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Update documentation #336

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Madu86 opened this issue Mar 12, 2024 · 1 comment

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Madu86 commented Mar 12, 2024

QUICK documentation should be updated for the upcoming release. Off the top of my mind, the following should be added.

New integral cutoffs
information on UHF/UKS
Supported compiler list, supported GPUs
New benchmarks

@agoetz @akhilshajan @ohearnk Please add if I am missing something.

Madu86 added the enhancement label

Madu86 assigned agoetz, ohearnk, Madu86 and akhilshajan

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agoetz commented Mar 12, 2024

Add also info on following to manual

F functions available if compiled (-DENABLEF=TRUE)
F functions do not work for open-shell gradients on GPUs
F functions do not work for AMD GPUs

Update also CMake-Options.md

-DENABLEF for F functions (off by default)
How to compile HIP/ROCm for AMD GPUs

In general, read the documentation carefully and improve where possible.

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