Commit fda42b80 authored by giannozz's avatar giannozz
Browse files

Added new version of pw2gw with documentation (Olivia Pulci, Davide Grassano,

Adriano Mosca Conte); version number in documentation updated. Maybe ready?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14038 c92efa57-630b-4861-b058-cf58834340f0
parent 06f57f70
\documentclass[12pt,a4paper]{article}
\def\version{6.2}
\def\version{6.2.1}
\def\qe{{\sc Quantum ESPRESSO}}
\usepackage{html}
......
\documentclass[12pt,a4paper]{article}
\def\version{6.2}
\def\version{6.2.1}
\def\qe{{\sc Quantum ESPRESSO}}
\def\qeforge{\texttt{qe-forge.org}}
\textwidth = 17cm
......
\documentclass[12pt,a4paper]{article}
\def\version{6.2}
\def\version{6.2.1}
\def\qe{{\sc Quantum ESPRESSO}}
\usepackage{html}
......
\documentclass[12pt,a4paper]{article}
\def\version{6.2}
\def\version{6.2.1}
\def\qe{{\sc Quantum ESPRESSO}}
\def\NEB{\texttt{PWneb}} % to be decided
\usepackage{html}
......
\documentclass[12pt,a4paper]{article}
\def\version{6.2}
\def\version{6.2.1}
\def\qe{{\sc Quantum ESPRESSO}}
\def\qeforge{\texttt{qe-forge.org}}
\textwidth = 17cm
......
\documentclass[12pt,a4paper]{article}
\def\version{6.2}
\def\version{6.2.1}
\def\qe{{\sc Quantum ESPRESSO}}
\usepackage{html}
......
<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<!-- *** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** --><meta http-equiv="Content-Style-Type" CONTENT="text/css">
<style>
body {
background-color:#ffffff;
font:normal 14px/1.8em arial, helvetica, sans-serif;
width:900px;
text-align:justify;
margin: 30 10 10 30;
}
h1 {
font-size:24px;
}
h2 {
font-size:18px;
}
h3 {
font-size:16px;
}
pre, tt, code {
font-size:14px;
}
.syntax, .syntax table {
font-size:14px;
}
span.namelist {
color: #214478;
}
span.card {
color: #782167;
}
span.flag {
color: #008000;
font-weight: bold;
}
</style>
<title>pw2gw.x: input description</title>
</head>
<body>
<a name="__top__"></a><table style="border-width: 0; table-layout: auto; width: 100%; text-align: left; vertical-align: top; background: #00395a;">
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
pw2gw.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.x)</span>
</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
<blockquote style="margin-bottom: 2em;">
<h3>TABLE OF CONTENTS</h3>
<blockquote>
<p><a href="#idm3">INTRODUCTION</a></p>
<p><a href="#idm15">&amp;INPUTPP</a></p>
<blockquote>
<a href="#idm16">prefix</a> | <a href="#idm18">outdir</a> | <a href="#idm22">what</a> | <a href="#idm24">qplda</a> | <a href="#idm25">vxcdiag</a> | <a href="#idm26">vkb</a> | <a href="#idm27">Emin</a> | <a href="#idm28">Emax</a> | <a href="#idm29">DeltaE</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Purpose of pw2gw.x:</b> Optical properties in single-particle approach (Fermi Golden Rule).
Interface with GW and excitonic codes.
The code computes and writes ("matrixelements" file) the optical matrix elemenents in the
dipole approximation.
The code computes the imaginary part of the dielectric tensor xx, yy and zz ("epsX.dat", "epsY.dat",
"epsZ.dat") and the average ("epsTOT.dat")
</pre></blockquote>
</blockquote>
<a name="idm15"></a><a name="INPUTPP"></a><table border="0" width="100%" style="margin-bottom: 20;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&amp;</span>INPUTPP</span>
</h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
<a name="idm16"></a><a name="prefix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">prefix</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
prefix of files saved by program pw.x
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm18"></a><a name="outdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">outdir</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
value of the <tt>ESPRESSO_TMPDIR</tt> environment variable if set;
current directory ('./') otherwise
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
directory containing the input data, i.e. the same as in pw.x
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm22"></a><a name="what"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">what</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
'gw'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
'gw' = Calculate dipole optical matrix elements (use for norm-conserving pseudopotentials)
and imaginary part of the dielectric function.
