mirror of
https://github.com/triqs/dft_tools
synced 2024-11-01 03:33:50 +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++
/*******************************************************************************
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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 "./bravais_lattice.hpp"
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#include "./brillouin_zone.hpp"
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#include <triqs/arrays/blas_lapack/dot.hpp>
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#include <triqs/arrays/linalg/det_and_inverse.hpp>
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#include <triqs/arrays/linalg/cross_product.hpp>
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namespace triqs {
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namespace lattice {
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const double almost_zero = 1e-10;
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bravais_lattice::bravais_lattice(matrix<double> const& units__, std::vector<r_t> atom_orb_pos_,
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std::vector<std::string> atom_orb_name_)
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: units_(3, 3), atom_orb_pos(atom_orb_pos_), atom_orb_name(atom_orb_name_) {
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dim_ = first_dim(units__);
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if ((dim_ < 1) || (dim_ > 3)) TRIQS_RUNTIME_ERROR << " units matrix must be square matrix of size 1, 2 or 3";
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using arrays::range;
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auto r = range(0, dim_);
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units_() = 0;
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units_(r, r) = units__(r, r);
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// First complete the basis. Add some tests for safety
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arrays::vector<double> ux(3), uy(3), uz(3);
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double delta;
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auto _ = range{};
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switch (dim_) {
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case 1:
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ux = units_(0, _);
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uz() = 0;
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uz(1) = 1;
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uz = uz - dot(uz, ux) * ux;
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// no luck, ux was parallel to z, another one must work
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if (sqrt(dot(uz, uz)) < almost_zero) {
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uz() = 0;
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uz(2) = 1; // 0,0,1;
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uz = uz - dot(uz, ux) * ux;
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}
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uz /= sqrt(dot(uz, uz));
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uy = cross_product(uz, ux);
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uy = uy / sqrt(dot(uy, uy)); // uy can not be 0
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units_(1, _) = uz;
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units_(2, _) = uy;
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break;
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case 2:
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uy() = 0;
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uy(2) = 1;
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uy = cross_product(units_(0, _), units_(1, _));
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delta = sqrt(dot(uy, uy));
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using std::abs;
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if (abs(delta) < almost_zero) TRIQS_RUNTIME_ERROR << "Bravais Lattice : the 2 vectors of unit are not independent : " << units__;
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units_(2, _) = uy / delta;
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break;
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case 3:
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TRIQS_RUNTIME_ERROR << " 3d bravais lattice not implemented";
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break;
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}
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}
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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, bravais_lattice const& bl) {
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h5::group gr = fg.create_group(subgroup_name);
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h5_write(gr, "units", bl.units_); // NOT COMPLETE
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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, bravais_lattice& bl) {
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h5::group gr = fg.open_group(subgroup_name);
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matrix<double> u;
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h5_read(gr, "units", u);
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bl = bravais_lattice{u}; // NOT COMPLETE
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}
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//------------------------------------------------------------------------------------
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//------------------------------------------------------------------------------------
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brillouin_zone::brillouin_zone(bravais_lattice const& bl_) : lattice_(bl_), K_reciprocal(3, 3) {
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using arrays::range;
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auto _ = range{};
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auto Units = lattice().units();
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double delta = dot(Units(0, _), cross_product(Units(1, _), Units(2, _)));
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if (abs(delta) < almost_zero) TRIQS_RUNTIME_ERROR << "Brillouin Zone : the 3 vectors of Units are not independant" << Units;
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K_reciprocal(0, _) = cross_product(Units(1, _), Units(2, _)) / delta;
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K_reciprocal(1, _) = cross_product(Units(2, _), Units(0, _)) / delta;
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K_reciprocal(2, _) = cross_product(Units(0, _), Units(1, _)) / delta;
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K_reciprocal = K_reciprocal * 2 * M_PI;
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K_reciprocal_inv = inverse(K_reciprocal);
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}
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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, brillouin_zone const& bz) {
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h5::group gr = fg.create_group(subgroup_name);
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h5_write(gr, "bravais_lattice", bz.lattice_);
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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, brillouin_zone& bz) {
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h5::group gr = fg.open_group(subgroup_name);
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bravais_lattice bl;
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h5_read(gr, "bravais_lattice", bl);
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bz = brillouin_zone{bl};
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}
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}
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} // namespaces
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