mirror of
https://github.com/triqs/dft_tools
synced 2024-11-01 19:53:45 +01:00
95 lines
2.5 KiB
C++
95 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/>.
|
|
*
|
|
******************************************************************************/
|
|
#pragma once
|
|
#include "./brillouin_zone.hpp"
|
|
|
|
namespace triqs {
|
|
namespace lattice {
|
|
|
|
/**
|
|
* Generate the point in a cuboid as an array<double,1> const &
|
|
*/
|
|
class grid_generator : public boost::iterator_facade<grid_generator, k_t const &, boost::forward_traversal_tag, k_t const &> {
|
|
friend class boost::iterator_core_access;
|
|
int dim, nkpts, nx, ny, nz, N_X, N_Y, N_Z, index_;
|
|
double step_x, step_y, step_z;
|
|
bool at_end;
|
|
k_t pt;
|
|
void init() {
|
|
nx = 0;
|
|
ny = 0;
|
|
nz = 0;
|
|
at_end = false;
|
|
index_ = 0;
|
|
N_X = nkpts;
|
|
N_Y = (dim > 1 ? nkpts : 1);
|
|
N_Z = (dim > 2 ? nkpts : 1);
|
|
step_x = 1.0 / double(N_X);
|
|
step_y = 1.0 / double(N_Y);
|
|
step_z = 1.0 / double(N_Z);
|
|
pt(0) = step_x / 2;
|
|
pt(1) = step_y / 2;
|
|
pt(2) = step_z / 2;
|
|
}
|
|
|
|
void increment() {
|
|
if (nx < N_X - 1) {
|
|
++nx;
|
|
pt(0) += step_x;
|
|
++index_;
|
|
return;
|
|
}
|
|
pt(0) = step_x / 2;
|
|
nx = 0;
|
|
if (ny < N_Y - 1) {
|
|
++ny;
|
|
pt(1) += step_y;
|
|
++index_;
|
|
return;
|
|
}
|
|
pt(1) = step_y / 2;
|
|
ny = 0;
|
|
if (nz < N_Z - 1) {
|
|
++nz;
|
|
pt(2) += step_z;
|
|
++index_;
|
|
return;
|
|
}
|
|
at_end = true;
|
|
}
|
|
|
|
value_type dereference() const { return pt; }
|
|
bool equal(grid_generator const &other) const {
|
|
return ((other.dim == dim) && (other.index_ == index_) && (other.nkpts == nkpts));
|
|
}
|
|
|
|
public:
|
|
/// dim : dimension, nkpts : number of k point in each dimension
|
|
grid_generator(int dim_, int nkpts_) : dim(dim_), nkpts(nkpts_), pt(3) { init(); }
|
|
grid_generator() : dim(3), nkpts(0), pt(3) { init(); }
|
|
int size() const { return (N_X * N_Y * N_Z); }
|
|
int index() const { return index_; }
|
|
operator bool() const { return !(at_end); }
|
|
};
|
|
}
|
|
}
|
|
|