mirror of https://gitlab.com/QEF/q-e.git
6c40185885
environment variable, or to './' (as before) if this is not set - pseudo_dir is set by default to the value of $ESPRESSO_PSEDIR, to $HOME/espresso/pseudo/ otherwise - documentation updated to reflect the new defaults Note that the 'capture' of $HOME/pw/pseudo using a call to 'getenv' was already present in pwscf but it was not working (pseudo_dir was overwritten) so nothing susceptible to create new problems was added. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3309 c92efa57-630b-4861-b058-cf58834340f0 |
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|---|---|---|
| .. | ||
| BUGS | ||
| CREDITS | ||
| ChangeLog | ||
| ChangeLog.cp | ||
| ChangeLog.pw | ||
| INPUT.HOWTO | ||
| INPUT_BANDS | ||
| INPUT_CP | ||
| INPUT_CPPP | ||
| INPUT_CPVIB | ||
| INPUT_D3 | ||
| INPUT_DOS | ||
| INPUT_EFG | ||
| INPUT_Gamma | ||
| INPUT_PH | ||
| INPUT_PP | ||
| INPUT_PROJWFC | ||
| INPUT_PW | ||
| INPUT_PWCOND | ||
| INPUT_WFDD | ||
| README | ||
| README.AUTOPILOT | ||
| constraints_HOWTO.tex | ||
| democritos.eps | ||
| democritos.png | ||
| eps_man.tex | ||
| nomefile.upf | ||
| pwscf.eps | ||
| pwscf.png | ||
| refman.tex | ||
| restart | ||
| smd.tex | ||
| users-guide.tex | ||
README
This is the available documentation for the Quantum-ESPRESSO package:
users-guide.tex User's Guide for Quantum-ESPRESSO
Requires "html.sty" (from latex2html package): if
not available, comment "\usepackage{html}" and
uncomment "\def\htmladdnormallink#1#2{#1}" near the
beginning of the file.
refman.tex Reference (technical) manual for PWscf: little more
than a template at present
smd.tex Notes on the usage of the "Strings Method", by Y. Kanai
README.AUTOPILOT Notes on the "autopilot" feature, by Targacept, Inc.
nomefile.upf Naming convention for UPF pseudopotentials
The UPF format is described in ../upftools/UPF
restart Describes the format of the new output data file
INPUT_CP Input parameters for CP
INPUT.HOWTO Hints on how to choose simulation parameters for
CP with Car-Parrinello dynamics
INPUT_PW Input parameters for PWscf (pw.x)
INPUT_PP Input parameters for postprocessing (pp.x)
INPUT_PROJWFC Input parameters for projection over atomic wfcs (projwave.x)
INPUT_DOS Input parameters for density of state calculation (dos.x)
INPUT_PH Input parameters for phonon calculations (ph.x)
INPUT_Gamma Input parameters for normal-mode calculations (phcg.x)
INPUT_D3 Input parameters for 3rd-order derivatives (d3.x)
INPUT_EFG Input parameters for electric-field gradient calc (efg.x)
INPUT_PWCOND Input parameters for ballistic conductance (pwcond.x)
ChangeLog ChangeLog for the Quantum-ESPRESSO suite after aug. 2004
NO LONGER UPDATED: use script "cvs2cl.pl" in the main
directory to get an updated ChangeLog from CVS
ChangeLog.pw ChangeLog before aug 2004 for PWscf
ChangeLog.cp ChangeLog before aug 2004 for CP
BUGS List of bugs fixed - only bugs that have been present
in some "official" release are listed
CREDITS Who did what
pwscf.png, pwscf.eps, democritos.png, democritos.eps
PWscf and DEMOCRITOS logos -- included from users-guide.tex
Documentation for the "atomic" pseudopotential generation code
can be found in directory ../atomic_doc/
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.