Chenghan Li
Chenghan Li
The same question I have. As basic as vim support via the readline library is sufficient for me.
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> > @wxj6000 comments resolved > > Please resolve the code style checks. fixed
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@wxj6000 removing h1_on_cpu will result in my hcore running in the background with our GPU tasks. This occasionally gives wrong integrals (although I don't know the exact reasons). So I...
I recommend building mol and mf every step instead of using the scanner because the cutoff for multipoles can be updated on the fly.
Here is an example https://github.com/MoleOrbitalHybridAnalyst/qmmm_archive/blob/main/33241wat/energy_conservation/pbe/nve/qmmm_efv.py