Fix HR output in tddft #4150
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Fix HR output in tddft #4150
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mohanchen
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May 10, 2024
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fix out_mat_R
mohanchen
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May 12, 2024
source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp
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remove GlobalC and GlobalV int td operators
mohanchen
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May 15, 2024
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Linked Issue
Partially Fix #4117
Due to the type difference, the HR data of tddft correction term must be added independently to get a correct HR matrix. I modified part of the functions "cal_HSR" and "save_HSR" and added a new member "HR_sparse_td_vel" to class "LCAO_Matrix" to fix this.