Fix: Prevent missing EXX in RT-TDDFT evolution when using estep_per_md > 1 evolution strategy#7360
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Linked Issue
Fix #7068.
Follow-up to PR #7344 (Fix missing EXX contribution in RT-TDDFT evolution steps).
Description
The previous fix in PR #7344 successfully addressed the unphysical energy jump for the first evolution step by restricting the two-level SCF skip logic using
this->istep == 0. However, it was incomplete for scenarios involving multiple electron evolution steps (estep_per_md > 1) within a single ionic step in RT-TDDFT.What's Changed
bool initial_gga_done = false;to theOperatorEXXclass (op_exx_lcao.h).contributeHk(op_exx_lcao.hpp), if the operator ever observes*this->two_level_step > 0, it permanently setsthis->initial_gga_done = true.returncondition to only skip EXX if the initial GGA loop has never been completed (!this->initial_gga_done).Testing
Verified that unphysical energy jumps are eliminated in RT-TDDFT regardless of the md_nstep and estep_per_md configurations:
