Fix bugs

electronic_structure_algorithms/excited_states_eigensolvers/mcvqe.py

@@ -283,7 +283,9 @@ def initialize_mcvqe(self) -> None:
                                             num_spin_orbitals=num_spin_orbitals,
                                             state_representation='dense')[:self.k]
 
-        self.initial_states = [QuantumCircuit(self.ansatz.num_qubits) for n in range(self.k)]
+        if self.initial_states is None:
+            self.initial_states = [QuantumCircuit(self.ansatz.num_qubits) for n in range(self.k)]
+
         for n in range(self.k):
             self.initial_states[n].initialize(initial_states[n], self.initial_states[n].qubits)
 
@@ -313,8 +315,8 @@ def initialize_mcvqe(self) -> None:
 
     def compute_eigenvalues(
         self,
-        operator: BaseOperator | PauliSumOp,
-        aux_operators: ListOrDict[BaseOperator | PauliSumOp] | None = None,
+        operator: BaseOperator,
+        aux_operators: BaseOperator | None = None,
     ) -> EigensolverResult:
 
         ansatz = self._check_operator_ansatz(operator)
@@ -416,7 +418,7 @@ def _build_mcvqe_result(
         optimizer_result: OptimizerResult,
         aux_operators_evaluated: ListOrDict[tuple[complex, tuple[complex, int]]],
         optimizer_time: float,
-        operator: BaseOperator | PauliSumOp,
+        operator: BaseOperator,
         initialized_ansatz_list: list[QuantumCircuit],
     ) -> MCVQEResult:
         result = MCVQEResult()

electronic_structure_algorithms/orbital_optimization/opt_orb_eigensolver.py

@@ -1,4 +1,6 @@
 from typing import Callable, Optional, Union, Dict, List
+from collections.abc import Callable, Sequence
+from qiskit_algorithms.exceptions import AlgorithmError
 from qiskit.primitives import BaseEstimator
 from qiskit_algorithms.eigensolvers import Eigensolver, EigensolverResult
 from qiskit_nature.second_q.mappers import QubitMapper
@@ -89,9 +91,22 @@ def __init__(self,
             self.weight_vector = excited_states_solver.weight_vector
         else:
             self.weight_vector = [self.num_states - n for n in range(self.num_states)]
+
+        self.weight_vector = self._check_weight_vector(self.weight_vector)
         self._energy_convergence_list = []
         self._pauli_ops_expectation_values_dict_list = None
 
+    def _check_weight_vector(self, weight_vector: Sequence[float] = None) -> Sequence[float]:
+        """Check that the number of weights matches the number of states."""
+        if weight_vector is None:
+            weight_vector = [self.num_states - n for n in range(self.num_states)]
+        elif len(weight_vector) != self.num_states:
+            raise AlgorithmError(
+                "The number of weights provided does not match the number of states."
+            )
+
+        return weight_vector
+
     @property
     def energy_convergence_list(self) -> List[float]:
         """Returns the list of outerloop iteration energy values."""
@@ -194,7 +209,7 @@ def compute_energies(self) -> EigensolverResult:
                 break
 
             string_op_tuple_list = [(key, self._pauli_op_dict[key]) for key in self._pauli_op_dict]
-            
+
             results = [[] for n in range(self.num_states)]
             for n in range(self.num_states):
                 ops_counter = 1

tests/test_mcvqe.py

@@ -11,7 +11,8 @@
 # that they have been altered from the originals.
 
 """ Test SSVQE """
-
+import sys
+sys.path.append('..')
 import unittest
 from tests.algorithms_test_case import QiskitAlgorithmsTestCase
 

tests/test_optorbmcvqe.py

@@ -58,7 +58,7 @@ def setUp(self):
                num_particles=num_particles,
                reps=2)
 
-        self.h2_energies = [-1.85539192, -1.46847994]
+        self.h2_energies = [-1.85703467, -1.46615986]
         self.estimator = Estimator(approximation=True)
 
         self.k = 2
@@ -126,6 +126,7 @@ def test_ground_state_es_problem(self, problem):
                                spin_conserving=True)
 
         result = optorbvqe_instance.compute_energies()
+        print(result)
 
         with self.subTest(msg="test eigenvalue, provided ElectronicStructureProblem"):
             np.testing.assert_array_almost_equal(