pycc.ccdensity

class pycc.ccdensity(ccwfn: CCwfn, cclambda: cclambda, onlyone: bool = False)[source]

An RHF-CC Density object.

Variables:

  • Dov (NumPy array) – The occupied-virtual block of the one-body density.

  • Dvo (NumPy array) – The virtual-occupied block of the one-body density.

  • Dvv (NumPy array) – The virtual-virtual block of the one-body density.

  • Doo (NumPy array) – The occupied-occupied block of the one-body density.

  • Doooo (NumPy array) – The occ,occ,occ,occ block of the two-body density.

  • Dvvvv (NumPy array) – The vir,vir,vir,vir block of the two-body density.

  • Dooov (NumPy array) – The occ,occ,occ,vir block of the two-body density.

  • Dvvvo (NumPy array) – The vir,vir,vir,occ block of the two-body density.

  • Dovov (NumPy array) – The occ,vir,occ,vir block of the two-body density.

  • Doovv (NumPy array) – The occ,occ,vir,vir block of the two-body density. The occ,vir,occ,occ block of the two-body density.

compute_energy() :

Compute the CC energy from the density. If only onepdm is available, just compute the one-electron energy.

compute_onepdm() :

Compute the one-electron density for a given set of amplitudes (useful for RTCC)

__init__(ccwfn: CCwfn, cclambda: cclambda, onlyone: bool = False) → None[source]
Parameters:

  • ccwfn (PyCC ccwfn object) – contains the necessary T-amplitudes (either instantiated to defaults or converged)

  • cclambda (PyCC cclambda object) – Contains the necessary Lambda-amplitudes (instantiated to defaults or converged)

  • onlyone (Boolean) – only compute the onepdm if True

Return type:

None

Methods

__init__(ccwfn, cclambda[, onlyone])

build_Doo(t1, t2, l1, l2)

build_Doooo(t1, t2, l2)

build_Dooov(t1, t2, l1, l2)

build_Doovv(t1, t2, l1, l2)

build_Dov(t1, t2, l1, l2)

build_Dovov(t1, t2, l1, l2)

build_Dvo(l1)

build_Dvv(t1, t2, l1, l2)

build_Dvvvo(t1, t2, l1, l2)

build_Dvvvv(t1, t2, l2)

build_Moo(no, nv, ints, t1)

build_Mvv(no, nv, ints, t1)

build_cc3_Doo(o, v, no, nv, F, L, t2, l1, ...)

build_cc3_Dov(o, v, no, nv, F, L, t1, t2, ...)

build_cc3_Dvv(o, v, no, nv, F, L, t2, l1, ...)

compute_energy()

Compute the CC energy from the density.

compute_onepdm(t1, t2, l1, l2[, real_time])

dipole(t1, t2, l1, l2)

Correlated (CC) contribution to the electric dipole moment.