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Fix: Document of RT-TDDFT, especially td_lcut
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docs/advanced/input_files/input-main.md

Lines changed: 18 additions & 8 deletions
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@@ -2488,7 +2488,7 @@ These variables are relevant to electric field and dipole correction
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- True:A dipole correction is also added to the bare ionic potential.
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- False: A dipole correction is not added to the bare ionic potential.
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> 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.
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> 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.
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- **Default**: False
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@@ -3537,19 +3537,29 @@ These variables are used to control berry phase and wannier90 interface paramete
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- **Type**: Real
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- **Description**:
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cut1 of interval in length gauge\
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E = E0 , cut1<x<cut2\
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E = -E0/(cut1+1-cut2) , x<cut1 or cut2<x<1
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`td_lcut1` is the lower bound of the interval in the length gauge RT-TDDFT, where $x$ is the fractional coordinate:
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$$
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E(x)=
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\begin{cases}
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E_0, & \mathtt{cut1}\leqslant x \leqslant \mathtt{cut2} \\
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-E_0\left(\dfrac{1}{\mathtt{cut1}+1-\mathtt{cut2}}-1\right), & \text{$0<x<\mathtt{cut1}$ or $\mathtt{cut2}<x<1$}
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\end{cases}
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$$
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- **Default**: 0.05
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### td_lcut2
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- **Type**: Real
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- **Description**:
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cut2 of interval in length gauge\
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E = E0 , cut1<x<cut2\
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E = -E0/(cut1+1-cut2) , x<cut1 or cut2<x<1
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- **Default**: 0.05
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`td_lcut2` is the upper bound of the interval in the length gauge RT-TDDFT, where $x$ is the fractional coordinate:
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$$
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E(x)=
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\begin{cases}
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E_0, & \mathtt{cut1}\leqslant x \leqslant \mathtt{cut2} \\
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-E_0\left(\dfrac{1}{\mathtt{cut1}+1-\mathtt{cut2}}-1\right), & \text{$0<x<\mathtt{cut1}$ or $\mathtt{cut2}<x<1$}
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\end{cases}
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$$
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- **Default**: 0.95
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### td_gauss_freq
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