tbplas.PCInterHopping

class tbplas.PCInterHopping(pc_bra: PrimitiveCell, pc_ket: PrimitiveCell)

Class for holding hopping terms between different primitive cells in hetero-structure.

_pc_bra

the ‘bra’ primitive cell from which the hopping terms exist

Type:

‘PrimitiveCell’ instance

_pc_ket

the ‘ket’ primitive cell from which the hopping terms exist

Type:

‘PrimitiveCell’ instance

Notes

We assume hopping terms to be from (0, 0, 0) cell of pc_bra to any cell of pc_ket. The counterparts can be restored via the conjugate relation:

<pc_bra, R0, i|H|pc_ket, Rn, j> = <pc_ket, R0, j|H|pc_bra, -Rn, i>*

__init__(pc_bra: PrimitiveCell, pc_ket: PrimitiveCell) → None

Parameters:

• pc_bra – ‘bra’ primitive cell from which the hopping terms exist

• pc_ket – ‘ket’ primitive cell from which the hopping terms exist

Methods

__init__(pc_bra, pc_ket)
add_hopping(rn, orb_i, orb_j, energy)	Add a new hopping term or update existing term.
add_subscriber(sub)	Add a subscriber :param sub: the new subscriber :return: None
check_editable()	Check if the object is unlocked for modification.
count_pairs()	Count how many times each orbital pair emerges.
get_hopping(rn, orb_i, orb_j)	Get an existing hopping term. :param rn: (r_a, r_b, r_c), cell index :param orb_i: orbital index or bra :param orb_j: orbital index of ket :return: (energy, status) where energy is the hopping energy and status is whether the term has been found.
lock()	Lock the object.
purge()	Remove empty cell indices.
remove_hopping(rn, orb_i, orb_j)	Remove an existing hopping term.
remove_orbitals(indices)	Remove the hopping terms corresponding to a list of orbitals and update remaining hopping terms.
remove_rn(rn)	Remove all the hopping terms of given cell index.
to_array([use_int64])	Convert hopping terms to array of 'hop_ind' and 'hop_eng', for constructing attributes of 'PrimitiveCell' or 'Sample'. :param use_int64: whether to use 64-bit integer for hop_ind, should be enabled for 'SuperCell' and 'SCInterHopping' classes :return: (hop_ind, hop_eng) hop_ind: (num_hop, 5) int32/int64 array, hopping indices hop_eng: (num_hop,) complex128 array, hopping energies.
to_list()	Flatten all hopping terms into a list.
unlock()	Unlock the object.
update()	Call subscribers to update their data.

Attributes

hoppings	Interface for the '_hoppings' attribute.
num_hop	Count the number of hopping terms.
pc_bra	Interface for the '_pc_bra' attribute.
pc_ket	Interface for the '_pc_ket' attribute.

__hash__() → int

Return hash(self).

__init__(pc_bra: PrimitiveCell, pc_ket: PrimitiveCell) → None

Parameters:

• pc_bra – ‘bra’ primitive cell from which the hopping terms exist

• pc_ket – ‘ket’ primitive cell from which the hopping terms exist

add_hopping(rn: Tuple[int, int] | Tuple[int, int, int], orb_i: int, orb_j: int, energy: complex) → None

Add a new hopping term or update existing term. :param rn: (r_a, r_b, r_c), cell index :param orb_i: orbital index or bra :param orb_j: orbital index of ket :param energy: hopping energy :return: None

add_subscriber(sub: Any) → None

Add a subscriber :param sub: the new subscriber :return: None

check_editable() → None

Check if the object is unlocked for modification. :return: None

count_pairs() → Dict[Tuple[int, int], int]

Count how many times each orbital pair emerges. :return: numbers of emergence of orbital pairs

get_hopping(rn: Tuple[int, int] | Tuple[int, int, int], orb_i: int, orb_j: int) → Tuple[complex, bool]

Get an existing hopping term. :param rn: (r_a, r_b, r_c), cell index :param orb_i: orbital index or bra :param orb_j: orbital index of ket :return: (energy, status)

where energy is the hopping energy and status is whether the term has been found

lock() → None

Lock the object. Modifications are not allowed then unless the ‘unlock’ method is called. :return: None

purge() → None

Remove empty cell indices. :return: None

remove_hopping(rn: Tuple[int, int] | Tuple[int, int, int], orb_i: int, orb_j: int) → bool

Remove an existing hopping term. :param rn: (r_a, r_b, r_c), cell index :param orb_i: orbital index or bra :param orb_j: orbital index of ket :return: where the hopping term is removed, False if not found

remove_orbitals(indices: Iterable[int] | ndarray) → None

Remove the hopping terms corresponding to a list of orbitals and update remaining hopping terms. :param indices: indices of orbitals to remove :return: None

remove_rn(rn: Tuple[int, int] | Tuple[int, int, int]) → bool

Remove all the hopping terms of given cell index. :param rn: (r_a, r_b, r_c), cell index :return: where the hopping terms are removed, False if not found

to_array(use_int64: bool = False) → Tuple[ndarray, ndarray]

Convert hopping terms to array of ‘hop_ind’ and ‘hop_eng’, for constructing attributes of ‘PrimitiveCell’ or ‘Sample’. :param use_int64: whether to use 64-bit integer for hop_ind, should be

enabled for ‘SuperCell’ and ‘SCInterHopping’ classes

Returns:

(hop_ind, hop_eng) hop_ind: (num_hop, 5) int32/int64 array, hopping indices hop_eng: (num_hop,) complex128 array, hopping energies

to_list() → List[Tuple[int, int, int, int, int, complex]]

Flatten all hopping terms into a list. :return: list of hopping terms (rb, rb, rc, orb_i, orb_j, energy)

unlock() → None

Unlock the object. Modifications are allowed then. :return: None

update() → None

Call subscribers to update their data. :return: None

__weakref__

list of weak references to the object

property hoppings: Dict[Tuple[int, int, int], Dict[Tuple[int, int], complex]]

Interface for the ‘_hoppings’ attribute.

property num_hop: int

Count the number of hopping terms. :return: number of hopping terms

property pc_bra: PrimitiveCell

Interface for the ‘_pc_bra’ attribute.

property pc_ket: PrimitiveCell

Interface for the ‘_pc_ket’ attribute.