Corrections to add symmetry check for ORCA

Author: vondreele

GSASII/exports/G2export_PDB.py

@@ -276,15 +276,21 @@ def Exporter(self,event=None):
             Cell = General['Cell'][1:7]
             A,B = G2lat.cell2AB(Cell)
             self.Write('# GSAS-II generated ORCA input file\n# Basic Mode')
+            self.Write('#%Sym SymThresh 0.01 End')
             self.Write('# after xyz is charge & multiplicity; change as needed')
             self.Write('* xyz 0 1')
             fmt = '{:4s}'+3*'{:12.4f}'
             for atom in Atoms:
                 xyz = np.inner(A,np.array(atom[cx:cx+3]))
                 self.Write(fmt.format(atom[ct],*xyz))
-            self.Write('*\n%%Compound\nGeometry %s;\nVariable Optimize = 0;\nVariable CC;'%Oname)
-            self.Write('if (Optimize=0) then\n  New_Step\n    ! RHF SP def2-SVP\n   Step_End')
-            self.Write('else\n  New_Step\n    ! BLYP SVP Opt\n  Step_End\nEndIf')
+            self.Write('*\n%%Compound\nGeometry %s;\nVariable Optimize = 0;Variable CC;'%Oname)
+            self.Write('if (Optimize=0) then\n  New_Step\n    ! RHF SP def2-SVP')
+            self.Write('    #%Sym SymThresh 0.01 End\n    # uncomment to do symmetry check')
+            self.Write('  Step_End')
+            self.Write('else\n  New_Step\n    ! BLYP SVP Opt')
+            self.Write('    #%Sym SymThresh 0.01 End\n    # uncomment to do symmetry check')
+            self.Write('  Step_End')
+            self.Write('EndIf')
             self.Write('%s.Read();'%Oname)
             self.Write('%s.WriteXYZFile(filename="%s_ORCA.xyz");'%(Oname,Oname))
             self.Write('End')