<div dir="ltr">Dear Balint,<div><br></div><div>Thank you very much for the help.</div><div><br></div><div>Sharma.</div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000">--------------------------------------------------------------------<br><font size="2" face="arial, helvetica, sans-serif">Sharma</font></font></div><div dir="ltr"><font color="#000000" face="arial, helvetica, sans-serif"><a href="http://www.chem.rochester.edu/groups/huo/people/" target="_blank">http://www.chem.rochester.edu/groups/huo/people/</a></font></div><div dir="ltr"><br></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Fri, Aug 25, 2017 at 7:35 AM, Bálint Aradi <span dir="ltr"><<a href="mailto:aradi@uni-bremen.de" target="_blank">aradi@uni-bremen.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Sharma,<br>
<span class="im HOEnZb"><br>
> I read the comments above the loop. But, it is not clear to me from<br>
> these comments that why the first loop in the derivative_nonSCC routine,<br>
> i.e.,<br>
><br>
>           do ii = 1, 3<br>
>             deriv(ii,iAtom1) = deriv(ii,iAtom1) &<br>
>                 &+ sum(sqrDMTmp(1:nOrb2,1:nOrb1)&<br>
>                 &* 2.0_dp*hPrimeTmp(1:nOrb2,1:<wbr>nOrb1,ii)) &<br>
>                 &- sum(sqrEDMTmp(1:nOrb2,1:nOrb1)<wbr>&<br>
>                 &* 2.0_dp*sPrimeTmp(1:nOrb2,1:<wbr>nOrb1,ii))<br>
>           end do<br>
><br>
> is not sufficient to describe the force on iAtom1?<br>
<br>
</span><span class="im HOEnZb">The loop is not sufficient, as our neighbor list over which the outer<br>
loop (do iNeigh = 1, ...) runs only contains half of the neighborship<br>
relations. (For each atom, only neighbors are recorded, which have an<br>
index higher than the atom itself.) Therefore, you have to make sure,<br>
you sum up the contribution for the missing neighbors.<br>
<br>
</span><span class="im HOEnZb">> P. S.: May I also know, why derivative_nonSCC is separately made public<br>
> despite its availability through the derivative_shift interface?<br>
<br>
</span><div class="HOEnZb"><div class="h5">That seems to be inconsistent coding style at the first glance, indeed.<br>
We'll fix that.<br>
<br>
  Cheers,<br>
<br>
   Bálint<br>
<br>
--<br>
Dr. Bálint Aradi<br>
Bremen Center for Computational Materials Science, University of Bremen<br>
<a href="http://www.bccms.uni-bremen.de/cms/people/b-aradi/" rel="noreferrer" target="_blank">http://www.bccms.uni-bremen.<wbr>de/cms/people/b-aradi/</a><br>
<br>
<br>
<br>
<br>
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