ffsim.ReducedDensityMatrix

class ffsim.ReducedDensityMatrix(one_rdm, two_rdm)

Bases: object

Class to store one- and two-body reduced density matrices.

Attributes

one_rdm	The one-body reduced density matrix.
two_rdm	The two-body reduced density matrix.

one_rdm: ndarray

The one-body reduced density matrix.

two_rdm: ndarray

The two-body reduced density matrix.

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.

expectation(mol_ham)

Return the expectation value of the RDMs with a molecular Hamiltonian.

Return type:

float

rotated(orbital_rotation)

Apply an orbital rotation to the reduced density matrices.

Parameters:

orbital_rotation (ndarray) – The orbital rotation.

Return type:

ReducedDensityMatrix

Returns:

The rotated reduced density matrices.