From fa07fec3f81bac2cb5cb7866b1dfbb74f3e76aa5 Mon Sep 17 00:00:00 2001 From: Caleb Johnson Date: Wed, 29 Jan 2025 14:17:27 -0600 Subject: [PATCH] Clean up unused var --- docs/how_tos/use_oo_to_optimize_hamiltonian_basis.ipynb | 6 +++--- qiskit_addon_sqd/fermion.py | 6 ++---- 2 files changed, 5 insertions(+), 7 deletions(-) diff --git a/docs/how_tos/use_oo_to_optimize_hamiltonian_basis.ipynb b/docs/how_tos/use_oo_to_optimize_hamiltonian_basis.ipynb index 93b60d1..1fdb001 100644 --- a/docs/how_tos/use_oo_to_optimize_hamiltonian_basis.ipynb +++ b/docs/how_tos/use_oo_to_optimize_hamiltonian_basis.ipynb @@ -271,8 +271,8 @@ "name": "stdout", "output_type": "stream", "text": [ - "Subspace dimension: 34969\n", - "Energy of that batch from SQD: -109.10920963467966\n" + "Subspace dimension: 31329\n", + "Energy of that batch from SQD: -109.11240232327665\n" ] } ], @@ -341,7 +341,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "improved_energy in the new basis: -109.11071813054073\n" + "improved_energy in the new basis: -109.11784464303457\n" ] } ], diff --git a/qiskit_addon_sqd/fermion.py b/qiskit_addon_sqd/fermion.py index 98a7e03..68a057b 100644 --- a/qiskit_addon_sqd/fermion.py +++ b/qiskit_addon_sqd/fermion.py @@ -521,9 +521,8 @@ def _optimize_orbitals_sci( This procedure is described in `Sec. II A 4 `_. """ prev_update = np.zeros(len(k_flat)) - num_orbitals = dm1.shape[0] for _ in range(num_steps): - grad = _SCISCF_Energy_contract_grad(dm1, dm2, hcore, eri, num_orbitals, k_flat) + grad = _SCISCF_Energy_contract_grad(dm1, dm2, hcore, eri, k_flat) prev_update = learning_rate * grad + momentum * prev_update k_flat -= prev_update @@ -533,7 +532,6 @@ def _SCISCF_Energy_contract( dm2: np.ndarray, hcore: np.ndarray, eri: np.ndarray, - num_orbitals: int, k_flat: np.ndarray, ) -> Array: """Calculate gradient. @@ -551,7 +549,7 @@ def _SCISCF_Energy_contract( return grad -_SCISCF_Energy_contract_grad = jit(grad(_SCISCF_Energy_contract, argnums=5), static_argnums=4) +_SCISCF_Energy_contract_grad = jit(grad(_SCISCF_Energy_contract, argnums=4)) def _apply_excitation_single(