sisl.SphericalOrbital
- class sisl.SphericalOrbital(l: int, rf_or_func: tuple[Buffer | _SupportsArray[dtype[Any]] | _NestedSequence[_SupportsArray[dtype[Any]]] | bool | int | float | complex | str | bytes | _NestedSequence[bool | int | float | complex | str | bytes], Buffer | _SupportsArray[dtype[Any]] | _NestedSequence[_SupportsArray[dtype[Any]]] | bool | int | float | complex | str | bytes | _NestedSequence[bool | int | float | complex | str | bytes]] | Callable[[Buffer | _SupportsArray[dtype[Any]] | _NestedSequence[_SupportsArray[dtype[Any]]] | bool | int | float | complex | str | bytes | _NestedSequence[bool | int | float | complex | str | bytes]], ndarray[Any, dtype[_ScalarType_co]]] | None = None, q0: float = 0.0, tag: str = '', **kwargs)
Bases:
Orbital
An arbitrary orbital class which only contains the harmonical part of the wavefunction where \(\phi(\mathbf r)=f(|\mathbf r|)Y_l^m(\theta,\varphi)\)
Note that in this case the used spherical harmonics is:
\[Y^m_l(\theta,\varphi) = (-1)^m\sqrt{\frac{2l+1}{4\pi} \frac{(l-m)!}{(l+m)!}} e^{i m \theta} P^m_l(\cos(\varphi))\]The resulting orbital is
\[\phi_{lmn}(\mathbf r) = f(|\mathbf r|) Y^m_l(\theta, \varphi)\]where typically \(f(|\mathbf r|)\equiv\phi_{ln}(|\mathbf r|)\). The above equation clarifies that this class is only intended for each \(l\), and that subsequent \(m\) orders may be extracted by altering the spherical harmonic. Also, the quantum number \(n\) is not necessary as that value is implicit in the \(\phi_{ln}(|\mathbf r|)\) function.
- Parameters:
l – azimuthal quantum number
rf_or_func – radial components as a tuple/list, or the function which can interpolate to any R See
set_radial
for details.R – See
Orbital
for details.q0 – initial charge
tag – user defined tag
**kwargs – arguments passed directly to
set_radial(rf_or_func, **kwargs)
- f
interpolation function that returns f(r) for a given radius
- Type:
func
Examples
>>> from scipy.interpolate import interp1d >>> orb = SphericalOrbital(1, (np.arange(10.), np.arange(10.))) >>> orb.equal(SphericalOrbital(1, interp1d(np.arange(10.), np.arange(10.), ... fill_value=(0., 0.), kind="cubic", bounds_error=False))) True
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[, m])Calculate \(\phi(\mathbf r)\) at a given point (or more points)
psi_spher
(r, theta, phi[, m, cos_phi])Calculate \(\phi(|\mathbf r|, \theta, \phi)\) at a given point (in spherical coordinates)
radial
(r, *args, **kwargs)Calculate the radial part of spherical orbital \(R(\mathbf r)\)
scale
(scale)Scale the orbital by extending R by
scale
set_radial
(*args, **kwargs)Update the internal radial function used as a \(f(|\mathbf r|)\)
spher
(theta, phi[, m, cos_phi])Calculate the spherical harmonics of this orbital at a given point (in spherical coordinates)
toAtomicOrbital
([m, n, zeta, P, q0])Create a list of
AtomicOrbital
objectstoGrid
([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
Attributes
Maxmimum radius of orbital
\(l\) quantum number
Initial charge
Named tag of orbital
- copy() SphericalOrbital
Create an exact copy of this object
- equal(other, psi: bool = False, radial: bool = False)[source]
Compare two orbitals by comparing their radius, and possibly the radial and psi functions
- psi(r, m: int = 0)[source]
Calculate \(\phi(\mathbf r)\) at a given point (or more points)
The position r is a vector from the origin of this orbital.
- Parameters:
r (
array_like
of(:
,3)
) – vector from the orbital originm – magnetic quantum number, must be in range
-self.l <= m <= self.l
- Returns:
numpy.ndarray
– basis function value at point r
- psi_spher(r, theta, phi, m: int = 0, cos_phi: bool = False)[source]
Calculate \(\phi(|\mathbf r|, \theta, \phi)\) at a given point (in spherical coordinates)
This is equivalent to
psi
however, the input is given in spherical coordinates.- Parameters:
r (
array_like
) – the radius from the orbital origintheta (
array_like
) – azimuthal angle in the \(xy\) plane (from \(x\))phi (
array_like
) – polar angle from \(z\) axism – magnetic quantum number, must be in range
-self.l <= m <= self.l
cos_phi – whether phi is actually \(cos(\phi)\) which will be faster because cos is not necessary to call.
