sisl.Orbital

class sisl.Orbital(R, q0=0.0, tag='')

Bases: object

Base class for orbital information.

The orbital class is still in an experimental stage and will probably evolve over some time.

Parameters

• R (float) – maximum radius

• q0 (float, optional) – initial charge

• tag (str, optional) – user defined tag

Examples

>>> orb = Orbital(1)
>>> orb_tag = Orbital(2, tag='range=2')
>>> orb.R == orb_tag.R / 2
True
>>> orbq = Orbital(2, 1)
>>> orbq.q0
1.

Methods

copy()	Create an exact copy of this object
equal(other[, psi, radial])	Compare two orbitals by comparing their radius, and possibly the radial and psi functions
name([tex])	Return a named specification of the orbital (tag)
psi(r, *args, **kwargs)	Calculate \(\phi(\mathbf R)\) for Cartesian coordinates
psi_spher(r, theta, phi, *args, **kwargs)	Calculate \(\phi(|\mathbf R|, \theta, \phi)\) for spherical coordinates
radial(r, *args, **kwargs)	Calculate the radial part of the wavefunction \(f(\mathbf R)\)
scale(scale)	Scale the orbital by extending R by scale
spher(theta, phi, *args, **kwargs)	Calculate the spherical harmonics of this orbital at a given point (in spherical coordinates)
toGrid([precision, c, R, dtype, atom])	Create a Grid with only this orbital wavefunction on it
toSphere([center])	Return a sphere with radius equal to the orbital size
R	Maxmimum radius of orbital
q0	Initial charge
tag	Named tag of orbital

property R

Maxmimum radius of orbital

__init__(R, q0=0.0, tag='')

Initialize orbital object

copy()

Create an exact copy of this object

equal(other, psi=False, radial=False)

Compare two orbitals by comparing their radius, and possibly the radial and psi functions

When comparing two orbital radius they are considered equal with a precision of 1e-4 Ang.

Parameters

• other (Orbital) – comparison orbital

• psi (bool, optional) – also compare that the full psi are the same

• radial (bool, optional) – also compare that the radial parts are the same

name(tex=False)

Return a named specification of the orbital (tag)

psi(r, *args, **kwargs)

Calculate \(\phi(\mathbf R)\) for Cartesian coordinates

psi_spher(r, theta, phi, *args, **kwargs)

Calculate \(\phi(|\mathbf R|, \theta, \phi)\) for spherical coordinates

property q0

Initial charge

radial(r, *args, **kwargs)

Calculate the radial part of the wavefunction \(f(\mathbf R)\)

scale(scale)

Scale the orbital by extending R by scale

spher(theta, phi, *args, **kwargs)

Calculate the spherical harmonics of this orbital at a given point (in spherical coordinates)

property tag

Named tag of orbital

toGrid(precision=0.05, c=1.0, R=None, dtype=<class 'numpy.float64'>, atom=1)

Create a Grid with only this orbital wavefunction on it

Parameters

• precision (float, optional) – used separation in the Grid between voxels (in Ang)

• c (float or complex, optional) – coefficient for the orbital

• R (float, optional) – box size of the grid (default to the orbital range)

• dtype (numpy.dtype, optional) – the used separation in the Grid between voxels

• atom (optional) – atom associated with the grid; either an atom instance or something that Atom(atom) would convert to a proper atom.

toSphere(center=None)

Return a sphere with radius equal to the orbital size

Returns

sphere with a radius equal to the radius of this orbital

Return type

Sphere