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Fix to_gpu interface for solvent modules #2972

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Merged
merged 2 commits into from
Sep 30, 2025
Merged

Fix to_gpu interface for solvent modules #2972

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d2306af
Fix to_gpu interface for solvent modules
sunqm Sep 18, 2025
4d4b832
Merge branch 'master' into solvent-interface
sunqm Sep 29, 2025
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Fix to_gpu interface for solvent modules
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@sunqm
sunqm committed Sep 18, 2025
commit d2306afd75ca438606fe2ee15eca2e12baef90e4
4 changes: 2 additions & 2 deletions pyscf/solvent/grad/pcm.py
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Original file line number Diff line number Diff line change
Expand Up @@ -423,12 +423,12 @@ def undo_solvent(self):
return obj

def to_gpu(self):
from gpu4pyscf.solvent.hessian import pcm # type: ignore
from gpu4pyscf.solvent.grad import pcm # type: ignore
from pyscf.tdscf.rhf import TDBase
# Only PCM and SMD are available on GPU.
# FIXME: The SMD class is a child class of PCM now. Additional check for
# SMD should be made if SMD is refactored as an independent class
assert isinstance(self.with_solvent, PCM)
assert isinstance(self.base.with_solvent, PCM)
if isinstance(self, TDBase):
raise NotImplementedError('.to_gpu() for PCM-TDDFT')
return self.base.to_gpu().PCM().Gradients()
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2 changes: 2 additions & 0 deletions pyscf/solvent/grad/smd.py
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Expand Up @@ -114,3 +114,5 @@ def grad_solver(pcmobj, dm):

def get_cds(smdobj):
return smd.get_cds_legacy(smdobj)[1]

make_grad_object = pcm_grad.make_grad_object
3 changes: 1 addition & 2 deletions pyscf/solvent/hessian/pcm.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1044,8 +1044,7 @@ def to_gpu(self):
from pyscf.tdscf.rhf import TDBase
if isinstance(self, TDBase):
raise NotImplementedError('.to_gpu() for PCM-TDDFT')
# ground state methods
return self.undo_solvent().to_gpu().Hessian()
return self.base.to_gpu().PCM().Hessian()

def kernel(self, *args, dm=None, atmlst=None, **kwargs):
if dm is None:
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