mirror of
https://github.com/triqs/dft_tools
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97 lines
4.1 KiB
C++
97 lines
4.1 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_and_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 { namespace lattice_tools {
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using namespace tqa;
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using namespace std;
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//using triqs::arrays::blas::dot;
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const double almost_zero(1E-10);
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bravais_lattice::bravais_lattice( units_type const & units__) : units_(3,3), dim_(units__.shape(0)) {
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units_(range(0,dim_),range()) = units__();
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units_(range(dim_,3),range()) = 0;
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// First complete the basis. Add some tests for safety
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tqa::vector<double> ux(3),uy(3),uz(3);
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assert(dim_==2);
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switch (dim_) {
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case 1:
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ux = units_(0,range());
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uz() = 0; 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; 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,range()) = uz;
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units_(2,range()) = uy;
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break;
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case 2:
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uy() = 0; uy(2) = 1 ;
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uy = cross_product(units_(0,range()),units_(1,range()));
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double delta = sqrt(dot(uy,uy));
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if (abs(delta)<almost_zero) TRIQS_RUNTIME_ERROR<<"Tiling : the 2 vectors of unit are not independent";
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units_(2,range()) = uy /delta;
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}
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//cerr<<" Units = "<< units_<<endl;
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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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bravais_lattice::units_type Units(lattice().units());
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std::cout << Units << std::endl;
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double delta = dot(Units(0,range()), cross_product(Units(1,range()),Units(2,range())));
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std::cout << dot(Units(0,range()), cross_product(Units(1,range()),Units(2,range())))<<std::endl;
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std::cout << cross_product(Units(1,range()),Units(2,range()))<<std::endl;
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if (abs(delta)<almost_zero) TRIQS_RUNTIME_ERROR<<"Tiling : the 3 vectors of Units are not independant";
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K_reciprocal(0,range()) = cross_product(Units(1,range()),Units(2,range())) / delta;
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K_reciprocal(1,range()) = cross_product(Units(2,range()),Units(0,range())) / delta;
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K_reciprocal(2,range()) = cross_product(Units(0,range()),Units(1,range())) / delta;
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//for (size_t i =0; i< lattice().dim();i++) std::cerr << " K_reciprocal(" << i << ")/(2pi) = " << K_reciprocal(i,range())<< std::endl;
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const double pi = acos(-1.0);
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K_reciprocal = K_reciprocal*2*pi;
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K_reciprocal_inv = inverse(K_reciprocal);
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}
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K_view_type brillouin_zone::lattice_to_real_coordinates (K_view_type const & k) const {
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if (k.size()!=lattice().dim()) TRIQS_RUNTIME_ERROR<<"latt_to_real_k : dimension of k must be "<<lattice().dim();
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K_type res(3); res()=0; int dim = lattice().dim();
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for (int i =0; i< dim;i++) res += k (i) * K_reciprocal(i,range());
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return(res);
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}
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K_view_type brillouin_zone::real_to_lattice_coordinates (K_view_type const & k) const {
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if (k.size()!=lattice().dim()) TRIQS_RUNTIME_ERROR<<"latt_to_real_k : dimension of k must be "<<lattice().dim();
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K_type res(3);res()=0; int dim = lattice().dim();
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for (int i =0; i< dim;i++) res += k (i) * K_reciprocal_inv(i,range());
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return(res);
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}
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}}//namespaces
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