pymatgen.electronic_structure.core module

class Orbital[source]

Bases: enum.Enum

Enum type for specific orbitals. The indices are basically the order in which the orbitals are reported in VASP and has no special meaning.

dx2 = 8
dxy = 4
dxz = 7
dyz = 5
dz2 = 6
f0 = 12
f1 = 13
f2 = 14
f3 = 15
f_1 = 11
f_2 = 10
f_3 = 9
orbital_type

Returns OrbitalType of an orbital.

px = 3
py = 1
pz = 2
s = 0
class OrbitalType[source]

Bases: enum.Enum

Enum type for orbital type. Indices are basically the azimutal quantum number, l.

d = 2
f = 3
p = 1
s = 0
class Spin[source]

Bases: enum.Enum

Enum type for Spin. Only up and down. Usage: Spin.up, Spin.down.

down = -1
up = 1