_LATTICE_H
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#define TRIQS_LATTICE_BRAVAIS_LATTICE_H
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#include <triqs/arrays/array.hpp>
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#include <triqs/arrays/matrix.hpp>
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#include <triqs/arrays/vector.hpp>
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#include <triqs/utility/exceptions.hpp>
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#include <map>
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#include <string>
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#include <unordered_map>
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namespace triqs { namespace lattice_tools {
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namespace tqa = triqs::arrays;
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using tqa::array; using tqa::array_view; using tqa::matrix_view;using tqa::matrix;using tqa::range;
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typedef tqa::vector <double> R_type;
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typedef tqa::vector <double> K_type;
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typedef tqa::vector_view<double> R_view_type;
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typedef tqa::vector_view<double> K_view_type;
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typedef std::complex<double> dcomplex;
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class bravais_lattice {
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public :
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typedef matrix<double> units_type;
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typedef std::unordered_map<std::string, R_type> orbital_type; // name -> position in space
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bravais_lattice(units_type const & units);
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size_t n_orbitals() const {return orbitals_.size();}
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units_type const & units() const { return units_;}
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size_t dim() const { return dim_; }
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/**
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* Push_back mechanism of a pair orbital_name -> position in R^3
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* VectorType is anything from which a tqa::vector <double> can be constructed
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*/
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template<typename VectorType>
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void push_back(std::string const & s, VectorType && v) { orbitals_.insert(std::make_pair(s,std::forward<VectorType>(v)));}
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/***
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* Transform into real coordinates.
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* @param[in] x : coordinates in the basis :unit_i arrays::vector or vector_view
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* @return Coordinates in R^3 ("real" coordinates)
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*/
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template<typename R>
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R_view_type lattice_to_real_coordinates(R const & x) const {
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R_type res(3); res() =0;
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for (size_t i =0; i< dim();i++) res += x (i) * units_(i,range());
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return(res);
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}
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protected :
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units_type units_;
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size_t dim_;
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orbital_type orbitals_;
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};
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class brillouin_zone {
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bravais_lattice lattice_;
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tqa::matrix<double> K_reciprocal, K_reciprocal_inv;
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public :
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brillouin_zone( bravais_lattice const & bl_);
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bravais_lattice lattice() const { return lattice_;}
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/***
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* Transform into real coordinates.
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* @param[in] k : coordinates in the basis (K_reciprocal_i)
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* @return Coordinates in R^3 ("real" coordinates)
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*/
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K_view_type lattice_to_real_coordinates (K_view_type const & k) const;
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/// Inverse of latt_to_real_k
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K_view_type real_to_lattice_coordinates (K_view_type const & k) const;
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};
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}}
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#endif
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