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

R

maximum radius (in Ang)

Type

float

q0

initial electronic charge

Type

float

tag

user defined tag

Type

str

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.

Attributes

R
__doc__
__hash__
__module__
__slots__
q0
tag

Methods

__delattr__	Implement delattr(self, name).
__dir__	Default dir() implementation.
__eq__(other)	Return self==value.
__format__	Default object formatter.
__ge__	Return self>=value.
__getattribute__	Return getattr(self, name).
__getstate__()	Return the state of this object
__gt__	Return self>value.
__init__(R[, q0, tag])	Initialize orbital object
__init_subclass__	This method is called when a class is subclassed.
__le__	Return self<=value.
__lt__	Return self<value.
__ne__	Return self!=value.
__new__	Create and return a new object.
__plot__([harmonics, axes])	Plot the orbital radial/spherical harmonics
__reduce__	Helper for pickle.
__reduce_ex__	Helper for pickle.
__repr__()	Return repr(self).
__setattr__	Implement setattr(self, name, value).
__setstate__(d)	Re-create the state of this object
__sizeof__	Size of object in memory, in bytes.
__str__()	A string representation of the object
__subclasshook__	Abstract classes can override this to customize issubclass().
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, Z])	Create a Grid with only this orbital wavefunction on it
toSphere([center])	Return a sphere with radius equal to the orbital size

R

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

q0

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)

tag

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

• Z (int, optional) – atomic number associated with the grid

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