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<html>
<head>
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<body style="background-color: white; font-family: arial, helvetica, sans-serif; font-size: 14px; padding-left: 10; width: 700; ">
<a name="__top__"></a><table style="border-width: 0 width: 100% text-align: left; vertical-align: top; background: #00395a;">
<tr><th style="margin: 3 3 3 10; background: #00395a; color: #ffffee; ">
<h1 style="margin: 5 10 10 15; text-align: left;"> Input File Description </h1>
<h2 style="margin: 5 10 10 15; text-align: left;"> Program: turbo_spectrum.x / turboTDDFPT / Quantum Espresso</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
<blockquote>
<h3>TABLE OF CONTENTS</h3>
<blockquote>
<p><a href="#idm1680">INTRODUCTION</a></p>
<p><a href="#idm544">&lr_input</a><blockquote>
<a href="#idp13408">prefix</a> | <a href="#idp15296">outdir</a> | <a href="#idp17184">verbosity</a> | <a href="#idp19024">itermax0</a> | <a href="#idp20752">itermax</a> | <a href="#idp22784">extrapolation</a> | <a href="#idp24704">epsil</a> | <a href="#idp26512">units</a> | <a href="#idp28432">start</a> | <a href="#idp30320">end</a> | <a href="#idp32208">increment</a> | <a href="#idp34064">ipol</a>
</blockquote></p>
</blockquote>
</blockquote>
<blockquote>
<a name="idm1680"><h3>INTRODUCTION</h3></a><blockquote><pre>
Input data format: { } = optional, [ ] = it depends.
All quantities whose dimensions are not explicitly specified are in
RYDBERG ATOMIC UNITS
BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
Comment lines in namelists can be introduced by a "!", exactly as in
fortran code. Comments lines in ``cards'' can be introduced by
either a "!" or a "#" character in the first position of a line.
Structure of the input data:
===============================================================================
&lr_input
...
/
</pre></blockquote>
</blockquote>
<a name="idm544"><table border="0" width="100%" style="margin-bottom: 20; ">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: lr_input</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: 700; "><tbody><tr><td>
<b> This namelist is always needed !
</b><p></p>
<a name="idp13408"><a name="prefix"><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 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; "> 'pwscf'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
Sets the prefix for generated and read files. The files
generated by the ground state pw.x run should have this
same prefix.
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
<a name="idp15296"><a name="outdir"><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; "> './'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
The directory that contains the run critical files, which
include the files generated by ground state pw.x run.
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
<a name="idp17184"><a name="verbosity"><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; ">verbosity</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</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; "> 1
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
This integer variable controls the amount of information
written to standard output.
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
<a name="idp19024"><a name="itermax0"><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; ">itermax0</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</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; "> 500
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
Number of Lanczos coefficients to be read from the file.
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
<a name="idp20752"><a name="itermax"><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; ">itermax</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</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; "> 500
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
The total number of Lanczos coefficients that will be
considered in the calculation of the polarizability/absorption
coefficient. If itermax > itermax0, the Lanczos coefficients
in between itermax0+1 and itermax will be extrapolated.
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
<a name="idp22784"><a name="extrapolation"><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; ">extrapolation</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; "> 'no'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
Sets the extrapolation scheme. 'osc'= biconstant extrapolation,
'constant'=constant extrapolation and 'no'=no extrapolation.
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
<a name="idp24704"><a name="epsil"><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; ">epsil</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; "> 0.02
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
The broadening/damping term (in Rydberg units).
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
<a name="idp26512"><a name="units"><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; ">units</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</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
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
The unit system used for the output and the start, end and increment
input parameters.
0 = Rydbergs, 1 = Electron volts and 2 = Nanometres per electron volts.
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
<a name="idp28432"><a name="start"><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; ">start</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>
The polarizability and the absorption coefficient are computed
starting from this value. In units set by the units variable.
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
<a name="idp30320"><a name="end"><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; ">end</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; "> 2.5
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
The polarizability and the absorption coefficient are computed
up to this value. In units set by the units variable.
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
<a name="idp32208"><a name="increment"><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; ">increment</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; "> 0.001
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
Incremental step used to define the mesh between start and end.
In units set by the units variable.
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
<a name="idp34064"><a name="ipol"><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; ">ipol</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</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; "> 1
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre>
An integer variable that determines which element of the
dynamical polarizability will be computed:
1 -> alpha_xx(omega), 2 -> alpha_yy(omega), and
3 -> alpha_zz(omega). When set to 4, three Lanczos chains
are sequentially performed and the full polarizability
tensor and the absorption coefficient are computed.
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
</td></tr></tbody></table></td></tr>
</table></a>
</td></tr>
</table>
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