ffsim.ReducedDensityMatrix¶
- class ffsim.ReducedDensityMatrix(one_rdm, two_rdm)[source]¶
Bases:
objectClass to store one- and two-body reduced density matrices.
- one_rdm¶
The one-body reduced density matrix.
- Type:
np.ndarray
- two_rdm¶
The two-body reduced density matrix.
- Type:
np.ndarray
Methods
expectation(mol_ham)Return the expectation value of the RDMs with a molecular Hamiltonian.
rotated(orbital_rotation)Apply an orbital rotation to the reduced density matrices.
Attributes