quantum-espresso/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.