adc4b8e76f
exacti-exchange variables were not correctly initialized when, at the end of variable-cell optimizations, a last check-computation is done starting from the new cell vectors. |
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| .ci | ||
| COUPLE | ||
| CPV | ||
| Doc | ||
| EPW | ||
| FFTXlib | ||
| GUI | ||
| GWW | ||
| HP | ||
| KS_Solvers | ||
| LAXlib | ||
| LR_Modules | ||
| Modules | ||
| NEB | ||
| PHonon | ||
| PP | ||
| PW | ||
| PWCOND | ||
| PlotPhon | ||
| QHA | ||
| TDDFPT | ||
| UtilXlib | ||
| XSpectra | ||
| archive | ||
| atomic | ||
| clib | ||
| dev-tools | ||
| dft-d3 | ||
| include | ||
| install | ||
| pseudo | ||
| test-suite | ||
| upftools | ||
| .editorconfig | ||
| .gitignore | ||
| .gitlab-ci.yml | ||
| .travis.yml | ||
| CONTRIBUTING.md | ||
| License | ||
| Makefile | ||
| README.md | ||
| configure | ||
| environment_variables | ||
| logo.jpg | ||
README.md
This is the distribution of the Quantum ESPRESSO suite of codes (ESPRESSO: opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization).
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.