soc

edrixs.soc.atom_hsoc(case, soc)

Return atomic spin-orbit coupling matrix \(\vec{l}\cdot\vec{s}\) in complex spherical harmonics basis.

Parameters:

case: str

String label indicating atomic shell,

• ‘p’: for \(p\) -shell.

• ‘t2g’: for \(t_{2g}\) -shell.

• ‘d’: for \(d\) -shell.

• ‘f’: for \(f\) -shell.

soc: float

The strength of spin-orbit coupling.

Returns:

hsoc: 2d complex array

The spin-orbit coupling matrix.