repESP.charges module

Types used to describe partial charges and higher moments

class Charge[source]

Bases: float

Partial (atomic) charge in units of elementary charge (e)

Parameters:value (Any) – Any value convertible to float representing the value in units of e.
class AtomWithCharge(atomic_number: int, charge: repESP.charges.Charge)[source]

Bases: repESP.types.Atom

Dataclass representing an atom with an associated partial charge

Parameters:
  • atomic_number (int) – The atomic number of the element
  • charge (Charge) – The partial charge on the atom
atomic_number

See initialization parameter

charge

See initialization parameter

class AtomWithCoordsAndCharge(atomic_number: int, coords: repESP.types.Coords, charge: repESP.charges.Charge)[source]

Bases: repESP.charges.AtomWithCharge, repESP.types.AtomWithCoords

Dataclass representing an atom in space, with a partial charge

Parameters:
  • atomic_number (int) – The atomic number of the element
  • coords (Coords) – The coordinates of the atom in space
  • charge (Charge) – The partial charge on the atom
atomic_number

See initialization parameter

coords

See initialization parameter

charge

See initialization parameter

class DipoleMomentValue[source]

Bases: float

Dipole moment value in atomic units (\(e\mathrm{a}_0\))

Parameters:value (Any) – Any value convertible to float representing the value in atomic units.
class DipoleMoment(x: repESP.charges.DipoleMomentValue, y: repESP.charges.DipoleMomentValue, z: repESP.charges.DipoleMomentValue)[source]

Bases: object

Dipole moment vector described through its three components

After initialization, the parameters can be accessed as attributes.

Parameters:
class QuadrupoleMomentValue[source]

Bases: float

Quadrupole moment in atomic units (\(e\mathrm{a}_0^2\))

Parameters:value (Any) – Any value convertible to float representing the value in atomic units.
class QuadrupoleMoment(xx: repESP.charges.QuadrupoleMomentValue, yy: repESP.charges.QuadrupoleMomentValue, zz: repESP.charges.QuadrupoleMomentValue, xy: repESP.charges.QuadrupoleMomentValue, xz: repESP.charges.QuadrupoleMomentValue, yz: repESP.charges.QuadrupoleMomentValue)[source]

Bases: object

Quadrupole moment tensor described through its six components

After initialization, the parameters can be accessed as attributes.

Parameters: