Force calculation for hybrid gauge rt-tddft#7474
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mohanchen
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Jun 17, 2026
| Exx_NAO<T> &exx_nao, | ||
| ModuleSymmetry::Symmetry* symm) | ||
| ModuleSymmetry::Symmetry* symm, | ||
| hamilt::Hamilt<T>* p_hamilt) |
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the p_hamilt seems useless in this function?
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This p_hamilt is used in force_rt_overlap.cpp to obtain Hk.
| two_center_bundle.overlap_orb_beta.get()); | ||
| tmp_nonlocal.cal_force_stress(isforce, isstress, dmR, fvnl_dbeta, svnl_dbeta); | ||
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| if(PARAM.inp.td_stype == 2) |
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avoid using PARAM directly, try to pass input as a parameter
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What's changed?
td_dtis small, at least 0.01 fs).tend.Linked Issue
#6671