Comments (2)
mkrack
commented on May 18, 2024
The __F2008 flag has been a work around for the transition to Fortran 2008 just to keep the CP2K internal legacy routines for erf and erfc in the module erf_fn. I also suggest to discard erf_fn and to rely on the corresponding intrinsics provided by the compiler. A regression tester run with gfortran showed no numerical issues.
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mkrack
commented on May 18, 2024
Pull request created (#158)
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Related Issues (20)
- [Feature Request] GPU Resident Mixed Precision for GEEP QMMM HOT 1
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