nanotools.orb module

Created on 2020-05-12

@author: Vincent Michaud-Rioux

class nanotools.orb.AoOrb(path: str, varname: str, ecut=36.75, index=0, rgrid=NOTHING, rwght=NOTHING, rvals=NOTHING, qgrid=NOTHING, qwght=NOTHING, qvals=NOTHING, l: int = None, n: int = -1, zeta=-1, energy=None, coulombU=None, exchangeJ=None, population=None)

Bases: Orb

class nanotools.orb.KbOrb(path: str, varname: str, ecut=36.75, index=0, rgrid=NOTHING, rwght=NOTHING, rvals=NOTHING, qgrid=NOTHING, qwght=NOTHING, qvals=NOTHING, l: int = None, n: int = -1, j: int = None, energy=None, kbcos=None, kbnrg=None)

Bases: Orb

class nanotools.orb.Orb(path: str, varname: str, ecut=36.75, index=0, rgrid=NOTHING, rwght=NOTHING, rvals=NOTHING, qgrid=NOTHING, qwght=NOTHING, qvals=NOTHING, l: int = None, n: int = -1)

Bases: RadFunc

class nanotools.orb.RadFunc(path: str, varname: str, ecut=36.75, index=0, rgrid=NOTHING, rwght=NOTHING, rvals=NOTHING, qgrid=NOTHING, qwght=NOTHING, qvals=NOTHING)

Bases: Base

radFunc class.

Attributes:

nanotools.orb.radialFT(r, fr, dr, q, l=0)

Description Computes the radial Fourier transform.

Parameters:

• r (1D array) – Radial grid.

• fr (1D array) – Radial values.

• dr (1D array) – Radial integration weights.

• q (1D array) – Fourier grid.

• l (1D array) – Principal angular momentum.

Returns:

Radial Fourier transform.

Return type:

fq (1D array)