gautol

General discussion of the Cambridge quantum Monte Carlo code CASINO; how to install and setup; how to use it; what it does; applications.
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Vladimir_Konjkov
Posts: 173
Joined: Wed Apr 15, 2015 3:14 pm

gautol

Post by Vladimir_Konjkov »

Hello Casino developers.

While reading the CASINO documentation I discovered:
Gaussian basis functions can be regarded as localized if they are truncated to zero outside a certain
radius. This is done by default in casino: Gaussian functions exp(−ar²) are assumed to be zero
when exp(−ar²) < 10^-GT , where GT is the gautol input parameter (default 7).
What about slater functions in this context?

Best wishes, Vladimir.
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Neil Drummond
Posts: 122
Joined: Fri May 31, 2013 10:42 am
Location: Lancaster
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Re: gautol

Post by Neil Drummond »

Implementing screening appears to be on the to-do list for stowfdet.f90.

Best wishes,

Neil.
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