Refactor: RT-TDDFT ESolver ESolver_KS_LCAO_TDDFT#6668
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mohanchen merged 11 commits intodeepmodeling:developfrom Nov 2, 2025
Merged
Refactor: RT-TDDFT ESolver ESolver_KS_LCAO_TDDFT#6668mohanchen merged 11 commits intodeepmodeling:developfrom
ESolver_KS_LCAO_TDDFT#6668mohanchen merged 11 commits intodeepmodeling:developfrom
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mohanchen
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Nov 2, 2025
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LGTM |
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What's changed?
A series of refactorings and improvements to the RT-TDDFT module:
HkandSkcalculations to utilizeTensorfor further development consideration.store_h_s_psi, MPI utility functions, etc..datto.txtand updating the dipole file naming format.after_scftoctrl_output_tdfor better separation of concerns.