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. Go to the directory where this file is. 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_Fortran_COMPILER=mpif90 -DCMAKE_C_COMPILER=mpicc [-DCMAKE_INSTALL_PREFIX=/path/to/install] ..
make [-jN]
[make install]

Although CMake has the capability to guess compilers, it is strongly recommended to specify the intended compilers or MPI compiler wrappers as CMAKE_Fortran_COMPILER and CMAKE_C_COMPILER. "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;
• QEHeat: energy current in insulators for thermal transport calculations in DFT.

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.