diff --git a/parser/parser-orca/orca_parser.py b/parser/parser-orca/orca_parser.py index 338ccede3bf6112e3c297844d8447c0ac28c4c03..ef1f073a8692ee6bc7b5eef89ac64ee5a6036a50 100644 --- a/parser/parser-orca/orca_parser.py +++ b/parser/parser-orca/orca_parser.py @@ -218,14 +218,18 @@ class OrcaContext(object): self.CalculationGIndex = gIndex def onClose_section_eigenvalues(self, backend, gIndex, value): - number_of_eigenvalues = value["x_orca_orbital_nb"][-1] + 1 + occupations = np.array(value["x_orca_orbital_occupation_nb"]) + eigenvalues = np.array(value["x_orca_orbital_energy"]) + + number_of_eigenvalues = len(eigenvalues) backend.addValue("number_of_eigenvalues", number_of_eigenvalues) backend.addValue("number_of_eigenvalues_kpoints", 1) occupations = np.array(value["x_orca_orbital_occupation_nb"]) + eigenvalues = np.array(value["x_orca_orbital_energy"]) + backend.addArrayValues("eigenvalues_occupation", occupations.reshape([1, 1, number_of_eigenvalues])) - eigenvalues = np.array(value["x_orca_orbital_energy"]) backend.addArrayValues("eigenvalues_values", eigenvalues.reshape([1, 1, number_of_eigenvalues])) def onClose_section_excited_states(self, backend, gIndex, value):