mirror of
https://github.com/triqs/dft_tools
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83 lines
3.0 KiB
C++
83 lines
3.0 KiB
C++
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/*******************************************************************************
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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) 2011-2014 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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#pragma once
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#include <triqs/arrays.hpp>
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#include <string>
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#include <vector>
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namespace triqs {
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namespace lattice {
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using r_t = arrays::vector<double>;
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using k_t = arrays::vector<double>;
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using dcomplex = std::complex<double>;
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using arrays::matrix;
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using arrays::array;
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using arrays::range;
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// --------------------------------------------------------
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class bravais_lattice {
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public:
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using point_t = std::vector<int>; // domain concept. PUT on STACK
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bravais_lattice(matrix<double> const& units, std::vector<r_t> atom_orb_pos, std::vector<std::string> atom_orb_name);
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bravais_lattice(matrix<double> const& units, std::vector<r_t> atom_orb_pos)
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: bravais_lattice(units, atom_orb_pos, std::vector<std::string>(atom_orb_pos.size(), "")) {}
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bravais_lattice(matrix<double> const& units) : bravais_lattice(units, std::vector<r_t>{{0, 0, 0}}) {}
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bravais_lattice() : bravais_lattice(arrays::make_unit_matrix<double>(3)) {}
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int n_orbitals() const { return atom_orb_name.size(); }
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arrays::matrix_const_view<double> units() const { return units_; }
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int dim() const { return dim_; }
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/// Transform into real coordinates.
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template <typename R> r_t lattice_to_real_coordinates(R const& x) const {
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r_t res(3);
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res() = 0;
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for (int 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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/// Write into HDF5
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friend void h5_write(h5::group fg, std::string subgroup_name, bravais_lattice const& bl);
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/// Read from HDF5
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friend void h5_read(h5::group fg, std::string subgroup_name, bravais_lattice& bl);
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// BOOST Serialization
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friend class boost::serialization::access;
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template <class Archive> void serialize(Archive& ar, const unsigned int version) {
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ar& boost::serialization::make_nvp("units", units_);
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ar& boost::serialization::make_nvp("atom_orb_pos", atom_orb_pos);
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ar& boost::serialization::make_nvp("atom_orb_name", atom_orb_name);
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}
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private:
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matrix<double> units_;
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std::vector<r_t> atom_orb_pos; // atom_orb_pos[i] = position of ith atoms/orbitals in the unit cell
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std::vector<std::string> atom_orb_name; // names of these atoms/orbitals.
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int dim_;
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};
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}
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}
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