| 10:54:14 AM PDT - Mon, Sep 15th 2014 |
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Hi all,
I have a somewhat technical question. I have been wondering about the details of the numerical integration schemes, in particular regarding the setup of the radial integration grid around a atomic center. My understanding is that the radial integration interval [0:infinity] is first made finite by determining a suitable [0:Rcut]. Then an integration grid is created on this interval using one of the different mapping functions.
Is that correct? How is this Rcut determined? I tried having a look at the source code but it is a bit obscure there. I found some routines that use a radial integration of the AO with lowest decay and determine a neglected norm as function of Rcut below a certain eps. Is that how it is done leading to the Rcut values (in what units?) printed to the log?
I'd appreciate any assistance,
Bob
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