fermifab.repr_conditions

Functions

calcQ(g2, g1)	Calculate the Q operator of the Q-representability condition from the one- and two-body RDMs g1 and g2, respectively.
calcQ_(g2, N)	Calculate the Q operator of the Q-representability condition from the two-body RDM g2, with N the overall particle number.
calcT1(g2, g1)	Calculate the T1 operator of the T1-representability condition from the one- and two-body RDMs g1 and g2, respectively.
calcT1_(g2, N)	Calculate the T1 operator of the T1-representability condition from the two-body RDM g2, with N the overall particle number.

fermifab.repr_conditions.calcQ(g2, g1)

Calculate the Q operator of the Q-representability condition from the one- and two-body RDMs g1 and g2, respectively.

Reference:

Z. Zhao, B. J. Braams, M. Fukuda, M. L. Overton, J. K. Percus The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions J. Chem. Phys. 120, 2095 (2004); doi:10.1063/1.1636721

fermifab.repr_conditions.calcQ_(g2, N)

Calculate the Q operator of the Q-representability condition from the two-body RDM g2, with N the overall particle number.

Reference:

Z. Zhao, B. J. Braams, M. Fukuda, M. L. Overton, J. K. Percus The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions J. Chem. Phys. 120, 2095 (2004); doi:10.1063/1.1636721

fermifab.repr_conditions.calcT1(g2, g1)

Calculate the T1 operator of the T1-representability condition from the one- and two-body RDMs g1 and g2, respectively.

Reference:

Z. Zhao, B. J. Braams, M. Fukuda, M. L. Overton, J. K. Percus The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions J. Chem. Phys. 120, 2095 (2004); doi:10.1063/1.1636721

fermifab.repr_conditions.calcT1_(g2, N)

Calculate the T1 operator of the T1-representability condition from the two-body RDM g2, with N the overall particle number.

Reference:

Z. Zhao, B. J. Braams, M. Fukuda, M. L. Overton, J. K. Percus The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions J. Chem. Phys. 120, 2095 (2004); doi:10.1063/1.1636721