quantum-espresso/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.