mirror of
https://github.com/triqs/dft_tools
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76 lines
2.5 KiB
C++
76 lines
2.5 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 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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#include "./bz_mesh.hpp"
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#include "./grid_generator.hpp"
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namespace triqs {
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namespace lattice {
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bz_mesh::bz_mesh(brillouin_zone const &bz, int n_l) : bz(bz) {
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// compute the k points
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for (auto grid = grid_generator{bz.lattice().dim(), n_l}; grid; ++grid) k_pt_stack.push_back(*grid);
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}
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// locate the closest point : VERY PRIMITIVE : TO BE IMPROVED (kd-tree ?)
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long bz_mesh::locate_neighbours(k_t k) const {
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// reduction to the BZ ?
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// very slow : improve with a kd-tree ?
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double d_min = 100; // > pi
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auto sqr = [](double x) { return x * x; };
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int pos = 0, pos_min = 0;
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for (auto const &p : k_pt_stack) {
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int dim = k.size();
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double d = 0;
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for (int i = 0; i < dim; ++i) d += sqr(k(i) - p(i));
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if (d < d_min) {
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d_min = d;
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pos_min = pos;
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}
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pos++;
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}
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return pos;
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}
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/// Write into HDF5
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void h5_write(h5::group fg, std::string subgroup_name, bz_mesh const &m) {
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h5::group gr = fg.create_group(subgroup_name);
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h5_write(gr, "domain", m.domain());
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auto kp = matrix<double>(m.k_pt_stack.size(), 3);
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kp() = 0;
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for (int i = 0; i < m.k_pt_stack.size(); ++i) kp(i, range{}) = m.k_pt_stack[i];
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h5_write(gr, "k_pt_stack", kp);
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}
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/// Read from HDF5
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void h5_read(h5::group fg, std::string subgroup_name, bz_mesh &m) {
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h5::group gr = fg.open_group(subgroup_name);
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brillouin_zone dom;
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h5_read(gr, "domain", dom);
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matrix<double> kp;
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h5_read(gr, "k_pt_stack", kp);
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std::vector<k_t> k_pt_stack;
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int s = first_dim(kp);
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for (int i = 0; i < s; ++i) k_pt_stack[i] = kp(i, range{});
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m = bz_mesh(std::move(dom), k_pt_stack);
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}
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}
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} // namespaces
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