OutputMatrixElements

OutputMatrixElements

Section Output
Type block
Default none

Specifies what matrix elements to print. Enabled only if Output block includes matrix_elements. The output files go into the static directory, except when running a time-dependent simulation, when the directory td.XXXXXXX is used.

Example:

%OutputMatrixElements
  momentum
  ks_multipoles
%

It is possible to specify only compute the matrix elements for some of the states using the variables OutptMEStart and OutputMEEnd.

Options:

• momentum:
  Momentum. Filename: ks_me_momentum.
  
• ang_momentum:
  Dimensionless angular momentum $\vec{r} \times \vec{k}$. Filename: ks_me_angular_momentum.
  
• one_body:
  $\left< i \left| \hat{T} + V_{ext} \right| j \right>$. Not available with states parallelization.
  
• two_body:
  $\left< ij \left| \frac{1}{\left|\vec{r}_1-\vec{r}_2\right|} \right| kl \right>$. Not available with states parallelization. Not available with states parallelization. For periodic system, this is not available for k-point parallelization neither.
  
• two_body_exc_k:
  $\left< n1-k1, n2-k2 \left| \frac{1}{\left|\vec{r}_1-\vec{r}_2\right|} \right| n2-k1 n1-k2 \right>$. Not available with states parallelization. For periodic system, this is not available for k-point parallelization neither.
  
• ks_multipoles:
  See OutputMEMultipoles. Not available with states parallelization.
  
• dipole:
  Prints the dipole matrix elements. Not available with states parallelization. For periodic systems, the intraband terms (dipole matrix elements between degenerated states) are set to zero, and only the absolute value of the dipole matrix element is printed. Not yet supported for spinors.