mirror of https://gitlab.com/QEF/q-e.git
76 lines
3.2 KiB
Plaintext
76 lines
3.2 KiB
Plaintext
This is the distribution of codes for electronic structure calculations
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promoted by the DEMOCRITOS National Simulation Center of the Italian
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INFM (http://www.democritos.it). It includes all or part of the following:
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- the PWscf package, developed by Stefano Baroni, Stefano de Gironcoli,
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Andrea Dal Corso (SISSA, Trieste), Paolo Giannozzi (Scuola Normale,
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Pisa) and others: see http://www.pwscf.org for more information
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- the CP code, developed by Alfredo Pasquarello (IRRMA, Lausanne),
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Kari Laasonen (Oulu), Andrea Trave (UCBerkeley), Roberto Car
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(Princeton), Paolo Giannozzi and others, for Car-Parrinello
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variable-cell molecular dynamics
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- the FPMD code, developed by Carlo Cavazzoni (CINECA, Bologna),
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Sandro Scandolo (ICTP, Trieste), Guido Chiarotti (SISSA, Trieste),
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Paolo Focher, Gerardo Ballabio and others, for Car-Parrinello
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variable-cell molecular dynamics
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This is the first step of a project aiming at a full integration
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and interoperability of these codes. This project is part of a
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cooperative effort involving DEMOCRITOS, CINECA, Princeton University,
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University of Pennsylvania, New York University, IBM Corporation,
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University of Illinois at Urbana-Champaign.
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Directory structure of the common part of the three packages:
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Modules/ Source file for modules that are common to all programs
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include/ files *.h included by fortran source files
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clib/ external libraries written in C
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flib/ external libraries written in Fortran
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install/ machine-dependent makefiles and tools for compilation
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and installation
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pseudo/ pseudopotential files used by examples
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upftools/ Source files for converters to unified pseudopotential
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format (UPF)
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Directory structure of the PWscf package:
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PW/ Source files for scf calculations (pw.x)
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PH/ Source files for phonon calculations (ph.x)
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PP/ Source files for post-processing of pw.x data file
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Gamma/ Source files for experimental Gamma-only scf (pwg.x)
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and phonon calculation (phcg.x)
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D3/ Source files for third-order derivatives calculation (d3.x)
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pwtools/ Source files for post-processing of ph.x results,
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miscellaneous analysis programs
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pwdoc/ documentation for PWscf, ChangeLog, etc
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pw_examples/ contains sample input and output files
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Directory structure of the CP code:
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CPV/ Source files
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cpdocs/ documentation, ChangeLog, etc
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cp_examples/ contains sample input and output files
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Directory structure of the FPMD code:
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FPMD/ Source files
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cp_examples/ contains sample input and output files (common with CP)
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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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