Read exchanged q-state occupation in non-KPAR PW EXX - #7992
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shaneraphel wants to merge 1 commit into
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wg stores k-weighted occupation. Non-KPAR EXX mixed wg(this->ik,m) with wk[iq] while the exchanged orbital is get_pw(m, iq). Signed-off-by: shan yu <shanyu@shans-MacBook-Air.local>
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AGENTS.mdanddocs/developers_guide/agent_governance.md.source/changes.Linked Issue
Fix #7426
Unit Tests and/or Case Tests for my changes
git apply --checkof this patch onop_pw_exx.cppat developcfd4dcf8occupation(iq,m)/nqsand still multipliesget_pw(m_iband, iq).act_opgather ofwg.What's changed?
wgstores k-weighted occupation. Non-KPAR PW EXX/HSE read(*wg)(this->ik, m_iband)while the exchanged orbital isget_pw(m_iband, iq)and the denominator is alreadywk[iq]. That mixes the current-k numerator with the q denominator.This change reads
(*wg)(iq, m_iband), so the scalar is the occupation of the exchanged state. The KPAR path already gathers(*wg)(iq_loc_spin, m_iband). KPARwk[iq]is pool-local and is not rewritten.Fixes #7426.
Governance Notes
OperatorEXXPW::act_opnon-KPAR occupation gather only. Hamilt/ESolver/HSolver/ElecState/Psi interfaces unchanged.