LazyMp

class adcc.LazyMp(hf: ReferenceState | HartreeFockSolution_i)

Bases: GroundState

Attributes Summary

mp2_density
mp2_diffdm	Return the MP2 difference density in the MO basis.
mp2_dipole_moment

Methods Summary

energy([level])	Obtain the total energy (SCF energy plus all corrections) at a particular level of perturbation theory.
energy_correction([level])	Obtain the MP energy correction at a particular level
td1(space)	T2 amplitudes
td2(space)	Return the T^D_2 term
td3(space)	Return the third order MP doubles amplitudes for the given space (e.g. o1o1v1v1).
third_order_dm_correction([apply_cvs])	Return the third-order MP contribution to the ground state difference density in the MO basis.
to_qcvars([properties, recurse, maxlevel])	Return a dictionary with property keys compatible to a Psi4 wavefunction or a QCEngine Atomicresults object.
ts2(space[, apply_cvs])	Computes the second-order MP singles amplitudes.
ts2_cv([apply_cvs])	Computes the cv block of the second-order MP singles amplitudes.
ts2_ov([apply_cvs])	Computes the ov block of the second-order MP singles amplitudes.
tt2(space)	Return the second order MP triples amplitudes for the given space (e.g. o1o1o1v1v1v1).

Attributes Documentation

mp2_density

mp2_diffdm

Return the MP2 difference density in the MO basis.

mp2_dipole_moment

Methods Documentation

energy(level: int = 2) → float

Obtain the total energy (SCF energy plus all corrections) at a particular level of perturbation theory.

energy_correction(level: int = 2) → float

Obtain the MP energy correction at a particular level

td1(space: str) → Tensor

T2 amplitudes

td2(space: str) → Tensor

Return the T^D_2 term

td3(space: str) → Tensor

Return the third order MP doubles amplitudes for the given space (e.g. o1o1v1v1).

third_order_dm_correction(apply_cvs: bool = False) → OneParticleDensity

Return the third-order MP contribution to the ground state difference density in the MO basis.

to_qcvars(properties: bool = False, recurse: bool = False, maxlevel: int = 2) → dict

Return a dictionary with property keys compatible to a Psi4 wavefunction or a QCEngine Atomicresults object.

ts2(space: str, apply_cvs: bool = False) → Tensor

Computes the second-order MP singles amplitudes.

ts2_cv(apply_cvs: bool = False) → Tensor

Computes the cv block of the second-order MP singles amplitudes.

ts2_ov(apply_cvs: bool = False) → Tensor

Computes the ov block of the second-order MP singles amplitudes.

tt2(space: str) → Tensor

Return the second order MP triples amplitudes for the given space (e.g. o1o1o1v1v1v1).