mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-27 13:45:19 -04:00
RTBSE : Change of input structure
More than one FT is carried out in the code, so the global FT parameters were moved to the &RTBSE section in the input. Also, allowed for more than one element of polarizability to be printed out.
This commit is contained in:
parent
b7def88a23
commit
32401ac82c
4 changed files with 202 additions and 102 deletions
|
|
@ -183,6 +183,16 @@ continue running the calculation in the same directory for longer time without r
|
|||
calculated time steps. Note that total length of the propagation time controls the energy/frequency
|
||||
precision, while timestep size controls the energy/frequency range.
|
||||
|
||||
For applied field pulse not centered at zero in time, one can use
|
||||
[FT_START_TIME](#CP2K_INPUT.FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.RTBSE.FT_START_TIME) to set the
|
||||
center of Fourier transforms to a provided time $t_0$. Furthermore, the damping $\gamma$ in the
|
||||
Fourier transform is controlled by
|
||||
[FT_DAMPING](#CP2K_INPUT.FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.RTBSE.FT_DAMPING) parameter.
|
||||
Explicilty, in such case, the Fourier transform of function $f(t)$ is
|
||||
|
||||
$$ f(\omega) = \int dt e^{i (\omega + i \gamma) t } f(t + t_0)
|
||||
$$
|
||||
|
||||
### Example Input
|
||||
|
||||
A typical input file which runs the RTBSE propagation will have the
|
||||
|
|
@ -206,8 +216,6 @@ one
|
|||
&END MOMENTS
|
||||
&MOMENTS_FT
|
||||
FILENAME MOMENTS-FT
|
||||
DAMPING 0.1 ! Exponential damping
|
||||
START_TIME ! Fourier transform offset
|
||||
&END MOMENTS_FT
|
||||
&FIELD
|
||||
FILENAME FIELD
|
||||
|
|
@ -215,6 +223,7 @@ one
|
|||
&POLARIZABILITY
|
||||
FILENAME POLARIZABILITY
|
||||
ELEMENT 1 1
|
||||
ELEMENT 2 2 ! print two different elements of tensor
|
||||
&END POLARIZABILITY
|
||||
&END PRINT
|
||||
&END REAL_TIME_PROPAGATION
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue