Merge pull request #4089 from aannabe/fix_pyscf_converter

Add UHF/UKS support in Pyscf converter
QMCPACK · Jul 1, 2022 · 9ca5c94 · 9ca5c94
2 parents 4e14d0b + c3b2abb
commit 9ca5c94
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/QMCTools/PyscfToQmcpack.py b/src/QMCTools/PyscfToQmcpack.py
@@ -38,12 +38,12 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[],kmesh=[],sp_twist=[],weight=1.
      Python2=True
 
 
-  val=str(mf)
+  val=str(mf.dump_flags)
   ComputeMode= re.split('[. ]',val)
 
   SizeMode=len(ComputeMode)
   for i in range(SizeMode):
-     if ComputeMode[i] in ("UHF","KUHF","UKS"):
+     if ComputeMode[i] in ("UHF","KUHF","UKS","SymAdaptedUHF","SymAdaptedUKS"):
            Restricted=False
      if ComputeMode[i]=="pbc":
            PBC=True