dft.nonlocal_pseudopotential

Separable nonlocal pseudopotential operators.

import mlx_atomistic.dft.nonlocal_pseudopotential

Classes

`NonlocalPseudopotentialOperator`

class NonlocalPseudopotentialOperator
    def __init__(grid: RealSpaceGrid, projectors: ProjectorSet)

Hermitian separable nonlocal pseudopotential operator.

Parameters

Name	Type	Default	Description
`grid`	`RealSpaceGrid`
`projectors`	`ProjectorSet`

Properties

available bool — Whether nonlocal projectors are available.

Methods

`apply`

def apply(orbitals: mx.array) -> mx.array

Apply the separable nonlocal operator to one orbital or an orbital stack.

Parameters

Name	Type	Default	Description
`orbitals`	`mx.array`

Returns

mx.array

`energy`

def energy(orbitals: mx.array, *, occupations: Sequence[float]) -> mx.array

Return the occupied nonlocal pseudopotential energy.

Parameters

Name	Type	Default	Description
`orbitals`	`mx.array`
`occupations`	`Sequence[float]`

Returns

mx.array

`from_ions`

def from_ions(ions: IonCollection, grid: RealSpaceGrid) -> NonlocalPseudopotentialOperator

Build the nonlocal operator for an ion collection.

Parameters

Name	Type	Default	Description
`ions`	`IonCollection`
`grid`	`RealSpaceGrid`

Returns

NonlocalPseudopotentialOperator

`to_dict`

def to_dict() -> dict

Return JSON-safe projector metadata.

Returns

dict

`ProjectorSet`

class ProjectorSet
    def __init__(projectors: Sequence[np.ndarray] | mx.array, couplings: Sequence[float] | mx.array, *, angular_momenta: Sequence[int] | None = None, metadata: Sequence[dict] | None = None)

Real-space separable nonlocal projectors on one grid.

Parameters

Name	Type	Default
`projectors`	`Sequence[np.ndarray] \| mx.array`
`couplings`	`Sequence[float] \| mx.array`
`angular_momenta`	`Sequence[int] \| None`	`None`
`metadata`	`Sequence[dict] \| None`	`None`

Properties

available bool — Whether any projector is present.
count int — Number of projectors.

Methods

`from_ions`

def from_ions(ions: IonCollection, grid: RealSpaceGrid) -> ProjectorSet

Build normalized real-space projectors for all parsed ion projectors.

Parameters

Name	Type	Default	Description
`ions`	`IonCollection`
`grid`	`RealSpaceGrid`

Returns

ProjectorSet

Functions

`apply_nonlocal_pseudopotential`

def apply_nonlocal_pseudopotential(orbitals: mx.array, grid: RealSpaceGrid, projectors: ProjectorSet) -> mx.array

Apply Σᵢ |βᵢ>Dᵢ<βᵢ| to one orbital or an orbital stack.

Parameters

Name	Type	Default	Description
`orbitals`	`mx.array`
`grid`	`RealSpaceGrid`
`projectors`	`ProjectorSet`

Returns

mx.array

`nonlocal_pseudopotential_energy`

def nonlocal_pseudopotential_energy(orbitals: mx.array, grid: RealSpaceGrid, projectors: ProjectorSet, *, occupations: Sequence[float]) -> mx.array

Return occupied expectation value of a separable nonlocal operator.

Parameters

Name	Type	Default	Description
`orbitals`	`mx.array`
`grid`	`RealSpaceGrid`
`projectors`	`ProjectorSet`
`occupations`	`Sequence[float]`

Returns

mx.array