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theochem / cgrid

C++ version of horton (2.x) grid functionality
GNU General Public License v3.0
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Add multipolar variants of iadd and integrate, also for full grid #35

Open tovrstra opened 5 years ago

tovrstra commented 5 years ago

This can be done in the same way as in the hold horton.grid, by providing a list of GridFunc objects, in the canonical order of the corresponding spherical harmonics. Recursion relations for computing the spherical harmonics efficiently can be found in horton 2.x

tovrstra commented 5 years ago

A whole grid integration should be carried out when cutoff==NaN.

tovrstra commented 5 years ago

Also consider a variant of integrate that only integrates over angular degrees of freedom w.r.t. a custom center.