Merge pull request #2957 from mcbennet/nxs_rmg_noncollin

Nexus: Allow non spin-specific occupations in case of noncollinear
QMCPACK · Feb 26, 2021 · 03e6eb8 · 03e6eb8
2 parents ba4baea + 5832691
commit 03e6eb8
Showing 1 changed file with 5 additions and 1 deletion.
diff --git a/nexus/lib/rmg_input.py b/nexus/lib/rmg_input.py
@@ -3504,8 +3504,12 @@ def generate_any_rmg_input(**kwargs):
             ri.assign(wavefunction_grid=wf_grid)
         #end if
 
-        if spin_polarized is None:
+        if spin_polarized is None and 'noncollinear' not in ri:
             spin_polarized = system.spin_polarized_orbitals()
+        elif spin_polarized is None and 'noncollinear' in ri:
+            if not ri.noncollinear:
+                spin_polarized = system.spin_polarized_orbitals()
+            #end if
         #end if
 
         # set occupations