vibeqc.CPCMResult

class vibeqc.CPCMResult(q, V, e_solv, epsilon)

Bases: object

Outcome of one apparent-surface-charge solve.

Parameters:

• q (ndarray)

• V (ndarray)

• e_solv (float)

• epsilon (float)

q

Apparent surface charges, atomic units.

Type:

ndarray, shape (n_pts,)

V

Total molecular electrostatic potential (electron + nuclear) at the cavity points, atomic units.

Type:

ndarray, shape (n_pts,)

e_solv

Solvation energy E_solv = ½ Σ_i q_i V_i.

Type:

float, Hartree

epsilon

Solvent dielectric constant used.

Type:

float

__init__(q, V, e_solv, epsilon)

Parameters:

• q (ndarray)

• V (ndarray)

• e_solv (float)

• epsilon (float)

Return type:

None

Methods

__init__(q, V, e_solv, epsilon)

Attributes

total_charge
q
V
e_solv
epsilon

q: ndarray

V: ndarray

e_solv: float

epsilon: float

property total_charge: float