nanotools.aobasis module

Created on 2020-05-11

@author: Vincent Michaud-Rioux

class nanotools.aobasis.NaoBasis(path: str, varname: str, symbol: str | None = None, numorb: int = None, orb: AoOrb = None)

Bases: Base

naoBasis class.

orb

Atomic orbitals.

Type:

AoOrb

path

Pseudopotential path.

Type:

str

symbol

Element symbol.

Type:

str

varname

Variable name in the H5/MAT-file.

Type:

str

class nanotools.aobasis.VnlBasis(path: str, varname: str, symbol: str | None = None, numorb: int = None, orb=None)

Bases: Base

vnlBasis class.

symbol

Element symbol.

Type:

str

path

Pseudopotential path.

Type:

str

orb

Atomic orbitals.

Type:

KbOrb