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abacus_fixer
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Print EXX stress in LCAO PARTS OF STRESS breakdown
The test_stress parts printout in Force_Stress_LCAO::getForceStress omitted the EXX term, unlike the PW side (Stress_PW::cal_stress). Add the EXX stress entry so hybrid runs can directly inspect this contribution, which is a major component in LCAO HSE calculations.
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source/source_lcao/force_stress_lcao.cpp

Lines changed: 6 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -877,6 +877,12 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
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{
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ModuleIO::print_stress("DeltaSpin STRESS", stress_dspin, screen, ry, GlobalV::ofs_running);
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}
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#ifdef __EXX
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if (cal_exx)
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{
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ModuleIO::print_stress("EXX STRESS", stress_exx, screen, ry, GlobalV::ofs_running);
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}
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#endif
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ModuleIO::print_stress("TOTAL STRESS", scs, screen, ry, GlobalV::ofs_running);
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} // end of test
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