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Fix: Document of RT-TDDFT, especially td_lcut (#5917)
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AsTonyshment authored Feb 22, 2025
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Showing 1 changed file with 18 additions and 8 deletions.
26 changes: 18 additions & 8 deletions docs/advanced/input_files/input-main.md
Original file line number Diff line number Diff line change
Expand Up @@ -2490,7 +2490,7 @@ These variables are relevant to electric field and dipole correction
- True:A dipole correction is also added to the bare ionic potential.
- False: A dipole correction is not added to the bare ionic potential.

> Note: If you want no electric field, parameter efield_amp should be zero. Must be used ONLY in a slab geometry for surface alculations, with the discontinuity FALLING IN THE EMPTY SPACE.
> Note: If you do not want any electric field, the parameter `efield_amp` should be set to zero. This should ONLY be used in a slab geometry for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE.
- **Default**: False

Expand Down Expand Up @@ -3539,19 +3539,29 @@ These variables are used to control berry phase and wannier90 interface paramete

- **Type**: Real
- **Description**:
cut1 of interval in length gauge\
E = E0 , cut1<x<cut2\
E = -E0/(cut1+1-cut2) , x<cut1 or cut2<x<1
`td_lcut1` is the lower bound of the interval in the length gauge RT-TDDFT, where $x$ is the fractional coordinate:
$$
E(x)=
\begin{cases}
E_0, & \mathtt{cut1}\leqslant x \leqslant \mathtt{cut2} \\
-E_0\left(\dfrac{1}{\mathtt{cut1}+1-\mathtt{cut2}}-1\right), & \text{$0<x<\mathtt{cut1}$ or $\mathtt{cut2}<x<1$}
\end{cases}
$$
- **Default**: 0.05

### td_lcut2

- **Type**: Real
- **Description**:
cut2 of interval in length gauge\
E = E0 , cut1<x<cut2\
E = -E0/(cut1+1-cut2) , x<cut1 or cut2<x<1
- **Default**: 0.05
`td_lcut2` is the upper bound of the interval in the length gauge RT-TDDFT, where $x$ is the fractional coordinate:
$$
E(x)=
\begin{cases}
E_0, & \mathtt{cut1}\leqslant x \leqslant \mathtt{cut2} \\
-E_0\left(\dfrac{1}{\mathtt{cut1}+1-\mathtt{cut2}}-1\right), & \text{$0<x<\mathtt{cut1}$ or $\mathtt{cut2}<x<1$}
\end{cases}
$$
- **Default**: 0.95

### td_gauss_freq

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