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Enable one-electron integrals with f functions on GPU #422

@agoetz

Description

@agoetz

F function support should be added to one-electron integral GPU code.

Currently, the one-electron integral (OEI) code (three-center nuclear-electron attraction type integrals <i|A|j> and their gradients wrt nuclear positions A) is implemented only up to d functions. In presence of f functions, all OEIs are computed on the CPU. See

#if defined(GPU)

and

#if defined(MPIV_GPU)

for nuclear-electron attraction integrals.

This has significant performance impact in QM/MM calculations when employing basis sets with f functions.

Similarly, this needs to be fixed for ESP calculations.

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