[Wien] a doubt from threads in case.InM

[Gavin Abo]

Currently too lazy to check, are the data values x y z div (where div is 
the divisor)?

So (x y z)/div:

0.0. 0.0 0.0 0.0 => (0, 0, 0)/0 = undefined [1] <- If it is not giving a 
divide by zero error [2], it sounds like the code is able to handle it 
and may be setting any of these divisions to 0.

0.0. 0.0 0.0 1.0 => (0, 0, 0)/1 = (0, 0, 0) <- This may be safer to use.

[1] https://en.wikipedia.org/wiki/Division_by_zero

[2] 
https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/392791

On 8/3/2017 9:26 AM, fatima DFT wrote:
> Thank you very much Sir.
> I feel relax now.
> I did a heavy calculation using 0.0. 0.0 0.0 0.0 instead of 0.0. 0.0 
> 0.0 1.0
>
> So I was worried to repeat the calculation by fixing the position with 
> 0.0. 0.0 0.0 1.0.
>
> On Thu, Aug 3, 2017 at 8:31 PM, Laurence Marks 
> <L-marks at northwestern.edu <mailto:L-marks at northwestern.edu>> wrote:
>
>     Inlined
>
>     On Thu, Aug 3, 2017 at 9:49 AM, fatima DFT <fatimadft5 at gmail.com
>     <mailto:fatimadft5 at gmail.com>> wrote:
>
>         Dear Prof. Peter, Oleg and Marks,
>
>         I have two queries for case.inM
>
>         First:
>
>         I stuck on case.inM file where I want to fix the positions of
>         the heavier atom for which I do not want to relax the structure.
>
>
>     A comment: fixing atoms does not do what people think, in general
>     it does not make the convergence of QM methods faster (it can for
>     CG). The convergence depends upon the number and density of the
>     elastic eigenvectors  (PORT) and the elastic-electronic system
>     (MSR1a).
>
>
>         In one thread Prof Peter
>         <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg03285.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=lMntW40NGNoDrUMHYVU-vXvlVw2pGHikT4XpBt9gMhU&s=-6101yYtzjIzQWcsyC0Zc5AQTUAs08Rf0kz5Ifefu7I&e=>
>         mentioned keeping 0 0 0 0 in the respective row of atom that I
>         want to constrain. But this four zeros means the entire line
>         should be zero
>
>         0.0 0.0 0.0 0.0   #Atom    1 Generated by pairhess   >>> Say
>         it is for La atom.
>
>         As per Prof Marks
>         <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg12403.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=lMntW40NGNoDrUMHYVU-vXvlVw2pGHikT4XpBt9gMhU&s=0fcEvAFHmpT7ZahxBQYrqD0Xr0DEsgKPFE0Nk-fLeLM&e=>and
>         Prof. Oleg
>         <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg01858.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=lMntW40NGNoDrUMHYVU-vXvlVw2pGHikT4XpBt9gMhU&s=GJxC2Mi9-Fts6rULojSPz0X_acMQL2Oe5Ie7WXILcr0&e=>
>
>         The only first three number should be zero
>
>         0.0 0.0 0.0 1.0   #Atom    1 Generated by pairhess
>
>         Could you please clear my doubt that:
>
>         How the results will differ if I will use "0.0 0.0 0.0 0.0  
>         #Atom    1 Generated by pairhess" instead of 0.0 0.0 0.0 1.0 ?
>
>
>     I am 99% confident that they are equivalent.
>
>
>         Second:
>
>         If I use "x pairhess" to generate the case.inM then does it
>         copy the case.inM according to the structure files? I just
>         tested it for two different structures and I saw two different
>         kind of case.inM.
>
>
>     Yes, different structures with different symmetries have different
>     symmetry constrained sites so different case.inM.
>
>
>
>         Thank you in advance
>
>         regards
>         Fatima
>
>
>
>
>     -- 
>     Professor Laurence Marks
>     "Research is to see what everybody else has seen, and to think
>     what nobody else has thought", Albert Szent-Gyorgi
>     www.numis.northwestern.edu <http://www.numis.northwestern.edu> ;
>     Corrosion in 4D: MURI4D.numis.northwestern.edu
>     <http://MURI4D.numis.northwestern.edu>
>     Partner of the CFW 100% program for gender equity,
>     www.cfw.org/100-percent <http://www.cfw.org/100-percent>
>     Co-Editor, Acta Cryst A
>
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