tbplas.SOC
- class tbplas.SOC
Class for evaluating spin-orbital coupling terms.
- _orbital_labels
labels of atomic orbitals
- Type:
Set[str]
- _spin_labels
directions of spins
- Type:
Set[str]
- _orbital_basis
collection of atomic orbitals s, px, py, pz. etc
- Type:
Dict[str, AtomicOrbital]
- __init__() None
Methods
__init__()eval([label_i, spin_i, label_j, spin_j])Evaluate the matrix element <i,s_i|l*s|j,s_j>.
print_soc_table([spin_i, spin_j])Print SOC terms between orbital basis functions, for generating the coefficients in 'SOCTable' class.
- __init__() None
- eval(label_i: str = 's', spin_i: str = 'up', label_j: str = 's', spin_j: str = 'down') complex
Evaluate the matrix element <i,s_i|l*s|j,s_j>. :param label_i: orbital label of bra :param spin_i: spin direction of bra :param label_j: orbital label of ket :param spin_j: spin direction of ket :return: matrix element in hbar**2
- print_soc_table(spin_i: str = 'up', spin_j: str = 'up') None
Print SOC terms between orbital basis functions, for generating the coefficients in ‘SOCTable’ class. :param spin_i: spin direction of bra :param spin_j: spin direction kf ket :return: None
- __weakref__
list of weak references to the object