Fix&Refactor: soc force/stress error for LCAO code, refactor the force/stress code into operator #5381
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mohanchen
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source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_force_stress.hpp
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mohanchen
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mohanchen
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…e/stress code into operator (deepmodeling#5381) * Refactor&Fix: soc force&stress for LCAO * Fix: nspin2 error * Fix: lack of switch_dmr * Test: add coverage of force/stress for SOC, and delete useless code * [pre-commit.ci lite] apply automatic fixes * Fix&Refactor: error of NSPIN=2 and refactor DensityMatrix class * Fix: reference of forces in Gamma_only cases * [pre-commit.ci lite] apply automatic fixes * Fix: change reference of Gamma-only case and SOC case * Fix: nb2d default error with NSPIN=4 * Fix: delete useless code --------- Co-authored-by: dyzheng <[email protected]> Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
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Linked Issue
Fix #4884 and #5328 and #5411
Unit Tests and/or Case Tests for my changes
What's changed?
Any changes of core modules? (ignore if not applicable)