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Uploading hybrid gague tddft #6341

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@ESROAMER ESROAMER commented Jun 27, 2025 •
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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

ESROAMER added 30 commits June 27, 2025 15:32
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Update global_file.cpp
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Update global_file.h
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Update ORB_nonlocal_lm.h
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Update H_TDDFT_pw.cpp
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Update H_TDDFT_pw.h
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Update esolver_ks_lcao_tddft.cpp
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Update esolver_ks_lcao_tddft.h
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Update esolver_ks_lcao.cpp
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Update esolver_ks.cpp
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Update esolver.cpp
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Update operator.h
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Update CMakeLists.txt
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Update CMakeLists.txt
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Update operator_lcao.cpp
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Update overlap_new.cpp
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Update td_ekinetic_lcao.cpp
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Update td_ekinetic_lcao.h
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Update td_nonlocal_lcao.cpp
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Update td_nonlocal_lcao.h
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Update hamilt_lcao.cpp
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Update spar_hsr.cpp
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Update spar_hsr.cpp
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Update CMakeLists.txt
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Update evolve_elec.h
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Update evolve_psi.cpp
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Update solve_propagation.cpp
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Delete source/module_hamilt_lcao/module_tddft/td_velocity.cpp
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@mohanchen mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes labels Jun 27, 2025
@ESROAMER ESROAMER closed this Jul 8, 2025
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Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes

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@ESROAMER @mohanchen