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pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package
GNU General Public License v3.0
122 stars 21 forks source link

Pointcharge support #153

Open RagnarB83 opened 4 months ago

RagnarB83 commented 4 months ago

Hi, very nice project. I'm developing ASH, a general QM/MM program with interfaces to many programs including pySCF: https://github.com/RagnarB83/ash

In order for gpu4pyscf to be applicable to QM/MM, basic pointcharge support would be required (i.e. for standard electrostatic embedded QM/MM). As far as I can tell, a compatible pyscf.qmmm.mm_charge function would be needed: currently we get an assertion error: assert (isinstance(method, (scf.hf.SCF, mcscf.casci.CASBase)))

Is pointcharge support planned?

wxj6000 commented 4 months ago

Thanks. It would be very interesting to see the application of GPU4PySCF in QM/MM. We should be able to complete the module near future.

The assertion error is raised because GPU4PySCF object is different from PySCF object. The PySCF module does not recognize GPU4PySCF object.