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merge hytd
merge hytd
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The process here is too long for me to carefully check everything. I suggest replacing Hexx with the full Hamiltonian output velocity matrix and comparing it with the velocity matrix from pyatb for a benchmark. |
ESROAMER
reviewed
Apr 24, 2025
| std::complex<double> kphase = std::complex<double>(cosp, sinp); | ||
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| tmp.find_R(r_index); | ||
| tmp.add_to_matrix(hk, ncol, kphase * ModuleBase::IMAG_UNIT * std::complex<double>(dR[ix]), hk_type); |
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What is kphase * ModuleBase::IMAG_UNIT * std::complex<double>(dR[ix]) for？
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source/module_ri/RI_2D_Comm.h
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| TK* hk); | ||
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| template <typename Tdata> | ||
| extern void add_partial_Hexx(const K_Vectors& kv, |
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source/module_io/td_current_io.cpp
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| = rR[i_alpha]->find_matrix(iat1, iat2, r_index.x, r_index.y, r_index.z); | ||
| if (HlocR == nullptr) | ||
| { | ||
| rR[i_alpha]->insert_pair(atom_ij); |
Owner
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You may need to allocate memory for rR here. A output test would be helpful to check if rR is consistent with ABACUS output r matrix.
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It has been allocated here (
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Fix #...
Unit Tests and/or Case Tests for my changes
What's changed?
Any changes of core modules? (ignore if not applicable)