mirror of
https://github.com/triqs/dft_tools
synced 2024-11-01 03:33:50 +01:00
76 lines
2.5 KiB
C++
76 lines
2.5 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/>.
|
||
|
|
*
|
||
|
|
******************************************************************************/
|
||
|
|
#include "./bz_mesh.hpp"
|
||
|
|
#include "./grid_generator.hpp"
|
||
|
|
namespace triqs {
|
||
|
|
namespace lattice {
|
||
|
|
|
||
|
|
bz_mesh::bz_mesh(brillouin_zone const &bz, int n_l) : bz(bz) {
|
||
|
|
// compute the k points
|
||
|
|
for (auto grid = grid_generator{bz.lattice().dim(), n_l}; grid; ++grid) k_pt_stack.push_back(*grid);
|
||
|
|
}
|
||
|
|
|
||
|
|
// locate the closest point : VERY PRIMITIVE : TO BE IMPROVED (kd-tree ?)
|
||
|
|
long bz_mesh::locate_neighbours(k_t k) const {
|
||
|
|
// reduction to the BZ ?
|
||
|
|
// very slow : improve with a kd-tree ?
|
||
|
|
double d_min = 100; // > pi
|
||
|
|
auto sqr = [](double x) { return x * x; };
|
||
|
|
int pos = 0, pos_min = 0;
|
||
|
|
for (auto const &p : k_pt_stack) {
|
||
|
|
int dim = k.size();
|
||
|
|
double d = 0;
|
||
|
|
for (int i = 0; i < dim; ++i) d += sqr(k(i) - p(i));
|
||
|
|
if (d < d_min) {
|
||
|
|
d_min = d;
|
||
|
|
pos_min = pos;
|
||
|
|
}
|
||
|
|
pos++;
|
||
|
|
}
|
||
|
|
return pos;
|
||
|
|
}
|
||
|
|
|
||
|
|
/// Write into HDF5
|
||
|
|
void h5_write(h5::group fg, std::string subgroup_name, bz_mesh const &m) {
|
||
|
|
h5::group gr = fg.create_group(subgroup_name);
|
||
|
|
h5_write(gr, "domain", m.domain());
|
||
|
|
auto kp = matrix<double>(m.k_pt_stack.size(), 3);
|
||
|
|
kp() = 0;
|
||
|
|
for (int i = 0; i < m.k_pt_stack.size(); ++i) kp(i, range{}) = m.k_pt_stack[i];
|
||
|
|
h5_write(gr, "k_pt_stack", kp);
|
||
|
|
}
|
||
|
|
|
||
|
|
/// Read from HDF5
|
||
|
|
void h5_read(h5::group fg, std::string subgroup_name, bz_mesh &m) {
|
||
|
|
h5::group gr = fg.open_group(subgroup_name);
|
||
|
|
brillouin_zone dom;
|
||
|
|
h5_read(gr, "domain", dom);
|
||
|
|
matrix<double> kp;
|
||
|
|
h5_read(gr, "k_pt_stack", kp);
|
||
|
|
std::vector<k_t> k_pt_stack;
|
||
|
|
int s = first_dim(kp);
|
||
|
|
for (int i = 0; i < s; ++i) k_pt_stack[i] = kp(i, range{});
|
||
|
|
m = bz_mesh(std::move(dom), k_pt_stack);
|
||
|
|
}
|
||
|
|
}
|
||
|
|
} // namespaces
|
||
|
|
|