sisl.physics.electron._electron_State

class sisl.physics.electron._electron_State

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 $⟨\psi |\mathbf{S}|\psi ⟩$
spin_moment([projection])	Calculate spin moment from the states
wavefunction(grid[, spinor, eta])	Expand the coefficients as the wavefunction on grid as-is

Sk(format=None)

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='diagonal')

Return a vector with the norm of each state $⟨\psi |\mathbf{S}|\psi ⟩$

$\mathbf{S}$ is the overlap matrix (or basis), for orthogonal basis $\mathbf{S}\equiv \mathbf{I}$.

Parameters:

projection (Literal['matrix', 'ij', 'diagonal', 'diag', 'ii', 'trace', 'sum', 'hadamard', 'basis', 'hadamard:atoms', 'atoms']) – 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:

the squared norm for each state

Return type:

numpy.ndarray

Parameters:

projection (Literal['matrix', 'ij', 'diagonal', 'diag', 'ii', 'trace', 'sum', 'hadamard', 'basis', 'hadamard:atoms', 'atoms'])

spin_moment(projection='diagonal')

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:

projection – whether the moments are orbitally resolved or not

wavefunction(grid, spinor=0, eta=None)

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.