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Superconducting Toolkit

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Rev.TimeAuthorMessage RSS
e4be32912020-11-05 15:16:08Mitsuaki KawamuraMerge remote-tracking branch 'remotes/qe-gitlab/develop' ...
f4be0b372020-11-04 19:39:35giannozzMerge branch 'develop' into 'develop' Fixed bug on CMake...
3dd338a52020-11-04 00:46:09Daniele CesariniImproved architecture discovery
1cf8d4372020-11-03 20:45:47Daniele CesariniForgot status message
db63a2e72020-11-03 20:43:51Daniele CesariniFixed MKL discovery for 32bit systems
47b35f062020-11-03 20:29:26Daniele CesariniFixed bug to pick up serial/threaded MKL/ARMPL precisely
bdeda7692020-11-03 20:28:22Daniele CesariniFixed bug on ARMPL discovery
fd5ea4072020-10-31 20:45:15giannozzMerge branch 'fix_typos' into 'develop' Fix typos See m...
48f9f8572020-10-31 20:45:06giannozzMerge branch 'checkbands' into 'develop' Check for esoti...
056b31692020-10-31 20:44:54giannozzMerge branch 'devel-compute_mmn' into 'develop' Increase...

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.

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