pycc.cchbar

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

An RHF-CC Similarity-Transformed Hamiltonian object.

Variables:

  • Hov (NumPy array) – The occupied-virtual block of the one-body component HBAR.

  • Hvv (NumPy array) – The virtual-virtual block of the one-body component HBAR.

  • Hoo (NumPy array) – The occupied-occupied block of the one-body component HBAR.

  • Hoooo (NumPy array) – The occ,occ,occ,occ block of the two-body component HBAR.

  • Hvvvv (NumPy array) – The vir,vir,vir,vir block of the two-body component HBAR.

  • Hvovv (NumPy array) – The vir,occ,vir,vir block of the two-body component HBAR.

  • Hooov (NumPy array) – The occ,occ,occ,vir block of the two-body component HBAR.

  • Hovvo (NumPy array) – The occ,vir,vir,occ block of the two-body component HBAR.

  • Hovov (NumPy array) – The occ,vir,occ,vir block of the two-body component HBAR.

  • Hvvvo (NumPy array) – The vir,vir,vir,occ block of the two-body component HBAR.

  • Hovoo (NumPy array) – The occ,vir,occ,occ block of the two-body component HBAR.

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

ccwfn (PyCC ccwfn object) – amplitudes instantiated to defaults or converged

Return type:

None

Methods

__init__(ccwfn)

build_Hoo(o, v, F, L, t1, t2)

Build the occupied-occupied block H_mi of the one-body HBAR.

build_Hoooo(o, v, ERI, t1, t2)

Build the occ-occ-occ-occ block H_mnij of the two-body HBAR.

build_Hooov(o, v, ERI, t1)

Build the occ-occ-occ-vir block H_mnie of the two-body HBAR.

build_Hov(o, v, F, L, t1)

Build the occupied-virtual block H_me of the one-body HBAR.

build_Hovoo(o, v, ERI, L, Hov, Hoooo, t1, t2)

Build the occ-vir-occ-occ block H_mbij of the two-body HBAR.

build_Hovov(o, v, ERI, t1, t2)

Build the occ-vir-occ-vir block H_mbje of the two-body HBAR.

build_Hovvo(o, v, ERI, L, t1, t2)

Build the occ-vir-vir-occ block H_mbej of the two-body HBAR.

build_Hvovv(o, v, ERI, t1)

Build the vir-occ-vir-vir block H_amef of the two-body HBAR.

build_Hvv(o, v, F, L, t1, t2)

Build the virtual-virtual block H_ae of the one-body HBAR.

build_Hvvvo(o, v, ERI, L, Hov, Hvvvv, t1, t2)

Build the vir-vir-vir-occ block H_abei of the two-body HBAR.

build_Hvvvv(o, v, ERI, t1, t2)

Build the vir-vir-vir-vir block H_abef of the two-body HBAR.