vibeqc.DoubleHybridResult

class vibeqc.DoubleHybridResult(rks, mp2, e_total, functional, dispersion=None)

Bases: object

Result of a double-hybrid run: the SCF (hybrid-DFT) result, the post-SCF MP2 correction result, optionally a dispersion correction, and the combined total energy.

rks

The converged hybrid-DFT SCF step.

Type:

RKSResult

mp2

The post-SCF MP2 correction. mp2.e_correlation is already scaled by the functional’s mp2_c_os / mp2_c_ss; the unscaled per-component energies are in mp2.e_os / mp2.e_ss.

Type:

MP2Result

dispersion

The dispersion correction. DispersionResult for D3(BJ), D4Result for D4, or None when the dispatcher was called without a dispersion kwarg. Both result types expose .energy (Hartree).

Type:

DispersionResult or D4Result or None

e_total

Published total energy in Hartree: rks.energy + mp2.e_correlation + (dispersion.energy if dispersion else 0). With dispersion=None this is the un-dispersed XC + MP2 total; with dispersion="d3bj" / "d4" it is the published X-D3BJ / X-D4 total (e.g. B2PLYP-D3BJ, B2PLYP-D4, DSD-PBEP86-D3BJ, DSD-PBEP86-D4).

Type:

float

functional

Name passed to the dispatcher (e.g. “b2plyp”).

Type:

str

__init__(rks, mp2, e_total, functional, dispersion=None)

Methods

__init__(rks, mp2, e_total, functional[, ...])

Attributes

rks
mp2
dispersion
e_total
functional

rks

mp2

dispersion

e_total

functional