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.
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Stepan Marek 2025-03-05 22:48:23 +01:00 committed by GitHub
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4 changed files with 202 additions and 102 deletions

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@ -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