noncollinear functional total energy and potential calculation

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#1 | noncollinear functional total energy and potential calculation datum

Tue Mar 05, 2024 9:58 am

I am curious about where codes calculate noncollinear functional total energy and potential in specific methods are, eg PBE. I would appreciate it if someone could help me.
Sincerely,
Yule

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#2 | A further clarification datum

Tue Mar 05, 2024 10:09 am

What I want to ask actually is the noncollinear calculation of exchange-correlation energy. Sorry for my expression.
Sincerely,
Yule

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#3 | RE: A further clarification datum

Thu Mar 07, 2024 10:27 am (Last edited: Thu Mar 07, 2024 10:06 pm)

Dear Yule,

The calculation of the exchange and correlation energy is not general to GGA, but depends on the choice of the actual functional. It is also not local to a specific section of the code. For example, for the PBE functional you can find relevant code parts in

https://iffgit.fz-juelich.de/fleur/fleur...-pot/corpbe.f90

https://iffgit.fz-juelich.de/fleur/fleur...pot/excepbe.f90

https://iffgit.fz-juelich.de/fleur/fleur...pot/vxcepbe.f90

and the driver routine

https://iffgit.fz-juelich.de/fleur/fleur...pot/easypbe.f90

I hope this helps.

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How to set a correspondingly correct q vector with the document � � exchange energy of pbe in noncollinear calculation