Fix(dftu): write dm_onsite.txt format matching read_occup_m parser - #7828
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dyzheng wants to merge 1 commit into
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Fix(dftu): write dm_onsite.txt format matching read_occup_m parser#7828dyzheng wants to merge 1 commit into
dyzheng wants to merge 1 commit into
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write_occup_m emits tokens like "Atom=1" (no space after '='), but read_occup_m reads with >> and strcmp against "Atom=". The mismatch causes NSCF runs reading dm_onsite.txt to fail with "WRONG IN READING LOCAL OCCUPATION NUMBER MATRIX FROM Plus_U FILE". Add a space after '=' for Atom, L, ORBITAL, and spin tokens so the written format matches what read_occup_m expects. Verified with the examples/19_dftu/01_lcao_NiO DFT+U case: SCF converges and the subsequent NSCF step completes successfully.
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write_occup_m emits tokens like "Atom=1" (no space after '='), but read_occup_m reads with >> and strcmp against "Atom=". The mismatch causes NSCF runs reading dm_onsite.txt to fail with "WRONG IN READING LOCAL OCCUPATION NUMBER MATRIX FROM Plus_U FILE".
Add a space after '=' for Atom, L, ORBITAL, and spin tokens so the written format matches what read_occup_m expects. Verified with the examples/19_dftu/01_lcao_NiO DFT+U case: SCF converges and the subsequent NSCF step completes successfully.
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AGENTS.mdanddocs/developers_guide/agent_governance.md.source/changes.Linked Issue
Fix #
Unit Tests and/or Case Tests for my changes
What's changed?
Governance Notes