fix(xc): implement proper Laplacian calculation for SCAN-L functional - #7457

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mintleaf84 wants to merge 30 commits into

deepmodeling:developfrom

mintleaf84:fix-scanl-laplacian

Commits on Jul 31, 2026

refactor: extract FD Laplacian kernel, fix laplacian_rho memory, update SCANL test refs
mintleaf84
committed
0295856
perf: merge 3 FFTs into 1 in laplacian_rho()
mintleaf84
committed
09e919d
Rebase fix-scanl-laplacian: dedup laplacian/gradient calc, laplacian_rho FFT merge, FD kernel extract, add test_xc7 analytical test
mintleaf84
committed
728594b
Fix review issues for SCANL vlapl implementation
mintleaf84
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10a67b1
Fix linker error: replace ModuleBase::matrix static member with double[9]
mintleaf84
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0928425
Update result.ref to match CI build output
mintleaf84
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8cd16fe
chore: cleanup temporary workflow changes
mintleaf84
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63aebf6
Merge branch 'develop' into fix-scanl-laplacian
mintleaf84
authored
32a9908

Commits on Aug 11, 2026

Merge branch 'develop' into fix-scanl-laplacian
mintleaf84
authored
adb5240
Merge branch 'develop' into fix-scanl-laplacian
mintleaf84
authored
09f7b26

Commits on Aug 12, 2026

Commits on Aug 13, 2026

fix: correct CASES_CPU.txt directory reference 208_PW_skip -> 207_PW_skip
mintleaf84
committed
473661b
fix: update 207_PW_SCANL energy/force reference values
mintleaf84
committed
76f6024
Merge branch 'develop' into fix-scanl-laplacian
mintleaf84
authored
425f4b0
fix: correct vlapl stress sign, add missing e2 factor
mintleaf84
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58ae36e
fix: update 207_PW_SCANL ref values after stress sign/e2 fix
mintleaf84
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ebf44d6
test: add threshold file for 207_PW_SCANL (SCAN-L Laplacian sensitivity)
mintleaf84
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646fe99
Merge branch 'develop' into fix-scanl-laplacian
mintleaf84
authored
a1e3f60
Test: Restore SCAN-L Libxc 5.1.7 reference
AsTonyshment
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3b3c664
CI: Remove ineffective SCAN-L artifact upload
AsTonyshment
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52133b8
Merge branch 'develop' into fix-scanl-laplacian
AsTonyshment
committed
39449b0