mirror of https://gitlab.com/QEF/q-e.git
90 lines
4.3 KiB
Markdown
90 lines
4.3 KiB
Markdown
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This is the distribution of the Quantum ESPRESSO suite of codes (ESPRESSO:
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opEn-Source Package for Research in Electronic Structure, Simulation, and
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Optimization)
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[](https://www.gnu.org/licenses/old-licenses/gpl-2.0.en.html)
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## USAGE
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Quick installation instructions for CPU-based machines. For GPU execution, see
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file [README_GPU.md](README_GPU.md). Go to the directory where this file is.
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Using "make"
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(`[]` means "optional"):
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```
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./configure [options]
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make all
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```
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"make" alone prints a list of acceptable targets. Optionally,
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`make -jN` runs parallel compilation on `N` processors.
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Link to binaries are found in bin/.
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Using "CMake" (v.3.14 or later):
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```
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mkdir ./build
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cd ./build
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cmake -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_C_COMPILER=mpicc [-DCMAKE_INSTALL_PREFIX=/path/to/install] ..
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make [-jN]
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[make install]
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```
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Although CMake has the capability to guess compilers, it is strongly recommended to specify
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the intended compilers or MPI compiler wrappers as `CMAKE_Fortran_COMPILER` and `CMAKE_C_COMPILER`.
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"make" builds all targets. Link to binaries are found in build/bin.
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If `make install` is invoked, directory `CMAKE_INSTALL_PREFIX`
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is prepended onto all install directories.
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For more information, see the general documentation in directory Doc/,
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package-specific documentation in \*/Doc/, and the web site
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http://www.quantum-espresso.org/. Technical documentation for users and
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developers
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can be found on [Wiki page on gitlab](https://gitlab.com/QEF/q-e/-/wikis/home).
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## PACKAGES
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- PWscf: structural optimisation and molecular dynamics on the electronic ground state, with self-consistent solution of DFT equations;
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- CP: Car-Parrinello molecular dynamics;
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- PHonon: vibrational and dielectric properties from DFPT (Density-Functional Perturbation Theory);
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- TD-DFPT: spectra from Time-dependent DFPT;
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- HP: calculation of Hubbard parameters from DFPT;
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- EPW: calculation of electron-phonon coefficients, carrier transport, phonon-limited superconductivity and phonon-assisted optical processes;
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- PWCOND: ballistic transport;
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- XSpectra: calculation of X-ray absorption spectra;
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- PWneb: reaction pathways and transition states with the Nudged Elastic Band method;
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- GWL: many-body perturbation theory in the GW approach using ultra-localised Wannier functions and Lanczos chains;
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- QEHeat: energy current in insulators for thermal transport calculations in DFT.
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- KCW: Koopmans-compliant functionals in a Wannier representation
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## Modular libraries
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The following libraries have been isolated and partially encapsulated in view of their release for usage in other codes as well:
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- UtilXlib: performing basic MPI handling, error handling, timing handling.
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- 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.
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- LAXlib: parallel distributed dense-matrix diagonalization, using ELPA, SCALapack, or a custom algorithm.
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- KS Solvers: parallel iterative diagonalization for the Kohn-Sham Hamiltonian (represented as an operator),using block Davidson and band-by-band or block Conjugate-Gradient algorithms.
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- LRlib: performs a variety of tasks connected with (time-dependent) DFPT, to be used also in connection with Many-Body Perturbation Theory.
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- upflib: pseudopotential-related code.
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- devXlib: low-level utilities for GPU execution
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## Contributing
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Quantum ESPRESSO is an open project: contributions are welcome.
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Read the [Contribution Guidelines](CONTRIBUTING.md) to see how you
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can contribute.
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## LICENSE
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All the material included in this distribution is free software;
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you can redistribute it and/or modify it under the terms of the GNU
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General Public License as published by the Free Software Foundation;
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either version 2 of the License, or (at your option) any later version.
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These programs are distributed in the hope that they will be useful, but
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WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
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or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
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for more details.
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You should have received a copy of the GNU General Public License along
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with this program; if not, write to the Free Software Foundation, Inc.,
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675 Mass Ave, Cambridge, MA 02139, USA.
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