mirror of https://gitlab.com/QEF/q-e.git
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pseudo | ||
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release.sh |
README
This is the distribution of the Quantum-ESPRESSO suite of codes (ESPRESSO: opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization), promoted by the DEMOCRITOS National Simulation Center of the Italian INFM (http://www.democritos.it). It contains the following codes for density-functional theory calculations of electronic structure, based on plane waves and pseudopotentials: - the PWscf package, developed by Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso (SISSA, Trieste), Paolo Giannozzi (Scuola Normale, Pisa) and others: see http://www.pwscf.org for more information - the CP code, developed by Alfredo Pasquarello (IRRMA, Lausanne), Kari Laasonen (Oulu), Andrea Trave (LLNL), Roberto Car (Princeton), Paolo Giannozzi, Nicola Marzari (MIT) and others, for Car-Parrinello variable-cell molecular dynamics - the FPMD code, developed by Carlo Cavazzoni (CINECA, Bologna), Sandro Scandolo (ICTP, Trieste), Guido Chiarotti (SISSA, Trieste), Paolo Focher, Gerardo Ballabio and others, for Car-Parrinello variable-cell molecular dynamics. Several utilities are also included, in particular: - a GUI (Graphical User Interface) for generating input data files, written by Anton Kokalj (IJS Ljubljana) (for more info, see http://www-k3.ijs.si/kokalj/pwgui , http://www-k3.ijs.si/kokalj/guib/) - a pseudopotential generation code, written by Andrea Dal Corso This distribution is a step in the ongoing work aiming at a full integration and interoperability of these codes. This project is part of a cooperative effort involving DEMOCRITOS, CINECA, Princeton University, University of Pennsylvania, New York University, IBM Corporation, University of Illinois at Urbana-Champaign. Directory structure of the common part of the three packages: Modules/ Source file for modules that are common to all programs include/ files *.h included by fortran source files clib/ external libraries written in C flib/ external libraries written in Fortran install/ machine-dependent makefiles and tools for compilation and installation pseudo/ pseudopotential files used by examples upftools/ Source files for converters to unified pseudopotential format (UPF) examples/ Contains sample input and output files Doc/ Documentation Directory structure of the PWscf package: PW/ Source files for scf calculations (pw.x) PH/ Source files for phonon calculations (ph.x) PP/ Source files for post-processing of pw.x data file Gamma/ Source files for Gamma-only phonon calculation (phcg.x) D3/ Source files for third-order derivative calculations (d3.x) PWCOND/ Source files for conductance calculations (pwcond.x) pwtools/ Source files for post-processing of ph.x results, miscellaneous analysis programs CPV/ Source files for CP/FPMD GUI/ or PWgui-*/ Source files for the GUI (GUI/ for CVS sources, while PWgui-*/ for the tarball *.tar.gz). atomic/ Source files for the pseudopotential generation package atomic_doc/ Documentation, tests and examples for the above 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.