mirror of https://gitlab.com/QEF/q-e.git
5a8c4a05dc
NEB/ removed from makedeps.sh plotrho: added possibility to have contour lines of various type A few undefined variables defined (again) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@465 c92efa57-630b-4861-b058-cf58834340f0 |
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Gamma | ||
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PW | ||
PWCOND | ||
clib | ||
flib | ||
include | ||
install | ||
pseudo | ||
pwtools | ||
upftools | ||
INSTALL | ||
License | ||
Makefile | ||
README | ||
README.cvs | ||
TODO | ||
config.guess | ||
config.sub | ||
configure | ||
configure.ac | ||
configure.new | ||
install-sh | ||
make.rules.in | ||
make.sys.in | ||
makedeps.sh | ||
moduledep.sh |
README
This is the distribution of codes for electronic structure calculations promoted by the DEMOCRITOS National Simulation Center of the Italian INFM (http://www.democritos.it). It includes all or part of the following: - 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 (UCBerkeley), Roberto Car (Princeton), Paolo Giannozzi 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 This is the first step of a project 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) 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 derivatives calculation (d3.x) pwtools/ Source files for post-processing of ph.x results, miscellaneous analysis programs pwdoc/ documentation for PWscf, ChangeLog, etc pw_examples/ contains sample input and output files Directory structure of the CP code: CPV/ Source files cpdocs/ documentation, ChangeLog, etc cp_examples/ contains sample input and output files Directory structure of the FPMD code: FPMD/ Source files cp_examples/ contains sample input and output files (common with CP) 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.