more basis info

src/tequila/quantumchemistry/__init__.py

@@ -95,6 +95,8 @@ def Molecule(geometry: str = None,
     if backend is None:
         if basis_set is None or basis_set.lower() in ["madness", "mra", "pno"]:
             backend = "madness"
+            basis_set = "mra"
+            parameters.basis_set = basis_set
             if orbital_type is not None and orbital_type.lower() not in ["pno", "mra-pno"]:
                 warnings.warn("only PNOs supported as orbital_type without basis set. Setting to pno - You gave={}".format(orbital_type), TequilaWarning)
             orbital_type = "pno"

src/tequila/quantumchemistry/chemistry_tools.py

@@ -1078,13 +1078,16 @@ def __str__(self):
             result += str(x) + "\n"
         return result
 
-    def print_basis_info(self, *args, **kwargs) -> None:
+    def print_basis_info(self, print_coefficients=True, *args, **kwargs) -> None:
         print("{:15} : {}".format("basis_name", self._basis_name), *args, **kwargs)
         print("{:15} : {}".format("orbital_type", self._orbital_type), *args, **kwargs)
-        print("{:15} : {}".format("orthogonal", self.basis_is_orthogonal()), *args, **kwargs)
-        print("{:15} : {}".format("functions", self.one_body_integrals.shape[0]), *args, **kwargs)
+        print("{:15} : {}".format("orthogonal basis", self.basis_is_orthogonal()), *args, **kwargs)
+        print("{:15} : {}".format("basis functions", self.one_body_integrals.shape[0]), *args, **kwargs)
+        print("{:15} : {}".format("active orbitals", [o.idx_total for o in self.active_orbitals]), *args, **kwargs)
         print("{:15} : {}".format("reference", [x.idx_total for x in self.reference_orbitals]), *args, **kwargs)
 
+        if not print_coefficients: return
+
         print("Current Orbitals", *args, **kwargs)
         for i,x in enumerate(self.orbitals):
             print(x, *args, **kwargs)