Reject GEN-ELPA with GPU device - #7738
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mohanchen merged 1 commit intoAug 1, 2026
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Nice! Currently if device=gpu and ks_solver=genelpa is set simultaneously, the compute-bound diagonalization process will be done on CPU, which is rather misleading. This fix would make the users clearly aware of what they are doing exactly.
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Reminder
AGENTS.mdanddocs/developers_guide/agent_governance.md.source/changes.Related Issue
Related to #7719, which audits existing INPUT reset semantics and recommends rejecting unsupported explicit combinations during final validation rather than silently rewriting user intent. This focused PR does not close that broader issue.
When does the problem occur?
The unsupported state occurs for an LCAO calculation when the user explicitly sets both
ks_solver = genelpaanddevice = gpu. GEN-ELPA is a CPU-only interface, but the combination previously passed INPUT validation and could fail later inside ELPA.The existing
ks_solverreset behavior is unaffected: withbasis_type = lcao,device = gpu, and the defaultks_solver, ABACUS derivesks_solver = cusolver. CPUgenelparemains valid, and GPU ELPA acceleration remains available throughks_solver = elpa.Unit Tests and/or Case Tests for my changes
A focused INPUT validation test covers the explicit LCAO
genelpa/GPU combination and checks that ABACUS exits with guidance to useks_solver = elpa. Existing solver reset tests continue to cover the default GPU selection behavior.What changed?
ks_solver = genelpawithdevice = gpuduring final INPUT validation.ks_solver = elpafor ELPA GPU acceleration.Governance Notes
ks_solvervalidation and description changed;docs/parameters.yamlanddocs/advanced/input_files/input-main.mdare updated together.source_io; no ESolver, HSolver, ELPA implementation, or numerical path is modified.