ResponseMethod
ResponseMethod
Section Linear Response
Type integer
Default sternheimer
Some response properties can be calculated either via
Sternheimer linear response or by using finite
differences. You can use this variable to select how you want
them to be calculated, it applies to em_resp and vib_modes
calculation modes. By default, the Sternheimer linear-response
technique is used.
Options:
- sternheimer:
The linear response is obtained by solving a self-consistent
Sternheimer equation for the variation of the orbitals. This
is the recommended method.
- finite_differences:
Properties are calculated as a finite-differences derivative of
the energy obtained by several ground-state calculations. This
method, slow and limited only to static response, is kept
mainly because it is simple and useful for testing purposes.