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pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package
GNU General Public License v3.0
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DFT calculation crashes when using mol.cart=True #99

Closed manassharma07 closed 6 months ago

manassharma07 commented 6 months ago

I tried running a density-fitting DFT calculation on a GPU with

mol.cart = True

and it crashes.

I assume that in the nascent stages, the Cartesian AOs may not have been a priority. But I would appreciate if this feature could be added in the near future if it is not so much work.

wxj6000 commented 6 months ago

Thank you for the feedback. The cartesian AOs are supported in some modules. But it was not fully tested yet. It will be added in the next version.