Uploading hybrid gague tddft #6341

ESROAMER · 2025-06-27T11:05:30Z

What's changed?

Feature:

Hybrid gague real time tddft. Providing faster and more reliable results for periodic systems.
(More details in pubs.acs.org/doi/10.1021/acs.jctc.5c00111)
Separate electronic propagation steps and ionic steps
(This will significantly accelerate the computation, achieving a 30%-200% speedup for static calculations.)
Enable restart calculation for velocity gague and hybrid gague
Enable SOC+RT-TDDFT calculation

Fix & Optimization:

Optimize the restart calculation for TDDFT
Optimize the integration method for vector potential
Accelerate the velocity operator calculation using two-center integrals
Fix several bugs

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…ent_io.cpp

ESROAMER added 30 commits June 27, 2025 15:32

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ESROAMER added 20 commits June 27, 2025 17:45

Update td_current_io.cpp

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Update td_current_io.h

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Update write_wfc_nao.cpp

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Merge pull request #9 from ESROAMER/upload

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Delete source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_curr…

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…ent_io.cpp

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mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes labels Jun 27, 2025

ESROAMER added 8 commits June 27, 2025 21:56

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Update esolver_ks_lcao_tddft.cpp

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Delete source/module_lr/lr_spectrum.h

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Uploading hybrid gague tddft #6341

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ESROAMER commented Jun 27, 2025 •

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ESROAMER commented Jun 27, 2025 •

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