scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

version set to 7.0

This commit is contained in:
Tone Kokalj 2021-12-18 20:49:27 +01:00
parent 0b2e2a925c
commit 29419a158d
3 changed files with 41 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

23
HP/Doc/INPUT_HP.html
View File

@ -46,7 +46,7 @@
<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:
hp.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.6)</span>
hp.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 7.0)</span>
</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
@ -58,7 +58,7 @@
<p><a href="#idm3">INTRODUCTION</a></p>
<p><a href="#idm8">&amp;INPUTHP</a></p>
<blockquote>
<a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm17">iverbosity</a> | <a href="#idm20">max_seconds</a> | <a href="#idm24">nq1</a> | <a href="#idm25">nq2</a> | <a href="#idm26">nq3</a> | <a href="#idm29">skip_equivalence_q</a> | <a href="#idm32">determine_num_pert_only</a> | <a href="#idm36">find_atpert</a> | <a href="#idm39">docc_thr</a> | <a href="#idm43">skip_type</a> | <a href="#idm51">equiv_type</a> | <a href="#idm58">perturb_only_atom</a> | <a href="#idm65">start_q</a> | <a href="#idm73">last_q</a> | <a href="#idm81">sum_pertq</a> | <a href="#idm88">compute_hp</a> | <a href="#idm93">conv_thr_chi</a> | <a href="#idm96">thresh_init</a> | <a href="#idm99">ethr_nscf</a> | <a href="#idm102">niter_max</a> | <a href="#idm105">alpha_mix(i)</a> | <a href="#idm109">nmix</a> | <a href="#idm113">num_neigh</a> | <a href="#idm116">lmin</a> | <a href="#idm122">rmax</a>
<a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm17">iverbosity</a> | <a href="#idm20">max_seconds</a> | <a href="#idm24">nq1</a> | <a href="#idm25">nq2</a> | <a href="#idm26">nq3</a> | <a href="#idm29">skip_equivalence_q</a> | <a href="#idm32">determine_num_pert_only</a> | <a href="#idm36">find_atpert</a> | <a href="#idm39">docc_thr</a> | <a href="#idm43">skip_type</a> | <a href="#idm51">equiv_type</a> | <a href="#idm58">perturb_only_atom</a> | <a href="#idm65">start_q</a> | <a href="#idm73">last_q</a> | <a href="#idm81">sum_pertq</a> | <a href="#idm88">compute_hp</a> | <a href="#idm93">conv_thr_chi</a> | <a href="#idm96">thresh_init</a> | <a href="#idm99">ethr_nscf</a> | <a href="#idm102">niter_max</a> | <a href="#idm105">alpha_mix(i)</a> | <a href="#idm109">nmix</a> | <a href="#idm113">num_neigh</a> | <a href="#idm116">lmin</a> | <a href="#idm122">rmax</a> | <a href="#idm125">dist_thr</a>
</blockquote>
</blockquote>
</blockquote>
@ -590,13 +590,30 @@ lda_plus_u_kind = 2). This keyword is useful when there
are e.g. defects in the system.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm125"></a><a name="dist_thr"></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; ">dist_thr</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; "> 6.D-4
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Threshold (in Bohr) for comparing inter-atomic distances
when reconstructing the missing elements of the response
susceptibility in the post-processing step.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></tbody></table></td></tr>
</table>
</td></tr>
</table>
<small>
This file has been created by helpdoc utility on Fri Jul 16 12:02:14 CEST 2021.
This file has been created by helpdoc utility on Sat Dec 18 20:08:38 CET 2021.
</small>
</body>
</html>

14
HP/Doc/INPUT_HP.txt
View File

@ -3,7 +3,7 @@
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: hp.x / PWscf / Quantum Espresso (version: 6.6)
Program: hp.x / PWscf / Quantum Espresso (version: 7.0)
------------------------------------------------------------------------
@ -326,7 +326,17 @@ NAMELIST: &INPUTHP
are e.g. defects in the system.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: dist_thr
Type: REAL
Default: 6.D-4
Description: Threshold (in Bohr) for comparing inter-atomic distances
when reconstructing the missing elements of the response
susceptibility in the post-processing step.
+--------------------------------------------------------------------
===END OF NAMELIST======================================================
This file has been created by helpdoc utility on Fri Jul 16 12:02:14 CEST 2021
This file has been created by helpdoc utility on Sat Dec 18 20:08:38 CET 2021

9
HP/Doc/INPUT_HP.xml
View File

@ -311,5 +311,14 @@ lda_plus_u_kind = 2). This keyword is useful when there
are e.g. defects in the system.
</info>
</var>
<var name="dist_thr" type="REAL" >
<default> 6.D-4
</default>
<info>
Threshold (in Bohr) for comparing inter-atomic distances
when reconstructing the missing elements of the response
susceptibility in the post-processing step.
</info>
</var>
</namelist>
</input_description>