[Wien] mini with constraints?

[Laurence Marks]

I am currently working on adding linear constraints to MSR1a [1]. Hence I
would like to know about how/if people have used them with mini, so I can
make it compatible.

Or...try and design it so it has a better interface. Adding a long string
of numbers to case.constraint is not very user friendly, but someone might
have written some interface code to make it simpler.

[1] Ax=b, where A is a matrix, b a vector and x are the positions.

On Sat, May 19, 2018 at 9:58 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> As I recall, NEWT may need to be specified in case.inM for min_lapw
> (mini) to do that [ https://www.mail-archive.com/
> wien at zeus.theochem.tuwien.ac.at/msg16213.html
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg16213.html&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=0njbyFe0IetCmaaTqdl8Lm9Yo1wSvfcFl9WRcA-zmLY&s=gz0516Zph5a7Ffkf0sZ5B3S7cn3Ejf2HEJlXDrtKc5M&e=>
> ].
>
> Though, when constraining of atomic positions makes sense [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10622.html
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg10622.html&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=0njbyFe0IetCmaaTqdl8Lm9Yo1wSvfcFl9WRcA-zmLY&s=7YA6_-9C9QVosCeCMk2ot9_ma0DYrobvECCvFv-G1is&e=>
> , https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg08729.html
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg08729.html&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=0njbyFe0IetCmaaTqdl8Lm9Yo1wSvfcFl9WRcA-zmLY&s=VR5AN1Og89oM5Lr-CXYieuYuxAETh8q-hwGQNEjK1Sc&e=>
> ].
>
> Since "run -min" can avoid bad point [ https://www.mail-archive.com/
> wien at zeus.theochem.tuwien.ac.at/msg10459.html
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg10459.html&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=0njbyFe0IetCmaaTqdl8Lm9Yo1wSvfcFl9WRcA-zmLY&s=lpoqymkvDKXFSwzCoLBdpRF3StBHg1BMLV2MHKE5ocU&e=>
> ] and can be faster than mini_lapw [ https://www.mail-archive.com/
> wien at zeus.theochem.tuwien.ac.at/msg13712.html
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg13712.html&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=0njbyFe0IetCmaaTqdl8Lm9Yo1wSvfcFl9WRcA-zmLY&s=_GwAH8YUbjASpMPjlHg01BOsE9FRutKZvph2v0rDdOA&e=>
> ], it seems unfortunate that the constraint feature is not yet implemented
> for that.
> On 5/19/2018 6:54 AM, Peter Blaha wrote:
>
> I have not used them for a couple of years now, but they should of course
> work using   min_lapw.
>
> They are not yet implemented in   run -min
>
> Am 18.05.2018 um 22:56 schrieb Laurence Marks:
>
> Dear All,
>
> Has anyone used extensively the constraint options in mini (I have not,
> and did not write it). I am not 100% certain that it will always work.
>
> --
> 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>
> <http://www.numis.northwestern.edu> ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu <http://MURI4D.numis.northwestern.edu>
> <http://MURI4D.numis.northwestern.edu>
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=0njbyFe0IetCmaaTqdl8Lm9Yo1wSvfcFl9WRcA-zmLY&s=BDbSQbi2ZoCKNot_eYnw7cSE1fH1hZGUlPWG_FV2-Bw&e=>
> <http://www.cfw.org/100-percent>
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=0njbyFe0IetCmaaTqdl8Lm9Yo1wSvfcFl9WRcA-zmLY&s=BDbSQbi2ZoCKNot_eYnw7cSE1fH1hZGUlPWG_FV2-Bw&e=>
> Co-Editor, Acta Cryst A
>
>


-- 
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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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