Cleanup remove_distant_points function. #3012
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susilehtola
commented
Jul 12, 2023
| Vector3 v = molecule_->xyz(atom); | ||
| double R = (P.x - v[0]) * (P.x - v[0]) + (P.y - v[1]) * (P.y - v[1]) + (P.z - v[2]) * (P.z - v[2]); | ||
| for (int A = 0; A < molecule_->natom(); A++) { | ||
| if (Q == A) continue; |
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Specifically, this looks odd to me: why is the code comparing the atomic grid index with an atom index?
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here's the last edit of that block: 6141a69#diff-b6a47943fd1f813dc381d6a9e5de7b37bf671d4997497cbaa911a29a359ab66fR4473 . @hokru might be able to comment.
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Description
I was looking through the source code to understand what the
DFT_REMOVE_DISTANT_POINTSkeyword does, and realized I could not understand what theremove_distant_pointsfunction was doing. I also suspect that that code was partly wrong.This PR cleans up that function so that it now does what it should.
However, it is also evident that the logic of this function is not optimal. Instead of checking if any nucleus is within the maximal spatial extent of the basis set, one should check if any nucleus is within the extent of that nucleus' basis functions. This is just a drive-by commit, as I don't think it's worthwhile to spend time on Psi4's quadrature code, since IntegratorXX and GauXC offer a reusable solution that could be used also in Psi4 with significant negative LOCs.
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