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Improve docuementation consistency related to mbd_vdw

This commit is contained in:
Hsin-Yu Ko 2022-05-09 20:53:47 +00:00 committed by giannozz
parent f0067d6e37
commit 4f254456aa
5 changed files with 9 additions and 12 deletions
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2
GUI/PWgui/modules/pw/commands.tcl
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@ -665,7 +665,7 @@ proc ::pwscf::pwReadFilter {moduleObj channel} {
{'grimme-d2' 'Grimme-D2' 'DFT-D' 'dft-d'}
{'grimme-d3' 'Grimme-D3' 'DFT-D3' 'dft-d3'}
{'ts-vdw' 'TS' 'ts' 'ts-vdW' 'tkatchenko-scheffler'}
{'mbd_vdw' {'many-body dispersion'}}
{'MBD' 'mbd' 'many-body-dispersion' 'mbd_vdw'}
{'xdm' 'XDM'}
}
diagonalization {

5
GUI/PWgui/modules/pw/pw-help.tcl
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@ -2845,8 +2845,7 @@ help vdw_corr -helpfmt helpdoc -helptext {
</li>
<br><li> <em>See: </em>
london_s6, london_rcut, london_c6, london_rvdw,
dftd3_version, dftd3_threebody, ts_vdw_econv_thr, ts_vdw_isolated, xdm_a1, xdm_a2,
mbd_vdw
dftd3_version, dftd3_threebody, ts_vdw_econv_thr, ts_vdw_isolated, xdm_a1, xdm_a2
</li>
<br><li> <em>Description:</em>
</li>
@ -2881,7 +2880,7 @@ See A. Tkatchenko and M. Scheffler, "PRL 102, 073005 (2009)".
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'mbd_vdw'</b>, <b>'many-body dispersion'</b> :</tt></dt>
<dt><tt><b>'MBD'</b>, <b>'mbd'</b>, <b>'many-body-dispersion'</b>, <b>'mbd_vdw'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Many-body dipersion (MBD) correction to long-range interactions.
Optional variables: "ts_vdw_isolated"

5
PW/Doc/INPUT_PW.def
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@ -1648,8 +1648,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
default { 'none' }
see {
london_s6, london_rcut, london_c6, london_rvdw,
dftd3_version, dftd3_threebody, ts_vdw_econv_thr, ts_vdw_isolated, xdm_a1, xdm_a2,
mbd_vdw
dftd3_version, dftd3_threebody, ts_vdw_econv_thr, ts_vdw_isolated, xdm_a1, xdm_a2
}
options {
info {
@ -1676,7 +1675,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
See A. Tkatchenko and M. Scheffler, PRL 102, 073005 (2009).
}
opt -val {'mbd_vdw', 'many-body dispersion'} {
opt -val {'MBD', 'mbd', 'many-body-dispersion', 'mbd_vdw'} {
Many-body dipersion (MBD) correction to long-range interactions.
Optional variables: @ref ts_vdw_isolated
A. Ambrosetti, A. M. Reilly, R. A. DiStasio, A. Tkatchenko, J. Chem. Phys. 140

4
PW/Doc/INPUT_PW.html
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@ -2851,7 +2851,7 @@ if systems with small DOS on Fermi surface as graphite.
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
<a href="#london_s6">london_s6</a>, <a href="#london_rcut">london_rcut</a>, <a href="#london_c6">london_c6</a>, <a href="#london_rvdw">london_rvdw</a>, <a href="#dftd3_version">dftd3_version</a>, <a href="#dftd3_threebody">dftd3_threebody</a>, <a href="#ts_vdw_econv_thr">ts_vdw_econv_thr</a>, <a href="#ts_vdw_isolated">ts_vdw_isolated</a>, <a href="#xdm_a1">xdm_a1</a>, <a href="#xdm_a2">xdm_a2</a>, <a href="#mbd_vdw">mbd_vdw</a>
<a href="#london_s6">london_s6</a>, <a href="#london_rcut">london_rcut</a>, <a href="#london_c6">london_c6</a>, <a href="#london_rvdw">london_rvdw</a>, <a href="#dftd3_version">dftd3_version</a>, <a href="#dftd3_threebody">dftd3_threebody</a>, <a href="#ts_vdw_econv_thr">ts_vdw_econv_thr</a>, <a href="#ts_vdw_isolated">ts_vdw_isolated</a>, <a href="#xdm_a1">xdm_a1</a>, <a href="#xdm_a2">xdm_a2</a>
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
@ -2885,7 +2885,7 @@ See A. Tkatchenko and M. Scheffler, <a href="https://journals.aps.org/prl/abstra
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'mbd_vdw'</span>, <span class="flag">'many-body dispersion'</span> :</tt></dt>
<dt><tt><span class="flag">'MBD'</span>, <span class="flag">'mbd'</span>, <span class="flag">'many-body-dispersion'</span>, <span class="flag">'mbd_vdw'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Many-body dipersion (MBD) correction to long-range interactions.
Optional variables: <a href="#ts_vdw_isolated">ts_vdw_isolated</a>

5
PW/Doc/INPUT_PW.txt
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@ -1828,8 +1828,7 @@ NAMELIST: &SYSTEM
Type: CHARACTER
Default: 'none'
See: london_s6, london_rcut, london_c6, london_rvdw,
dftd3_version, dftd3_threebody, ts_vdw_econv_thr, ts_vdw_isolated, xdm_a1, xdm_a2,
mbd_vdw
dftd3_version, dftd3_threebody, ts_vdw_econv_thr, ts_vdw_isolated, xdm_a1, xdm_a2
Description:
Type of Van der Waals correction. Allowed values:
@ -1850,7 +1849,7 @@ NAMELIST: &SYSTEM
Optional variables: "ts_vdw_econv_thr", "ts_vdw_isolated"
See A. Tkatchenko and M. Scheffler, PRL 102, 073005 (2009).
'mbd_vdw', 'many-body dispersion' :
'MBD', 'mbd', 'many-body-dispersion', 'mbd_vdw' :
Many-body dipersion (MBD) correction to long-range interactions.
Optional variables: "ts_vdw_isolated"
A. Ambrosetti, A. M. Reilly, R. A. DiStasio, A. Tkatchenko, J. Chem. Phys. 140