Fix stress unit and make optimization parameters more consistent - #878
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puzhichen wants to merge 2 commits into
Open
Fix stress unit and make optimization parameters more consistent#878puzhichen wants to merge 2 commits into
puzhichen wants to merge 2 commits into
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puzhichen
marked this pull request as ready for review
August 28, 2026 08:52
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Changes:
ase_interface.PySCF: accept method_factory; rebuild method per step withdm0warm-start; use non-inplaceset_geom_when factory is set. This is aimed at making calculation parameters being smoothly changed, i.e., each new step a new mean filed object will be created.HARTREE2EV / BOHR->HARTREE2EV / BOHR**3(stress is energy per volume).