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Update interface for gradient for PySCF 2.4 #52

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merged 2 commits into from
Jan 3, 2024
Merged

Update interface for gradient for PySCF 2.4 #52

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752fea8
Update pyscf.py
sunqm Jan 1, 2024
2b8ebc7
Make backwards compatible to pyscf <2.4
awvwgk Jan 3, 2024
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6 changes: 4 additions & 2 deletions python/dftd3/pyscf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -38,6 +38,8 @@
OptimizedPowerDampingParam,
)

GradientsBase = getattr(rhf_grad, "GradientsBase", rhf_grad.Gradients)

_damping_param = {
"d3bj": RationalDampingParam,
"d3zero": ZeroDampingParam,
Expand Down Expand Up @@ -345,7 +347,7 @@ def nuc_grad_method(self):
return DFTD3(mf, with_dftd3)


def grad(scf_grad: rhf_grad.Gradients, **kwargs):
def grad(scf_grad: GradientsBase, **kwargs):
"""
Apply DFT-D3 corrections to SCF or MCSCF nuclear gradients methods
by returning an instance of a new class built from the original class.
Expand Down Expand Up @@ -391,7 +393,7 @@ def grad(scf_grad: rhf_grad.Gradients, **kwargs):
----------------------------------------------
"""

if not isinstance(scf_grad, rhf_grad.Gradients):
if not isinstance(scf_grad, GradientsBase):
raise TypeError("scf_grad must be an instance of Gradients")

# Ensure that the zeroth order results include DFTD3 corrections
Expand Down
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