Chain

elphmod.models.chain.coupling(q1=0, q2=0, q3=0, k1=0, k2=0, k3=0, **ignore)

Calculate el.-ph. coupling as in Eq. (64) of PRX 13, 041009 (2023).

elphmod.models.chain.create(prefix=None, rydberg=False, divide_mass=True)

Create tight-binding, mass-spring, and coupling data files for chain.

Parameters:

prefixstr, optional

Common prefix or seedname of data files. If absent, no data is written.

rydbergbool, default False

Store tight-binding model in Ry rather than eV?

divide_massbool, default True

Divide force constants and electron-phonon coupling by atomic masses and their square root, respectively?

Returns:

object

Tight-binding model.

object

Mass-spring model.

object

Localized electron-phonon coupling.

elphmod.models.chain.dynamical_matrix(q1=0, q2=0, q3=0)

Calculate phonons as in Eq. (63) of PRX 13, 041009 (2023).

elphmod.models.chain.hamiltonian(k1=0, k2=0, k3=0)

Calculate electrons as in Eq. (62) of PRX 13, 041009 (2023).