spin_squared¶
-
sisl.physics.electron.
spin_squared
(state_alpha, state_beta, S=None)[source]¶ Calculate the spin squared expectation value between two spin states
This calculation only makes sense for spin-polarized calculations.
The expectation value is calculated using the following formula:
\[\begin{split}S^2_{\alpha,i} &= \sum_j |\langle \psi_j^\beta | \mathbf S | \psi_i^\alpha \rangle|^2 \\ S^2_{\beta,j} &= \sum_i |\langle \psi_i^\alpha | \mathbf S | \psi_j^\beta \rangle|^2\end{split}\]where \(\alpha\) and \(\beta\) are different spin-components.
The arrays \(S^2_\alpha\) and \(S^2_\beta\) are returned.
- Parameters
state_alpha (array_like) – vectors describing the electronic states of spin-channel \(\alpha\), 2nd dimension contains the states
state_beta (array_like) – vectors describing the electronic states of spin-channel \(\beta\), 2nd dimension contains the states
S (array_like, optional) – overlap matrix used in the \(\langle\psi|\mathbf S|\psi\rangle\) calculation. If None the identity matrix is assumed. The overlap matrix should correspond to the system and \(k\) point the eigenvectors have been evaluated at.
Notes
state_alpha and state_beta need not have the same number of states.
- Returns
list of spin squared expectation value per state for spin state \(\alpha\) and \(\beta\)
- Return type
oplist