dataclass

class jrystal.pseudopotential.dataclass.NormConservingPseudopotential(num_atom: int, positions: Float[Array, 'atom 3'], charges: Int[Array, 'atom'], atomic_symbols: List[str], valence_charges: List[int], r_grid: List[Float[Array, 'num_r']], r_ab: List[Float[Array, 'num_r']], r_cutoff: List[float], l_max: int, l_max_rho: int, local_potential_grid: List[Float[Array, 'num_r']], local_potential_charge: List[int], num_beta: List[int], nonlocal_beta_grid: List[Float[Array, 'num_beta num_r']], nonlocal_beta_cutoff_radius: List[List[float]], nonlocal_d_matrix: List[Float[Array, 'num_beta num_beta']], nonlocal_angular_momentum: List[List[int]], nonlocal_valence_configuration: List[List[dict]])

Norm Conserving Pseudopotential Container.

num_atom

Number of atoms.

Type:

int

positions

Atom positions.

Type:

np.ndarray

charges

Atom charges.

Type:

np.ndarray

atomic_symbols

Atomic symbols.

Type:

List[str]

valence_charges

Valence charges.

Type:

List[int]

r_grid

r grid.

Type:

List[np.ndarray]

r_cutoff

r cutoff.

Type:

List[float]

local_potential_grid

Local potential grid.

Type:

List[np.ndarray]

local_potential_charge

Local potential charge.

Type:

List[int]

num_beta

Number of beta functions.

Type:

List[int]

nonlocal_beta_grid

Nonlocal beta grid.

Type:

List[np.ndarray]

nonlocal_beta_cutoff_radius

Nonlocal beta cutoff radius.

Type:

List[List[float]]

nonlocal_d_matrix

Nonlocal d matrix.

Type:

List[np.ndarray]

nonlocal_angular_momentum

Nonlocal angular momentum.

Type:

List[List[int]]

nonlocal_valence_configuration

Nonlocal valence configuration.

Type:

List[List[dict]]

Warning

Unlike the original code in Quantum Espresso where the beta functions are multiplied by r. In our implementation, the beta functions are the original beta functions (dual basis for pseudo wave function) as defined in the literature.

class jrystal.pseudopotential.dataclass.Pseudopotential(num_atom: int, positions: Float[Array, 'atom 3'], charges: Int[Array, 'atom'], atomic_symbols: List[str], valence_charges: List[int])

Pseudopotential container format.

class jrystal.pseudopotential.dataclass.UltrasoftPseudopotential(num_atom: int, positions: Float[Array, 'atom 3'], charges: Int[Array, 'atom'], atomic_symbols: List[str], valence_charges: List[int], r_grid: List[Float[Array, 'num_r']], r_ab: List[Float[Array, 'num_r']], r_cutoff: List[float], l_max: int, l_max_rho: int, local_potential_grid: List[Float[Array, 'num_r']], local_potential_charge: List[int], num_beta: List[int], nonlocal_beta_grid: List[Float[Array, 'num_beta num_r']], nonlocal_beta_cutoff_radius: List[List[float]], nonlocal_d_matrix: List[Float[Array, 'num_beta num_beta']], nonlocal_angular_momentum: List[List[int]], nonlocal_valence_configuration: List[List[dict]], nonlocal_augmentation_q_matrix: List[ndarray], nonlocal_augmentation_qij: List[ndarray], nonlocal_augmentation_q_with_l: List[bool])

Ultrasoft Pseudopotential Container.

num_atom

Number of atoms.

Type:

int

positions

Atom positions.

Type:

np.ndarray

charges

Atom charges.

Type:

np.ndarray

atomic_symbols

Atomic symbols.

Type:

List[str]

valence_charges

Valence charges.

Type:

List[int]

r_grid

r grid.

Type:

List[np.ndarray]

r_cutoff

r cutoff.

Type:

List[float]

local_potential_grid

Local potential grid.

Type:

List[np.ndarray]

local_potential_charge

Local potential charge.

Type:

List[int]

num_beta

Number of beta functions.

Type:

List[int]

nonlocal_beta_grid

Nonlocal beta grid.

Type:

List[np.ndarray]

nonlocal_beta_cutoff_radius

Nonlocal beta cutoff radius.

Type:

List[List[float]]

nonlocal_d_matrix

Nonlocal d matrix.

Type:

List[np.ndarray]

nonlocal_angular_momentum

Nonlocal angular momentum.

Type:

List[List[int]]

nonlocal_valence_configuration

Nonlocal valence configuration.

Type:

List[List[dict]]

nonlocal_q_matrix

Nonlocal q matrix.

Type:

List[np.ndarray]

nonlocal_augmentation_qij

Nonlocal augmentation charge.

Type:

List[np.ndarray]

Warning

the shape of nonlocal_augmentation_qij depends on the value of

`q_with_l` in the UPF file.

If `q_with_l` is .True., `nonlocal_augmentation_qij` is an array of

shape

Type:

num_q, num_q, l_max

functions and `l_max` is the maximum angular momentum.

If `q_with_l` is .False., the `nonlocal_augmentation_qij` is an array of

shape

Type:

num_q, num_q, 1

functions.