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Superconducting Toolkit


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e4be329 2020-11-05 15:16:08 Mitsuaki Kawamura develop Merge remote-tracking branch 'remotes/qe-gitlab/develop' ...
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db63a2e 2020-11-03 20:43:51 Daniele Cesarini Fixed MKL discovery for 32bit systems
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esm-rism_ver.1.0 c95c5e4 2018-04-18 10:03:06 S.Nishihara of AdvanceSoft
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PW-1.3.1 4e747a2 2018-03-14 03:50:41 sbraccia
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gc-scf_v6.1 61684b9 2017-07-26 10:49:42 nisihara1
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fcp-rism_v6.1 87157a6 2017-06-30 15:47:23 nisihara1
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dfpttetra6.0 f2f3986 2017-03-22 15:20:05 Mitsuaki Kawamura
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README.md

q-e-logo

This is the distribution of the Quantum ESPRESSO suite of codes (ESPRESSO: opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization).

GPL v2

USAGE

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/

PACKAGES

  • PWscf: structural optimisation and molecular dynamics on the electronic ground state, with self-consistent solution of DFT equations;
  • CP: Car-Parrinello molecular dynamics;
  • PHonon: vibrational and dielectric properties from Density-Functional Perturbation Theory;
  • TD-DFPT: spectra from Time-dependent Density-Functional Perturbation Theory;
  • EPW: calculation of electron-phonon coefficients in metals;
  • PWneb: reaction pathways and transition states with the Nudged Elastic Band method;
  • GWL: many-body perturbation theory in the GW approach using ultra-localised Wannier functions and Lanczos chains.

Modular libraries

The following libraries have been isolated and partially encapsulated in view of their release for usage in other codes as well:

  • UtilXlib: performing basic MPI handling, error handling, timing handling.
  • FFTXlib: parallel (MPI and OpenMP) distributed three-dimensional FFTs, performing also load-balanced distribution of data (plane waves, G-vectors and real-space grids) across processors.
  • LAXlib: parallel distributed dense-matrix diagonalization, using ELPA, SCALapack, or a custom algorithm.
  • KS Solver: parallel iterative diagonalization for the Kohn-Sham Hamiltonian (represented as an operator),using block Davidson and band-by-band or block Conjugate-Gradient algorithms.
  • LRlib: performs a variety of tasks connected with (time-dependent) DFPT, to be used also in connection with Many-Body Perturbation Theory.

Contributing

Before contributing please read the Contribution Guidelines.

LICENSE

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.