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Published 20 hours ago • verified publisher icon pyscf

Pointcharge support

Open RagnarB83 opened this issue 1 year ago • 1 comments

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?

RagnarB83 avatar May 13 '24 13:05 RagnarB83

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.

wxj6000 avatar May 13 '24 15:05 wxj6000