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quantized.operators Module

Classes

---

Overlap

Overlap(lower_limit: 'float' = -inf, upper_limit: 'float' = inf)

Fields

lower_limit (float)

Default: -inf

upper_limit (float)

Default: inf

Methods

matrix

Overlap.matrix(self, basis) -> np.array

Return a matrix of the operator projected onto a basis.

Properties

hermitian = True

Dunder Methods

__call__

Overlap.__call__(self, first: 'Callable', second: 'Callable') -> float

Call self as a function.

---

Kinetic

Kinetic(
    overlap: 'Overlap' = Overlap(lower_limit=-inf, upper_limit=inf)
)

Fields

overlap (Overlap)

Default: Overlap(lower_limit=-inf, upper_limit=inf)

Methods

matrix

Kinetic.matrix(self, basis) -> np.array

Return a matrix of the operator projected onto a basis.

Properties

hermitian = True

Dunder Methods

__call__

Kinetic.__call__(self, first, second) -> float

Call self as a function.

---

Hamiltonian

Hamiltonian(
    potential: 'Callable[[float], float]',
    kinetic: 'Kinetic' = Kinetic(overlap=Overlap(lower_limit=-inf, upper_limit=inf))
)

Fields

potential (Callable[[float], float])

kinetic (Kinetic)

Default: Kinetic(overlap=Overlap(lower_limit=-inf, upper_limit=inf))

Methods

matrix

Hamiltonian.matrix(self, basis) -> np.array

Return a matrix of the operator projected onto a basis.

Properties

hermitian = True

Dunder Methods

__call__

Hamiltonian.__call__(self, first, second) -> float

Call self as a function.

---

Potential

Potential(
    potential: 'Callable[[float], float]',
    overlap: 'Overlap' = Overlap(lower_limit=-inf, upper_limit=inf)
)

Fields

potential (Callable[[float], float])

overlap (Overlap)

Default: Overlap(lower_limit=-inf, upper_limit=inf)

Methods

matrix

Potential.matrix(self, basis) -> np.array

Return a matrix of the operator projected onto a basis.

Properties

hermitian = True

Dunder Methods

__call__

Potential.__call__(self, first, second) -> float

Call self as a function.

---

ExtendedHuckelHamiltonian

ExtendedHuckelHamiltonian(S: 'np.array', molecule: 'Molecule')

Fields

S (np.array)

molecule (Molecule)

Methods

matrix

ExtendedHuckelHamiltonian.matrix(self, basis=None) -> np.array

Create the Hamiltonian under the Extended Hueckel Approximation.

Properties

hermitian = True

Dunder Methods

__call__

ExtendedHuckelHamiltonian.__call__(
    self,
    first: 'Callable[[float], float]',
    second: 'Callable[[float], float]'
) -> float

Call self as a function.