Holger Kruse
``` from psi4.driver.qcdb.dashparam import get_dispersion_aliases from psi4.driver.qcdb.dashparam import dashcoeff for dtype in get_dispersion_aliases(): for func in dashcoeff[dtype]: check=func in psi4.driver.procedures['energy'] if check == False: print(dtype, func.upper(), "missing!") ``` saving this...
additional reminders: - `dict_xc_funcs.py` is the place to add functional name aliases. Does not seem update to libxc4.0.1 yet. - BHHLYP == BHLYP ?
Well the "-3c"s are not in dashparam. And for adding new entries to dashparam it will be somewhat clear if psi4 has the functional or not (Why else add it)....
I started to work on this.
> Are there any known methods of getting to build Numpy/Scipy from source using Accelerate to avoid the mismatch? (I think support might have been dropped altogether.) When I was...
> Do you know if there are any published benchmarks for specific open source scientific computing packages such as psi4, pyscf, Qiskit, ect. that might enlighten the performance of these...
What exactly did you install?
The numpy from Miniforge3-MacOSX-arm64 comes with libopenblas. They just hide the actual blas library behind more a more generic interface like cblas. This way they can easily switch between openblas...
Another set of instructions installing numpy+vecLib: https://developer.apple.com/forums/thread/695963?answerId=697568022#697568022
Only on phone. The S eigenvalue looks suspicious. Is the geometry alright?