tequila.quantumchemistry.QuantumChemistryPsi4.rdm_spinsum

QuantumChemistryPsi4.rdm_spinsum(sum_rdm1: bool = True, sum_rdm2: bool = True) → tuple

Given the spin-ful 1- and 2-particle reduced density matrices, compute the spin-free RDMs by spin summation.

Parameters

• sum_rdm1 – If set to true, perform spin summation on rdm1, rdm2

• sum_rdm2 – If set to true, perform spin summation on rdm1, rdm2

Returns

The desired spin-free matrices

Return type

rdm1_spinsum, rdm2_spinsum