grogupy.physics.PairList

class grogupy.physics.PairList(pairs: None | list[Pair] | ndarray[Any, dtype[_ScalarType_co]] | PairList = None)

List of Pairs.

It supports easier attribute access across the Pairs in the list.

__init__(pairs: None | list[Pair] | ndarray[Any, dtype[_ScalarType_co]] | PairList = None)

Methods

__init__([pairs])
append(item)	Appends to the pair list.
toarray()	Returns a numpy array from the underlying data.
tolist()	Returns a list from the underlying data.

Attributes

D	The DM vector in eV.
D_J	The DM vector, but in J.
D_mRy	The DM vector, but in mRy.
D_meV	The DM vector, but in meV.
J	The exchange tensor, in eV.
J_J	The exchange tensor, but in J.
J_S	The symmetric part of the exchange tensor, in eV.
J_S_J	The symmetric part of the exchange tensor, but in J.
J_S_mRy	The symmetric part of the exchange tensor, but in mRy.
J_S_meV	The symmetric part of the exchange tensor, but in meV.
J_iso	The isotropic exchange, in eV.
J_iso_J	The isotropic exchange, but in J.
J_iso_mRy	The isotropic exchange, but in mRy.
J_iso_meV	The isotropic exchange, but in meV.
J_mRy	The exchange tensor, but in mRy.
J_meV	The exchange tensor, but in meV.
M1	The first magnetic entity.
M2	The second magnetic entity.
SBI1	Spin box indices of the first magnetic entity.
SBI2	Spin box indices of the second magnetic entity.
SBS1	Spin box size of the first magnetic entity.
SBS2	Spin box size of the second magnetic entity.
dh_ds_id	The ID of the Hamiltonian and the Density Matrix.
distance	Distance of the magnetic entities.
energies_J	The energies, but in J.
energies_mRy	The energies, but in mRy.
energies_meV	The energies, but in meV.
supercell_shift_xyz	Supercell shift in Angstrom.
tags	Tags of the magnetic entities.
xyz	Coordinates of the magnetic entities.
xyz_center	Center coordinates of the magnetic entities.