Contains important attributes from a VASP pseudopotential files. POTCAR
"settings" can be read from the pymatgen POTCAR object
If you use pymatgen, you can think of this as correlating with
the PotcarSingle object.
Note: for the following attributes, 'index' refers to an energy
quantum number epsilon and angular momentum quantum number l,
which define one set consisting of a projector function, all electron
partial waves, and pseudo partial waves.
Attributes:
rmax (np.float64): Maximum radius of the projection operators
grid (np.array): radial grid on which partial waves are defined
aepotential (np.array): All electron potential defined radially on grid
aecorecharge (np.array): All electron core charge defined radially
on grid (i.e. charge due to core, and not valence, electrons)
kinetic (np.array): Core kinetic energy density, defined raidally on grid
pspotential (np.array): pseudopotential defined on grid
pscorecharge (np.array): pseudo core charge defined on grid
ls (list): l quantum number for each index
pswaves (list of np.array): pseudo partial waves for each index
aewaves (list of np.array): all electron partial waves for each index
projgrid (np.array): radial grid on which projector functions are defined
recipprojs (list of np.array): reciprocal space projection operators
for each index
realprojs (list of np.array): real space projection operators
for each index