Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable

bin/qp_convert_output_to_ezfio

@@ -309,10 +309,19 @@ def write_ezfio(res, filename):
 
     MoMatrix = []
     sym0 = [i.sym for i in res.mo_sets[MO_type]]
-    sym = [i.sym for i in res.mo_sets[MO_type]]
+    sym  = [i.sym for i in res.mo_sets[MO_type]]
     for i in range(len(sym)):
         sym[MOmap[i]] = sym0[i]
 
+    irrep = {}
+    for i in sym:
+      irrep[i] = 0
+
+    for i, j in enumerate(irrep.keys()):
+      irrep[j] = i+1
+
+    sym = [ irrep[k] for k in sym ]
+
     MoMatrix = []
     for i in range(len(MOs)):
         m = MOs[i]
@@ -329,6 +338,7 @@ def write_ezfio(res, filename):
     ezfio.set_mo_basis_mo_num(mo_num)
     ezfio.set_mo_basis_mo_coef(MoMatrix)
     ezfio.set_mo_basis_mo_occ(OccNum)
+    ezfio.set_mo_basis_mo_symmetry(sym)
 
     print("OK")
 

src/mo_basis/EZFIO.cfg

@@ -32,6 +32,12 @@ doc: |MO| occupation numbers
 interface: ezfio
 size: (mo_basis.mo_num)
 
+[mo_symmetry]
+type: integer
+doc: MOs with the same integer belong to the same irrep.
+interface: ezfio
+size: (mo_basis.mo_num)
+
 [mo_class]
 type: MO_class
 doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`