diff --git a/src/tequila/quantumchemistry/qc_base.py b/src/tequila/quantumchemistry/qc_base.py index 669a3b37..9f089cc4 100644 --- a/src/tequila/quantumchemistry/qc_base.py +++ b/src/tequila/quantumchemistry/qc_base.py @@ -647,7 +647,8 @@ 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) @@ -655,7 +656,8 @@ def make_annihilation_op(self, orbital, coefficient=1.0): 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) @@ -663,7 +665,8 @@ def make_creation_op(self, orbital, coefficient=1.0): 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