While browsing through the source code, I can across the undocumented option LHFONE. This appears to calculate exact exchange within the one-center representation but not in the planewave representation. Since the latter is the expensive part, this seems like a cheap (though approximate) way to use hybrid functionals
I've thought about a method like this before; it's in the same line as GGA+U, but seems like it could be more accurate since it lies somewhere in the middle of the spectrum between GGA+U and full hybrid functionals. I'd like to play around with this method on some of the systems I've been studying with GGA+U
My question is whether the implementation of this method is working (i.e., no known bugs) and if it does what I think it does. If so, I'd like to experiment with it a bit and see if it works better than the GGA+U I've been using so far
HF calculations one center terms (LHFONE)
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Re: HF calculations one center terms (LHFONE)
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