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
and
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.
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
QUICK/src/modules/quick_oei_module.f90
Line 117 in e092f84
and
QUICK/src/modules/quick_oei_module.f90
Line 203 in e092f84
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.