feat(xc): add SCANL meta-GGA functional with FD Laplacian kernel#7533
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feat(xc): add SCANL meta-GGA functional with FD Laplacian kernel#7533dyzheng wants to merge 1 commit into
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Implement Laplacian-dependent XC functional support enabling the SCANL (SCAN + Laplacian) meta-GGA functional. Key changes: - Register SCANL functional name with runtime user warning - Add laplacian_rho() for single-FFT spectral Laplacian computation - Pass correct lapl_rho to tau_xc/tau_xc_spin (was wrongly using grho) - Add vlapl output from tau_xc/tau_xc_spin - Implement FD Laplacian kernel for vlapl potential to avoid |G|^2 amplification that causes SCF divergence (following dyzheng PR deepmodeling#7286) - Add vlapl stress contribution via density Hessian in G-space - Guard vlapl processing when functional doesn't depend on Laplacian - Fix SCAN unit test (pass lapl_rho=0.0, vlapl=0.0) - Update test CMakeLists with required source files and link libraries Si2 FCC stress FD validation: SCANL 1.1% error, SCAN 0.0% error. Metallic Al error is pre-existing k-point convergence issue.
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Implement Laplacian-dependent XC functional support enabling the SCANL (SCAN + Laplacian) meta-GGA functional. Key changes:
Si2 FCC stress FD validation: SCANL 1.1% error, SCAN 0.0% error. Metallic Al error is pre-existing k-point convergence issue.
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Linked Issue
Fix #...
Unit Tests and/or Case Tests for my changes
What's changed?
Any changes of core modules? (ignore if not applicable)