sisl.physics.electron._electron_State
- class sisl.physics.electron._electron_State[source]
Bases:
object
Methods
Sk
([format])Retrieve the overlap matrix corresponding to the originating parent structure.
norm2
([projection])Return a vector with the norm of each state \(\langle\psi|\mathbf S|\psi\rangle\)
spin_moment
([project])Calculate spin moment from the states
wavefunction
(grid[, spinor, eta])Expand the coefficients as the wavefunction on grid as-is
- Sk(format=None)[source]
Retrieve the overlap matrix corresponding to the originating parent structure.
When
self.parent
is a Hamiltonian this will return \(\mathbf S(\mathbf k)\) for the \(\mathbf k\)-point these eigenstates originate from.- Parameters:
format (
str
, optional) – the returned format of the overlap matrix. This only takes effect for non-orthogonal parents.
- norm2(projection: Literal['sum', 'orbitals', 'basis', 'atoms'] = 'sum')[source]
Return a vector with the norm of each state \(\langle\psi|\mathbf S|\psi\rangle\)
\(\mathbf S\) is the overlap matrix (or basis), for orthogonal basis \(\mathbf S \equiv \mathbf I\).
- Parameters:
projection – whether to compute the norm per state as a single number or as orbital-/atom-resolved quantity
See also
inner
used method for calculating the squared norm.
- Returns:
numpy.ndarray
– the squared norm for each state
- spin_moment(project=False)[source]
Calculate spin moment from the states
This routine calls
spin_moment
with appropriate arguments and returns the spin moment for the states.See
spin_moment
for details.- Parameters:
project (
bool
, optional) – whether the moments are orbitally resolved or not
- wavefunction(grid, spinor=0, eta=None)[source]
Expand the coefficients as the wavefunction on grid as-is
See
wavefunction
for argument details, the arguments not present in this method are automatically passed from this object.