/******************************************************************************* * * 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 . * ******************************************************************************/ #include "tight_binding.hpp" #include #include #include "grid_generator.hpp" #include "functors.hpp" namespace triqs { namespace lattice_tools { using namespace std; using namespace tqa; //------------------------------------------------------ array_view hopping_stack (tight_binding const & TB, array_view const & k_stack) { auto TK = Fourier(TB); array res(TB.n_bands(), TB.n_bands(), k_stack.shape(1)); for(size_t i = 0; i energies_on_bz_path(tight_binding const & TB, K_view_type K1, K_view_type K2, size_t n_pts) { auto TK = Fourier(TB); const size_t norb=TB.lattice().n_orbitals(); const size_t ndim=TB.lattice().dim(); array eval(norb,n_pts); K_type dk = (K2 - K1)/double(n_pts), k = K1; for (size_t i =0; i energies_on_bz_grid(tight_binding const & TB, size_t n_pts) { auto TK = Fourier(TB); const size_t norb=TB.lattice().n_orbitals(); const size_t ndim=TB.lattice().dim(); grid_generator grid(ndim,n_pts); array eval(norb,grid.size()); for (; grid ; ++grid) { eval(range(),grid.index()) = linalg::eigenvalues( TK( (*grid) (range(0,ndim))), false); } return eval; } //------------------------------------------------------ std::pair, array > dos(tight_binding const & TB, size_t nkpts, size_t neps) { // The Fourier transform of TK // auto TK = Fourier(TB); // C++0x .... auto TK = Fourier(TB); // loop on the BZ const size_t ndim=TB.lattice().dim(); const size_t norb=TB.lattice().n_orbitals(); grid_generator grid(ndim,nkpts); array tempeval(norb); array evec(norb,norb,grid.size()); array eval(norb,grid.size()); if (norb ==1) for (; grid ; ++grid) { double ee = real(TK( (*grid) (range(0,ndim)))(0,0)); eval(0,grid.index()) =ee; evec(0,0,grid.index()) =1; } else for (; grid ; ++grid) { //cerr<<" index = "< eval_sl = eval(range(),grid.index()); array_view evec_sl = evec(range(),range(),grid.index()); std::tie (eval_sl,evec_sl) = linalg::eigenelements( TK( (*grid) (range(0,ndim)))); //, true); //cerr<< " point "<< *grid << " value "<< eval_sl<< endl; //" "<< (*grid) (range(0,ndim)) << endl; } // define the epsilon mesh, etc. array epsilon(neps); double epsmax = tqa::max_element(eval); double epsmin = tqa::min_element(eval); double deps=(epsmax-epsmin)/neps; //for (size_t i =0; i< neps; ++i) epsilon(i)= epsmin+i/(neps-1.0)*(epsmax-epsmin); for (size_t i =0; i< neps; ++i) epsilon(i)=epsmin+(i+0.5)*deps; // bin the eigenvalues according to their energy // NOTE: a is defined as an integer. it is the index for the DOS. //REPORT <<"Starting Binning ...."< rho (neps,norb);rho()=0; for(size_t l=0;l, array > dos_patch(tight_binding const & TB, const array & triangles, size_t neps, size_t ndiv) { // WARNING: This version only works for a single band Hamiltonian in 2 dimensions!!!! // triangles is an array of points defining the triangles of the patch // neps in the number of bins in energy // ndiv in the number of divisions used to divide the triangles //const size_t ndim=TB.lattice().dim(); //const size_t norb=TB.lattice().n_orbitals(); int ntri = triangles.shape(0)/3; array dos(neps); // Check consistency const size_t ndim=TB.lattice().dim(); //const size_t norb=TB.lattice().n_orbitals(); if (ndim !=2) TRIQS_RUNTIME_ERROR<<"dos_patch : dimension 2 only !"; if (triangles.shape(1) != ndim) TRIQS_RUNTIME_ERROR<<"dos_patch : the second dimension of the 'triangle' array in not "< thop(1,1); array energ(nk), weight(nk); // a, b, c are the corners of the triangle // g the center of gravity taken from a array a(ndim), b(ndim), c(ndim), g(ndim), rv(ndim); int pt = 0; double s, t; // The Fourier transform of TK auto TK = Fourier(TB); // loop over the triangles for (int tri = 0; tri < ntri; tri++) { a = triangles(pt,range()); pt++; b = triangles(pt,range()); pt++; c = triangles(pt,range()); pt++; g = ((a+b+c)/3.0-a)/double(ndiv); // the area around a k point might be different from one triangle to the other // so I use it to weight the sum in the dos double area = abs(0.5*((b(0)-a(0))*(c(1)-a(1))-(b(1)-a(1))*(c(0)-a(0)))/(ndiv*ndiv)); for (size_t i = 0; iepsmax) epsmax=energ(k_index); if (energ(k_index) epsilon(neps); double deps=(epsmax-epsmin)/neps; for (size_t i =0; i< neps; ++i) epsilon(i)= epsmin+i/(neps-1.0)*(epsmax-epsmin); // bin the eigenvalues according to their energy int ind; double totalweight(0.0); dos() = 0.0; for (size_t j = 0; j < nk; j++) { ind=int((energ(j)-epsmin)/deps); if (ind == int(neps)) ind--; dos(ind) += weight(j); totalweight += weight(j); } dos /= deps;// Normalize the DOS return std::make_pair(epsilon, dos); } }}