divj

[bergerrjf]

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

[heikef]

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.

[bergerrjf]

I think its useful, but in the end you have to weigh pros and cons of resurrecting it.

[heikef]

Why is it useful for you?

[bergerrjf]

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? — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub<#242 (comment)>, or mute the thread<https://github.com/notifications/unsubscribe-auth/AE4IUWEUTF7BYTV6DPK4IT3PTGM75ANCNFSM4HJFNI4A>.

[heikef]

Ok, we put it on the to do list.

[bergerrjf]

great! thank you very much!!

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_________________________________________________ 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. — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub<#242 (comment)>, or mute the thread<https://github.com/notifications/unsubscribe-auth/AE4IUWBJ32XKO25FO4E6MITPTGYM7ANCNFSM4HJFNI4A>.

[heikef]

I assume you are after divJ doing a 3D type calculation?

[bergerrjf]

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.

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________________________________ 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? — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub<#242 (comment)>, or mute the thread<https://github.com/notifications/unsubscribe-auth/AE4IUWF4N7L4FTNMSHAWEODPTME7XANCNFSM4HJFNI4A>.

[heikef]

I understand.