From 55de8df93618ce17c7372dff1d73257503f93a72 Mon Sep 17 00:00:00 2001 From: JdelArco98 Date: Tue, 7 Jan 2025 11:47:48 +0100 Subject: [PATCH] Update orbital_optimizer.py --- src/tequila/quantumchemistry/orbital_optimizer.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/tequila/quantumchemistry/orbital_optimizer.py b/src/tequila/quantumchemistry/orbital_optimizer.py index 39935247..777a372d 100644 --- a/src/tequila/quantumchemistry/orbital_optimizer.py +++ b/src/tequila/quantumchemistry/orbital_optimizer.py @@ -217,7 +217,8 @@ def kernel(self, h1, h2, *args, **kwargs): 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"): - self.rdm1,self.rdm2 = self.vqe_solver.compute_rdms(U=self.circuit, variables=result.variables, molecule=molecule, use_hcb=restrict_to_hcb) + rdm1,rdm2 = self.vqe_solver.compute_rdms(U=self.circuit, variables=result.variables, molecule=molecule, use_hcb=restrict_to_hcb) + rdm2 = self.reorder(rdm2, 'dirac', 'mulliken') elif self.circuit is None: raise Exception("Orbital Optimizer: Either provide a callable vqe_solver or a circuit") else: