[Wien] total energy with SO+orb(H_ext)

[mazin]

Thank you Peter for the prompt reply. Sorry, I could not figure out how 
to post a reply so that it would have stayed in the same thread, so I 
post anew.

Yes, that would work. However, if I may suggest, I'd rather replace the 
existing option "3" with the one that does that. Indeed, an option where 
one part of the total energy (S*H) is dealt with according to one 
definition and the other (L*H) (if I understand the situation 
correctly)to another is liable to confused the users too much to be useful.

Best,


[Wien] total energy with SO+orb(H_ext)
Peter Blaha pblaha at theochem.tuwien.ac.at
Thu Dec 20 08:44:32 CET 2018
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Dear Igor,

Thanks for the report.

If I'm right, then the L*H term is calculated in orb (and added to E-tot
in mixer.

I could imagine adding an option "4" in case.inorb, which is identical
to case 3, but does not write this term.

Would that make sense to you ??

Peter
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