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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)

License: GPL v2

USAGE

Quick installation instructions for the impatient, using "make": ([] means "optional"):

./configure [options]
make all

"make" alone prints a list of acceptable targets. Optionally, make -jN runs parallel compilation on N processors. Link to binaries are found in bin/.

Using "CMake":

mkdir ./build
cd ./build
cmake [-DCMAKE_INSTALL_PREFIX=/path/to/install] ..
make [-jN]
[make install]

"make" builds all targets. Link to binaries are found in build/bin. If make install is invoked, directory CMAKE_INSTALL_PREFIX is prepended onto all install directories.

For more information, see the general documentation in directory Doc/, package-specific documentation in */Doc/, and the web site http://www.quantum-espresso.org/. Documentation for developers can be found on Wiki page on gitlab.

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 DFPT (Density-Functional Perturbation Theory);
  • TD-DFPT: spectra from Time-dependent DFPT;
  • HP: calculation of Hubbard parameters from DFPT;
  • EPW: calculation of electron-phonon coefficients in metals;
  • PWCOND: ballistic transport;
  • XSpectra: calculation of X-ray absorption spectra;
  • 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.
  • upflib: pseudopotential-related code

GPU-enabled version

Since Feb.2021 this repository also works for GPU's (currently only NVidia). See file README_GPU.md.

Contributing

Quantum ESPRESSO is an open project: contributions are welcome. Read the Contribution Guidelines to see how you can contribute.

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.