mirror of
https://github.com/triqs/dft_tools
synced 2024-12-26 14:23:38 +01:00
3aa380ba9d
When constructing the last unit vector in 2D, the sanity check was wrong because of usage of abs instead of std::abs. Added method energy_on_bz_path_2 that returns the energy *matrix* at each k point on a given path instead of the eigenvalues of this matrix. The name of the function should be changed (to energy_matrix_on_bz_path?) Renaming energies_on_bz_path_2 to energy_matrix_on_bz_path
125 lines
4.5 KiB
C++
125 lines
4.5 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 "./bravais_lattice.hpp"
|
|
#include "./brillouin_zone.hpp"
|
|
#include <triqs/arrays/blas_lapack/dot.hpp>
|
|
#include <triqs/arrays/linalg/det_and_inverse.hpp>
|
|
#include <triqs/arrays/linalg/cross_product.hpp>
|
|
namespace triqs {
|
|
namespace lattice {
|
|
|
|
const double almost_zero = 1e-10;
|
|
|
|
bravais_lattice::bravais_lattice(matrix<double> const& units__, std::vector<r_t> atom_orb_pos_,
|
|
std::vector<std::string> atom_orb_name_)
|
|
: units_(3, 3), atom_orb_pos(atom_orb_pos_), atom_orb_name(atom_orb_name_) {
|
|
dim_ = first_dim(units__);
|
|
if ((dim_ < 1) || (dim_ > 3)) TRIQS_RUNTIME_ERROR << " units matrix must be square matrix of size 1, 2 or 3";
|
|
using arrays::range;
|
|
auto r = range(0, dim_);
|
|
units_() = 0;
|
|
units_(r, r) = units__(r, r);
|
|
// First complete the basis. Add some tests for safety
|
|
arrays::vector<double> ux(3), uy(3), uz(3);
|
|
double delta;
|
|
auto _ = range{};
|
|
switch (dim_) {
|
|
case 1:
|
|
ux = units_(0, _);
|
|
uz() = 0;
|
|
uz(1) = 1;
|
|
uz = uz - dot(uz, ux) * ux;
|
|
// no luck, ux was parallel to z, another one must work
|
|
if (sqrt(dot(uz, uz)) < almost_zero) {
|
|
uz() = 0;
|
|
uz(2) = 1; // 0,0,1;
|
|
uz = uz - dot(uz, ux) * ux;
|
|
}
|
|
uz /= sqrt(dot(uz, uz));
|
|
uy = cross_product(uz, ux);
|
|
uy = uy / sqrt(dot(uy, uy)); // uy can not be 0
|
|
units_(1, _) = uz;
|
|
units_(2, _) = uy;
|
|
break;
|
|
case 2:
|
|
uy() = 0;
|
|
uy(2) = 1;
|
|
uy = cross_product(units_(0, _), units_(1, _));
|
|
delta = sqrt(dot(uy, uy));
|
|
using std::abs;
|
|
if (abs(delta) < almost_zero) TRIQS_RUNTIME_ERROR << "Bravais Lattice : the 2 vectors of unit are not independent : " << units__;
|
|
units_(2, _) = uy / delta;
|
|
break;
|
|
case 3:
|
|
TRIQS_RUNTIME_ERROR << " 3d bravais lattice not implemented";
|
|
break;
|
|
}
|
|
}
|
|
//------------------------------------------------------------------------------------
|
|
|
|
/// Write into HDF5
|
|
void h5_write(h5::group fg, std::string subgroup_name, bravais_lattice const& bl) {
|
|
h5::group gr = fg.create_group(subgroup_name);
|
|
h5_write(gr, "units", bl.units_); // NOT COMPLETE
|
|
}
|
|
|
|
/// Read from HDF5
|
|
void h5_read(h5::group fg, std::string subgroup_name, bravais_lattice& bl) {
|
|
h5::group gr = fg.open_group(subgroup_name);
|
|
matrix<double> u;
|
|
h5_read(gr, "units", u);
|
|
bl = bravais_lattice{u}; // NOT COMPLETE
|
|
}
|
|
|
|
//------------------------------------------------------------------------------------
|
|
//------------------------------------------------------------------------------------
|
|
|
|
brillouin_zone::brillouin_zone(bravais_lattice const& bl_) : lattice_(bl_), K_reciprocal(3, 3) {
|
|
using arrays::range;
|
|
auto _ = range{};
|
|
auto Units = lattice().units();
|
|
double delta = dot(Units(0, _), cross_product(Units(1, _), Units(2, _)));
|
|
if (abs(delta) < almost_zero) TRIQS_RUNTIME_ERROR << "Brillouin Zone : the 3 vectors of Units are not independant" << Units;
|
|
K_reciprocal(0, _) = cross_product(Units(1, _), Units(2, _)) / delta;
|
|
K_reciprocal(1, _) = cross_product(Units(2, _), Units(0, _)) / delta;
|
|
K_reciprocal(2, _) = cross_product(Units(0, _), Units(1, _)) / delta;
|
|
K_reciprocal = K_reciprocal * 2 * M_PI;
|
|
K_reciprocal_inv = inverse(K_reciprocal);
|
|
}
|
|
|
|
//------------------------------------------------------------------------------------
|
|
/// Write into HDF5
|
|
void h5_write(h5::group fg, std::string subgroup_name, brillouin_zone const& bz) {
|
|
h5::group gr = fg.create_group(subgroup_name);
|
|
h5_write(gr, "bravais_lattice", bz.lattice_);
|
|
}
|
|
|
|
/// Read from HDF5
|
|
void h5_read(h5::group fg, std::string subgroup_name, brillouin_zone& bz) {
|
|
h5::group gr = fg.open_group(subgroup_name);
|
|
bravais_lattice bl;
|
|
h5_read(gr, "bravais_lattice", bl);
|
|
bz = brillouin_zone{bl};
|
|
}
|
|
}
|
|
} // namespaces
|
|
|