vibeqc.CC3Iteration¶

class vibeqc.CC3Iteration(iteration, energy, delta_energy, residual_rms, residual_max, diis_subspace)[source]¶

Bases: object

One CC3 T1/T2 iteration.

Parameters:

iteration (int)
energy (float)
delta_energy (float)
residual_rms (float)
residual_max (float)
diis_subspace (int)

__init__(iteration, energy, delta_energy, residual_rms, residual_max, diis_subspace)¶

Parameters:

iteration (int)
energy (float)
delta_energy (float)
residual_rms (float)
residual_max (float)
diis_subspace (int)

Return type:

None

Methods

__init__(iteration, energy, delta_energy, ...)

Attributes

`iteration`
`energy`
`delta_energy`
`residual_rms`
`residual_max`
`diis_subspace`

iteration: int¶

energy: float¶

delta_energy: float¶

residual_rms: float¶

residual_max: float¶

diis_subspace: int¶