From 7fd8220852ebf34337eb1fc3e9444cb51c2027e7 Mon Sep 17 00:00:00 2001 From: Danio Brambila <brambila@fhi-berlin.mpg.de> Date: Wed, 2 Aug 2017 11:19:19 +0200 Subject: [PATCH] fixed the counting of eigenvalues in case of unrestricted calcs --- parser/parser-orca/orca_parser.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/parser/parser-orca/orca_parser.py b/parser/parser-orca/orca_parser.py index 338cced..ef1f073 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): -- GitLab