If qplda = .true., write the interface file "QPLDA" to GW and BSE codes (chisig, dpforexc).
'gmaps' = write g-maps for each processor in a file "fort.'100 + processor number'"
</ pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm24"></a><a name="qplda"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">qplda</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
.false.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
.true. = Write the interface file "QPLDA" to GW and BSE codes (chisig, dpforexc).
.false. = Skip this step.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm25"></a><a name="vxcdiag"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vxcdiag</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
.false.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
.true. = Calculates the expectation value of the exchange and correlation potential
on all the Kohn-Sham states and write it into the "vxcdiag.dat" file.
.false. = Skip this step.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm26"></a><a name="vkb"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vkb</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
.false.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
.true. = Use Kleyman-Bylander projectors to write additional informatio into fort.15 file
(Still in development)
.false. = Skip this step.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm27"></a><a name="Emin"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">Emin</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
0.0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Starting photon energy for which the dielectric function is calculated (in eV)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm28"></a><a name="Emax"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">Emax</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
30.0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Highest photon energy for which the dielectric function is calculated (in eV)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm29"></a><a name="DeltaE"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">DeltaE</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
0.05
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Energy step with which the dielectric function is calculated (in eV)
</pre></blockquote></td></tr>
</table>
</body>
</html>
......@@ -65,6 +65,7 @@ link_on_main_doc:
ln -fs ../PP/Doc/INPUT_pw_export.html . ; \
ln -fs ../PP/Doc/INPUT_pw_export.xml . ; \
ln -fs ../PP/Doc/INPUT_pw_export.txt . ; \
ln -fs ../PP/Doc/INPUT_pw2gw.html . ; \
ln -fs ../PP/Doc/INPUT_pw2bgw.html . ; \
ln -fs ../PP/Doc/INPUT_pw2bgw.xml . ; \
ln -fs ../PP/Doc/INPUT_pw2bgw.txt . ; \
......
\documentclass[12pt,a4paper]{article}
\def\version{6.2}
\def\version{6.2.1}
\def\qe{{\sc Quantum ESPRESSO}}
\usepackage{html}
......@@ -74,6 +74,8 @@ The \PostProc\ package was originally developed by Stefano Baroni,
Stefano de Gironcoli, Andrea Dal Corso (SISSA), Paolo Giannozzi
(Univ. Udine), and many others. We mention in particular:
\begin{itemize}
\item Olivia Pulci, Adriano Mosca Conte, Davide Grassano (RomaII)
for the \texttt{pw2gw} utility;
\item Andrea Benassi (SISSA) for the \texttt{epsilon} utility,
Tae Yun Kim and Cheol-Hwan Park (Seoul National University)
for fixes to it;
......@@ -313,8 +315,10 @@ Codes \texttt{pw2bgw.x} and \texttt{bgw2pw.x} convert data files from
versa. See files \texttt{Doc/INPUT\_pw2bgw.*} and \texttt{Doc/INPUT\_bgw2pw.*}
for input data documentation.
Undocumented code \texttt{pw2gw.x} converts data files from \pwx\ to
a format suitable for usage by another GW code.
Code \texttt{pw2gw.x} converts data files from \pwx\ to a format suitable
for usage by another GW code, computes optical properties in single-particle
approach (Fermi Golden Rule). See file \texttt{Doc/INPUT\_pw2gw.html}
for input data documentation.
Code \texttt{pw\_export.x}, not compiled by default, is an interface
to other codes, documented in \texttt{Doc/INPUT\_pw\_export.*}
......
This diff is collapsed.
#!/bin/sh -x
version=6.2.1
revision=14035
revision=14038
user=giannozz
tempdir=$HOME/tempdir
......
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