ueg_sys module¶

System properties.

class ueg_sys.System(rs, ne, ecut, zeta)¶

System Properties - Everything is measured in Hartree atomic units.

rs¶

float

Wigner-Seitz radius.

ne¶

int

Number of electrons.

ecut¶

float

Plane wave cutoff.

zeta¶

int

Spin polarisation = 1 for fully polarised case, 0 for unpolarised.

L¶

float

Box length.

kfac¶

float

kspace grid spacing.

kf¶

float

Fermi wavevector.

ef¶

float

Fermi energy

spval¶

list

containing single particle eigenvalues, sorted in increasing value of kinetic energy.

kval¶

list

Plane wave basis vectors, sorted in increasing value of kinetic energy.

deg_e¶

list of lists

Compressed list of spval containing unique eigenvalues and their degeneracy.

M¶

int

Number of plane waves in our basis.

compress_spval(spval)¶

Compress the single particle eigenvalues so that we only consider unique: values which vastly speeds up the k-space summations required.

Parameters:	spval (list) – list containing single particle eigenvalues
Returns:	def_e – Compressed single-particle eigenvalues.
Return type:	list of lists

sp_energies(kfac, ecut)¶

Calculate the allowed kvectors and resulting single particle eigenvalues: which can fit in the sphere in kspace determined by ecut.

Parameters:

Returns: