qmcurrents
divj
Hello all! I have tried "calc=divj" with various settings for which "calc=cdens" was perfectly working. I always get errors like:
<<< ERROR: gimic(): Unknown operation! >>>
- Deallocated grid data INFO: Deallocated basis set and atom data
Any help would be greatly appreaciated! Thanks and kind regards Raphael
This function has been switched off, it is not part of gimic any more. We can think about reactivating it. When we removed it nobody complained. It had been removed due to a larger clean up activity of the code.
I think its useful, but in the end you have to weigh pros and cons of resurrecting it.
I am working on a theoretical description of gauges that lead to divergence-less current contributions.
From: Heike Fliegl [email protected] Sent: 01 May 2019 15:43:26 To: qmcurrents/gimic Cc: Berger Raphael; Author Subject: Re: [qmcurrents/gimic] divj (#242)
Why is it useful for you?
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great! thank you very much!!
PD Dr. Raphael J. F. Berger, FRSC Materialchemie Paris-Lodron Universität Salzburg Jakob-Harringerstr. 2a A-5020 Salzburg ÖSTERREICH
Room: 4OG/07 Tel.: (+)43/ (0)662 8044 6260
From: Heike Fliegl [email protected] Sent: 01 May 2019 17:20:47 To: qmcurrents/gimic Cc: Berger Raphael; Author Subject: Re: [qmcurrents/gimic] divj (#242)
Ok, we put it on the to do list.
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yes, all three components are important. it would be good with the read grid option. which iskond of mynew standard method after the base/std grid were disfunctioned.
From: Heike Fliegl [email protected] Sent: 02 May 2019 17:53:31 To: qmcurrents/gimic Cc: Berger Raphael; Author Subject: Re: [qmcurrents/gimic] divj (#242)
I assume you are after divJ doing a 3D type calculation?
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