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oo more flexible #366

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merged 1 commit into from
Sep 26, 2024
Merged

oo more flexible #366

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11 changes: 9 additions & 2 deletions src/tequila/quantumchemistry/orbital_optimizer.py
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Original file line number Diff line number Diff line change
Expand Up @@ -208,11 +208,16 @@ def kernel(self, h1, h2, *args, **kwargs):
H = molecule.make_hardcore_boson_hamiltonian()
else:
H = molecule.make_hamiltonian()

rdm1 = None
rdm2 = None
if self.vqe_solver is not None:
vqe_solver_arguments = {}
if self.vqe_solver_arguments is not None:
vqe_solver_arguments = self.vqe_solver_arguments
result = self.vqe_solver(H=H, circuit=self.circuit, molecule=molecule, **vqe_solver_arguments)
if hasattr(self.vqe_solver, "compute_rdms"):
rdm1, rdm2 = self.vqe_solver.compute_rdms(U=self.circuit, variables=result.variables, molecule=molecule, use_hcb=restrict_to_hcb)
elif self.circuit is None:
raise Exception("Orbital Optimizer: Either provide a callable vqe_solver or a circuit")
else:
Expand All @@ -233,8 +238,9 @@ def kernel(self, h1, h2, *args, **kwargs):
# static ansatz
U = self.circuit

rdm1, rdm2 = molecule.compute_rdms(U=U, variables=result.variables, spin_free=True, get_rdm1=True, get_rdm2=True, use_hcb=restrict_to_hcb)
rdm2 = self.reorder(rdm2, 'dirac', 'mulliken')
if rdm1 is None or rdm2 is None:
rdm1, rdm2 = molecule.compute_rdms(U=U, variables=result.variables, spin_free=True, get_rdm1=True, get_rdm2=True, use_hcb=restrict_to_hcb)
rdm2 = self.reorder(rdm2, 'dirac', 'mulliken')
if not self.silent:
print("{:20} : {}".format("energy", result.energy))
if len(self.history) > 0:
Expand All @@ -259,3 +265,4 @@ def __str__(self):
else:
result += "{:30} : {}\n".format(k, v)
return result

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