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

…rassano, 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
QEF · Dec 11, 2017 · ab3ad02 · ab3ad02
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diff --git a/CPV/Doc/user_guide.tex b/CPV/Doc/user_guide.tex
@@ -1,5 +1,5 @@
 \documentclass[12pt,a4paper]{article}
-\def\version{6.2}
+\def\version{6.2.1}
 \def\qe{{\sc Quantum ESPRESSO}}
 
 \usepackage{html}

diff --git a/Doc/developer_man.tex b/Doc/developer_man.tex
@@ -1,5 +1,5 @@
 \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

diff --git a/Doc/user_guide.tex b/Doc/user_guide.tex
@@ -1,5 +1,5 @@
 \documentclass[12pt,a4paper]{article}
-\def\version{6.2}
+\def\version{6.2.1}
 \def\qe{{\sc Quantum ESPRESSO}}
 
 \usepackage{html}

diff --git a/NEB/Doc/user_guide.tex b/NEB/Doc/user_guide.tex
@@ -1,5 +1,5 @@
 \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}

diff --git a/PHonon/Doc/developer_man.tex b/PHonon/Doc/developer_man.tex
@@ -1,5 +1,5 @@
 \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

diff --git a/PHonon/Doc/user_guide.tex b/PHonon/Doc/user_guide.tex
@@ -1,5 +1,5 @@
 \documentclass[12pt,a4paper]{article}
-\def\version{6.2}
+\def\version{6.2.1}
 \def\qe{{\sc Quantum ESPRESSO}}
 
 \usepackage{html}

diff --git a/PP/Doc/INPUT_pw2gw.html b/PP/Doc/INPUT_pw2gw.html
@@ -0,0 +1,265 @@
+<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>
diff --git a/PP/Doc/Makefile b/PP/Doc/Makefile
@@ -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 . ; \

diff --git a/PP/Doc/user_guide.tex b/PP/Doc/user_guide.tex
@@ -1,5 +1,5 @@
 \documentclass[12pt,a4paper]{article}
-\def\version{6.2}
+\def\version{6.2.1}
 \def\qe{{\sc Quantum ESPRESSO}}
 
 \usepackage{html}
@@ -74,6 +74,8 @@ \section{People and terms of use}
 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 @@ \subsection{Interfaces to/from other code}
 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.*}