When outputting a DMR sparse format matrix, the ordering definition in R differs from that in HR.

[goodchong]

Background

The difference lies in the logic of the output section. For HR, the order of the list used to construct R has no relation to the order of neighboring atoms. For DMR, the order of R's list corresponds to the order of atom pairs.
Review the output section code: the logic for HR, SR, TR, rR, and dHR is the same and does not have an impact. Only the DMR logic differs and can cause an impact.
The output method of HR may result in matrices with R zeros, while DMR will not.
The code that defines the order of R:
HR: source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.cpp void sparse_format::set_R_range
DMR: source/module_hamilt_lcao/module_hcontainer/hcontainer.cpp size_t HContainer::size_R_loop() const

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• Notice possible changes of behavior
• Explain the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi

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Notice Possible Changes of Core Modules (Reminder only for developers)

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