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):
-- 
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