Upload new script for drawing absorption spectra#7246
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AsTonyshment wants to merge 3 commits intodeepmodeling:developfrom
Open
Upload new script for drawing absorption spectra#7246AsTonyshment wants to merge 3 commits intodeepmodeling:developfrom
AsTonyshment wants to merge 3 commits intodeepmodeling:developfrom
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Pull request overview
Adds a new standalone Python utility under tools/rt-tddft-tools/ to post-process ABACUS RT‑TDDFT outputs and generate absorption spectra (plus supporting plots/exports) from dipole/current and E-field time series.
Changes:
- Introduces
plot_absorption.pywith loaders, FFT + padding/windowing, absorption calculation modes, and plotting/export routines. - Adds optional DC removal, multi-direction/multi-file E-field support, and Kramers–Kronig consistency plotting.
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