radtools.PDOSQE#

class radtools.PDOSQE(energy, pdos, projectors_group: str, projectors=None, ldos=None, spin_pol=False)[source]#

PDOS wrapper for Quantum Espresso pdos.

Supports the order of projectors of projwfc.x (s,p,d,f) and the case of projection in the spin-orbit calculations. In the custom cases it is necessary to specify projectors manually. If projectors_group has the form "l" or "l_j", where l is "s", "p", "d", "f" and j is the total angular momentum, the projectors are assigned automatically, otherwise it is necessary to provide \(n\) projectors manually. The names of projectors are directly used in the plots. If projectors_group is one of "s", "p", "d", "f", then the projectors are:

s : \(s\)
p : \(p_z\), \(p_y\), \(p_x\)
d : \(d_{z^2}\), \(d_{zx}\), \(d_{zy}\), \(d_{x^2 - y^2}\), \(d_{xy}\)
f : \(f_{z^3}\), \(f_{yz^2}\), \(f_{xz^2}\), \(f_{z(x^2 - y^2)}\), \(f_{xyz}\), \(f_{y(3x^2 - y^2)}\), \(f_{x(x^2 - 3y^2)}\)

If projectors_group has the form "l_j", then the projectors are \((1, ..., 2j+1)\)

Methods:

`dump_txt`(output_name)	Save PDOS as .txt file.
`normalize`([zeros_to_none])	Normalize values of PDOS to 1 for each k and energy point.
`normalized`([zeros_to_none])	Return new instance with normalized PDOS.
`squeeze`()	Squeeze k-resolved PDOS.
`squeezed`()	Return new instance with squeezed PDOS.

Properties:

`k_resolved`	Check if pdos is k-resolved based on shape of `pdos`.
`kpoints`	Return k-points.
`ldos`	Local density of states.
`n_e`	Return number of energy points.
`n_k`	Return number of k-points.
`pdos`	Partial density of states.