fix doc in fermionic operators for molecule (#337)

* fix doc in fermionic operators for molecule, now spin-orbital is specified * add doc for spin-orbital order
tequilahub · Mar 26, 2024 · a43ce8b · a43ce8b
1 parent 423c8e7
commit a43ce8b
Showing 1 changed file with 6 additions and 3 deletions.
diff --git a/src/tequila/quantumchemistry/qc_base.py b/src/tequila/quantumchemistry/qc_base.py
@@ -647,23 +647,26 @@ def n_electrons(self) -> int:
 
     def make_annihilation_op(self, orbital, coefficient=1.0):
         """
-        Compute annihilation operator on orbital=orbital in qubit representation
+        Compute annihilation operator on spin-orbital in qubit representation
+        Spin-orbital order is always (up,down,up,down,...)
         """
         assert orbital<=self.n_orbitals*2
         aop = openfermion.ops.FermionOperator(f'{orbital}', coefficient)
         return self.transformation(aop)
 
     def make_creation_op(self, orbital, coefficient=1.0):
         """
-        Compute creation operator on orbital=orbital in qubit representation
+        Compute creation operator on spin-orbital in qubit representation
+        Spin-orbital order is always (up,down,up,down,...)
         """
         assert orbital<=self.n_orbitals*2
         cop = openfermion.ops.FermionOperator(f'{orbital}^', coefficient)
         return self.transformation(cop)
 
     def make_number_op(self, orbital):
         """
-        Compute number operator on orbital=orbital in qubit representation
+        Compute number operator on spin-orbital in qubit representation
+        Spin-orbital order is always (up,down,up,down,...)
         """
         num_op = self.make_creation_op(orbital) * self.make_annihilation_op(orbital)
         return num_op