- Returns:
numpy.ndarray
– basis function value at point r
- radial(r, *args, **kwargs) ndarray
Calculate the radial part of spherical orbital \(R(\mathbf r)\)
The position r is a vector from the origin of this orbital.
- Parameters:
r (
array_like
) – radius from the orbital origin*args – arguments passed to the radial function
**args – keyword arguments passed to the radial function
- Returns:
numpy.ndarray
– radial orbital value at point r
- set_radial(*args, **kwargs) None
Update the internal radial function used as a \(f(|\mathbf r|)\)
This can be called in several ways:
- set_radial(r, f)
which uses
scipy.interpolate.UnivariateSpline(r, f, k=3, s=0, ext=1, check_finite=False)
to define the interpolation function (see interp keyword). Here the maximum radius of the orbital is the maximum r value, regardless off(r)
is zero for smaller r.- set_radial(func)
which sets the interpolation function directly. The maximum orbital range is determined automatically to a precision of 0.0001 AA.
- Parameters:
r, f (
numpy.ndarray
) – the radial positions and the radial function values at r.func (
callable
) – a function which enables evaluation of the radial function. The function should accept a single array and return a single array.interp (
callable
, optional) – When two non-keyword arguments are passed this keyword will be used. It is the interpolation function which should return the equivalent of func. By using this one can define a custom interpolation routine. It should accept two arguments,interp(r, f)
and return a callable that returns interpolation values. See examples for different interpolation routines.
Examples
>>> from scipy import interpolate as interp >>> o = SphericalOrbital(1, lambda x:x) >>> r = np.linspace(0, 4, 300) >>> f = np.exp(-r) >>> def i_univariate(r, f): ... return interp.UnivariateSpline(r, f, k=3, s=0, ext=1, check_finite=False) >>> def i_interp1d(r, f): ... return interp.interp1d(r, f, kind="cubic", fill_value=(f[0], 0.), bounds_error=False) >>> def i_spline(r, f): ... from functools import partial ... tck = interp.splrep(r, f, k=3, s=0) ... return partial(interp.splev, tck=tck, der=0, ext=1) >>> R = np.linspace(0, 4, 400) >>> o.set_radial(r, f, interp=i_univariate) >>> f_univariate = o.radial(R) >>> o.set_radial(r, f, interp=i_interp1d) >>> f_interp1d = o.radial(R) >>> o.set_radial(r, f, interp=i_spline) >>> f_spline = o.radial(R) >>> np.allclose(f_univariate, f_interp1d) True >>> np.allclose(f_univariate, f_spline) True
- spher(theta, phi, m: int = 0, cos_phi: bool = False)[source]
Calculate the spherical harmonics of this orbital at a given point (in spherical coordinates)
- Parameters:
theta (
array_like
) – azimuthal angle in the \(xy\) plane (from \(x\))phi (
array_like
) – polar angle from \(z\) axism – magnetic quantum number, must be in range
-self.l <= m <= self.l
cos_phi – whether phi is actually \(cos(\phi)\) which will be faster because cos is not necessary to call.
- Returns:
numpy.ndarray
– spherical harmonics at angles \(\theta\) and \(\phi\) and given quantum number m
- toAtomicOrbital(m=None, n: int | None = None, zeta: int = 1, P: bool = False, q0: float | None = None)[source]
Create a list of
AtomicOrbital
objectsThis defaults to create a list of
AtomicOrbital
objects for every m (for m in -l:l). One may optionally specify the sub-set of m to retrieve.- Parameters:
- Returns:
AtomicOrbital (
for passed `m
an atomic orbital will be returned`)list of AtomicOrbital (
for each :math:`min[-l;l]
an atomic orbital will be returned in the list`)
- toGrid(precision: float = 0.05, c: float = 1.0, R=None, dtype=np.float64, atom=1)
Create a Grid with only this orbital wavefunction on it
- Parameters:
precision (
float
, optional) – used separation in theGrid
between voxels (in Ang)c (
float
orcomplex
, optional) – coefficient for the orbitalR (
float
, optional) – box size of the grid (default to the orbital range)dtype (
numpy.dtype
, optional) – the used separation in theGrid
between voxelsatom (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
– sphere with a radius equal to the radius of this orbital
- property R
Maxmimum radius of orbital
- property l
\(l\) quantum number
- property q0
Initial charge
- property tag
Named tag of orbital