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Force calculation for hybrid gauge rt-tddft#7474

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mohanchen merged 7 commits into
deepmodeling:developfrom
ESROAMER:develop
Jun 19, 2026
Merged

Force calculation for hybrid gauge rt-tddft#7474
mohanchen merged 7 commits into
deepmodeling:developfrom
ESROAMER:develop

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@ESROAMER

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What's changed?

  1. Support force calculation for hybrid gauge(highly experimental; if used, ensure td_dt is small, at least 0.01 fs).
  2. Fix the issue where the electric field force does not reset to zero after tend.
  3. Output the net force vector.

Linked Issue

#6671

Comment thread source/source_lcao/FORCE_STRESS.cpp
Comment thread source/source_lcao/FORCE_STRESS.cpp Outdated
@mohanchen mohanchen added the Features Needed The features are indeed needed, and developers should have sophisticated knowledge label Jun 17, 2026
@mohanchen mohanchen requested a review from AsTonyshment June 17, 2026 00:46
@mohanchen mohanchen added the Refactor Refactor ABACUS codes label Jun 17, 2026
Comment thread source/source_lcao/module_operator_lcao/td_pot_hybrid_force.hpp

@AsTonyshment AsTonyshment left a comment

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Nice work!

@mohanchen mohanchen merged commit 30db3a4 into deepmodeling:develop Jun 19, 2026
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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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3 participants