vibeqc.SolventResult¶

class vibeqc.SolventResult(scf, energy, e_solv, e_gas, epsilon, solvent_name, cavity, cpcm, n_macro_iter, macro_history=<factory>, converged=False)[source]¶

Bases: object

Outcome of a CPCM-coupled SCF run.

Carries the original SCF result type (RHFResult / UHFResult / RKSResult / UKSResult) on .scf plus the converged solvation diagnostics.

Parameters:

scf (Any)
energy (float)
e_solv (float)
e_gas (float | None)
epsilon (float)
solvent_name (str)
cavity (CavityTessellation)
cpcm (CPCMResult)
n_macro_iter (int)
macro_history (list[dict[str, float]])
converged (bool)

__init__(scf, energy, e_solv, e_gas, epsilon, solvent_name, cavity, cpcm, n_macro_iter, macro_history=<factory>, converged=False)¶

Parameters:

scf (Any)
energy (float)
e_solv (float)
e_gas (float | None)
epsilon (float)
solvent_name (str)
cavity (CavityTessellation)
cpcm (CPCMResult)
n_macro_iter (int)
macro_history (list[dict[str, float]])
converged (bool)

Return type:

None

Methods

__init__(scf, energy, e_solv, e_gas, ...[, ...])

Attributes

`converged`
`scf`
`energy`
`e_solv`
`e_gas`
`epsilon`
`solvent_name`
`cavity`
`cpcm`
`n_macro_iter`
`macro_history`

scf: Any¶

energy: float¶

e_solv: float¶

e_gas: float | None¶

epsilon: float¶

solvent_name: str¶

cavity: CavityTessellation¶

cpcm: CPCMResult¶

n_macro_iter: int¶

macro_history: list[dict[str, float]]¶

converged: bool = False¶