wavefunction91 / IntegratorXX

Reusable DFT Grids for the Masses
BSD 3-Clause "New" or "Revised" License
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Refactor Source to Better Reflect Intention #73

Closed wavefunction91 closed 11 months ago

wavefunction91 commented 1 year ago

Closes #61

susilehtola commented 11 months ago

I agree otherwise, but I think that the angular quadratures should be down a further level. The radial rules are in radial/, so the angular rules should be in angular/

wavefunction91 commented 11 months ago

@susilehtola I realized that I hadn't pushed a commit where I had already done that (with the exception that angular -> s2 to better reflect the domain of its integration - this code is also being used in e.g. PHF where the integration is more transparantly stated over $S^2$)

susilehtola commented 11 months ago

What’s PHF?

wavefunction91 commented 11 months ago

Projected HF, e.g. https://doi.org/10.1021/acs.jctc.7b00832

susilehtola commented 11 months ago

Projected HF, e.g. https://doi.org/10.1021/acs.jctc.7b00832

OK that's what I assumed, I just wasn't familiar with the use of quadrature grids in that approach

susilehtola commented 11 months ago

g2g on my part