Shirley Reduced Basis (SRB) version of Quantum Espresso
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This is the Shirley Reduced Basis (SRB) version of Quantum Espresso. The SRB is reduced order model for PWDFT that coarsely samples the BZ. To use the SRB, add this namelist to your input files: &srb use_srb = .true. / You also need to define Q_POINTS, which are the sparse BZ sample used to build the basis (+ periodic mirrors specified by ntrans) For 3D bulk systems, start with: Q_POINTS crystal 7 0.0 0.0 0.0 1.0 0.5 0.0 0.0 1.0 0.0 0.5 0.0 1.0 0.0 0.0 0.5 1.0 0.0 0.5 0.5 1.0 0.5 0.5 0.0 1.0 0.5 0.0 0.5 1.0 For 2D sheets in the x-y plane: Q_POINTS crystal 7 0.0 0.0 0.0 1.0 0.25 0.0 0.0 1.0 0.5 0.0 0.0 1.0 0.75 0.0 0.0 1.0 0.0 0.25 0.0 1.0 0.0 0.5 0.0 1.0 0.0 0.75 0.0 1.0 These can be tweaked based on the physics of the system. _NOTE_ There is temporarily an additional constraint that the order in the ATOMIC_SPECIES and ATOMIC_POSITIONS cards are consistent. For example, this is OK: ATOMIC_SPECIES Zn 65.39 Zn.UPF Cu 63.546 Cu.UPF ATOMIC_POSITIONS crystal Zn 0.21780000 0.21780000 0.21780000 Zn -0.21780000 0.00000000 0.00000000 Cu -0.34400000 -0.34400000 -0.34400000 But this is not: ATOMIC_SPECIES Cu 63.546 Cu.UPF Zn 65.39 Zn.UPF ATOMIC_POSITIONS crystal Zn 0.21780000 0.21780000 0.21780000 Zn -0.21780000 0.00000000 0.00000000 Cu -0.34400000 -0.34400000 -0.34400000 Nor is this: ATOMIC_SPECIES Zn 65.39 Zn.UPF Cu 63.546 Cu.UPF ATOMIC_POSITIONS crystal Zn 0.21780000 0.21780000 0.21780000 Cu -0.34400000 -0.34400000 -0.34400000 Zn -0.21780000 0.00000000 0.00000000 There are additional optional parameters: * basis_life (int) sets the number of SCF iterations each basis is used for. * Default: 1 * Recommended: 3 * ntrans(1:3) (int) defines the number of periodic mirrors of the unit BZ, [0:1]^3, in which to translate k-points. * Default: 1 * Recommended: ntrans(i) = 0 for i without k-points, e.g. i=3 for x-y sheet * trace_tol (double) defines largest tolerated error in the norm of the overlap matrix composed of bands at the input q-points. This is analogous to the maximum variance removed in principal component analysis. Negative values are treated as zero. * Default: 1.D-7 * Recommended: 1.D-7 * max_basis_size (int) puts an upper limit on the size of the basis. Negative values are treated as infinity. * Default: -1 * Recommended: -1 (use trace_tol instead) * rho_reduced (logical) specifies the use of the dense, reduced density matrix method, which faster when 4*nbnd*nq > nbasis * Default: .true. * Recommended: .true. * aux_tol (double) defines the largest tolerated error in the norm of the overlap matrix composed of projectors at the input k-points. Similar to trace_tol, but for projectors and exact (no Shirley interpolation) * Default: 3.D-3 * Recommended: 3.D-3 * min_aux_size (integer) defines the minimum number of atoms per type for that type to use an auxilary basis. * Default: 16 * Recommended: 16 * freeze_basis (double) defines the energy convergence at which to stop updating the basis. Negative values signal to use sqrt(conv_thr) * Default: -1 * Recommended: -1 * srb_debug (logical) specifies the inclusion of debugging checks, mostly in the procedure to build the basis * Default: .false. * Recommended: .false. * use_cuda (logical) specifies the use of GPU accelerated routines * Default: .false. * Recommended: .true. if you have GPU's in your system ---- This is the distribution of the Quantum ESPRESSO suite of codes (ESPRESSO: opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization), promoted by the IOM-DEMOCRITOS National Simulation Center of the Italian CNR (http://www.democritos.it). Quick installation instructions for the impatient: ./configure [options] make all ("make" alone prints a list of acceptable targets). Binaries go in bin/. For more information, see the general documentation in directory Doc/, package-specific documentation in */Doc/, and the web site http://www.quantum-espresso.org/ All the material included in this distribution 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 2 of the License, or (at your option) any later version. These programs are distributed in the hope that they 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 this program; if not, write to the Free Software Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.
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