pycc.cclambda

class pycc.cclambda(ccwfn: CCwfn, hbar: cchbar)[source]

An RHF-CC wave function and energy object.

Variables:

  • ccwfn (PyCC ccwfn object) – the coupled cluster T amplitudes and supporting data structures

  • hbar (PyCC cchbar object) – the coupled cluster similarity-transformed Hamiltonian

  • l1 (NumPy array) – L1 amplitudes

  • l2 (NumPy array) – L2 amplitudes

solve_lambda()[source]

Solves the CC Lambda amplitude equations

residuals()[source]

Computes the L1 and L2 residuals for a given set of amplitudes and Fock operator

__init__(ccwfn: CCwfn, hbar: cchbar) → None[source]
Parameters:

  • ccwfn (PyCC ccwfn object) – the coupled cluster T amplitudes and supporting data structures

  • hbar (PyCC cchbar object) – the coupled cluster similarity-transformed Hamiltonian

Return type:

None

Methods

__init__(ccwfn, hbar)

build_Goo(t2, l2)

Build the G_mi occupied density intermediate (t2-weighted lambda).

build_Gvv(t2, l2)

Build the G_ae virtual density intermediate (t2-weighted lambda).

build_cc3_Wabef(o, v, ERI, t1)

Build the CC3 W_abef intermediate (T1-dressed integrals).

build_cc3_Wmbej(o, v, ERI, t1)

Build the CC3 W_mbej intermediate (T1-dressed integrals).

build_cc3_Wmbje(o, v, ERI, t1)

Build the CC3 W_mbje intermediate (T1-dressed integrals).

pseudoenergy(o, v, ERI, l2)

Compute the CC pseudoenergy from the L2 amplitudes.

r_L1(o, v, l1, l2, Hov, Hvv, Hoo, Hovvo, ...)

Compute the L1 (lambda singles) residual.

r_L2(o, v, l1, l2, L, Hov, Hvv, Hoo, Hoooo, ...)

Compute the L2 (lambda doubles) residual.

residuals(F, t1, t2, l1, l2)

solve_lambda([e_conv, r_conv, maxiter, ...])