Upload simplified hybrid gauge rt-tddft#7429
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AsTonyshment
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Jun 5, 2026
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LGTM! Just have a few minor questions I am curious about.
| double sinp = 0.0, cosp = 0.0; | ||
| ModuleBase::libm::sincos(arg, &sinp, &cosp); | ||
| std::complex<double> kphase = std::complex<double>(cosp, sinp); | ||
| kphase *= phase_hybrid.at(r_index); |
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Passing and accessing std::map phase_hybrid using .at(r_index) inside the loops in folding_HR_td and cal_DMR_td introduces an std::vector indexed by ir to ensure
| { | ||
| hr_mat_p[ipol * step_trace] += tmp_r * Et; | ||
| hr_mat_p[ipol * step_trace] -= ((dtau + tau1) * Et) * sr_p[ipol * step_trace] * this->ucell->lat0; | ||
| hr_mat_p[ipol * step_trace] -= (dR * Et) * sr_p[ipol * step_trace] * this->ucell->lat0; |
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I found that (dtau + tau1) was simplified to dR. Is this identical?
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What's changed?
1.Simplified the formulas and implementation for the hybrid gauge.
2.Replaced some functions for current calculation with the new density matrix tool.
3.class
TD_infono longer depends on or stores theucellpointer.