pycc.cctriples

Functions

l3_abc(a, b, c, o, v, L, l1, l2, Fov, Wvovv, ...)
l3_abc_alt(a, b, c, o, v, L, l1, l2, Fov, ...)
l3_bc(b, c, o, v, L, l1, l2, Fov, Wvovv, ...)
l3_ijk(i, j, k, o, v, L, l1, l2, Fov, Wvovv, ...)
l3_ijk_alt(i, j, k, o, v, L, l1, l2, Fov, ...)
l3_ijk_so(o, v, i, j, k, l1, l2, F, Fov, ...)	Spin-orbital connected lambda-L3 amplitudes for fixed occupied i, j, k.
t3_pert_abc(o, v, a, b, c, t2, V, F, contract)
t3_pert_bc(o, v, b, c, t2, V, F, contract[, ...])
t3_pert_ijk(o, v, i, j, k, t2, V, F, contract)
t3c_abc(o, v, a, b, c, t2, Wvvvo, Wovoo, F, ...)	Build the T3 amplitudes in batches for fixed a,b,c indices.
t3c_abc_so(o, v, a, b, c, t2, Wvvvo, Wovoo, ...)	Spin-orbital connected T3 amplitudes for fixed virtual a, b, c.
t3c_bc(o, v, b, c, t2, Wvvvo, Wovoo, F, contract)
t3c_ijk(o, v, i, j, k, t2, Wvvvo, Wovoo, F, ...)	Build the T3 amplitudes in batches for fixed i,j,k indices.
t3c_ijk_so(o, v, i, j, k, t2, Wvvvo, Wovoo, ...)	Spin-orbital connected T3 amplitudes for fixed occupied i, j, k.
t3d_abc(o, v, a, b, c, t1, t2, Woovv, F, ...)	Build the disconnected contributions to the T3 amplitudes in batches for fixed a,b,c indices.
t3d_ijk(o, v, i, j, k, t1, t2, Woovv, F, ...)	Build the disconnected contributions to the T3 amplitudes in batches for fixed i,j,k indices.
t_tjl(ccwfn)	Compute the (T) energy correction using the efficient formulation by Rendell and Lee, Chem.
t_vikings(ccwfn)	Compute the (T) energy correction using the formulation by Helgaker, Jørgensen, and Olsen, Molecular Electronic Structure Theory, Wiley & Sons, New York, 2000, Ch.14, pp.
t_vikings_inverted(ccwfn)	Compute the (T) energy correction using the formulation by Helgaker, Jørgensen, and Olsen, Molecular Electronic Structure Theory, Wiley & Sons, New York, 2000, Ch.14, pp.
t_vikings_so(o, v, t1, t2, F, ERI, contract)	Spin-orbital (T) energy via the occupied-batched ("viking") algorithm.