replace the use of sqrtm to cholesky decomposition with a solve_trian…

…gular Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com>
kirk0830 · Oct 10, 2024 · f84eb2a · f84eb2a
1 parent b495c13
commit f84eb2a
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/SIAB/spillage/lcao_wfc_analysis.py b/SIAB/spillage/lcao_wfc_analysis.py
@@ -138,7 +138,8 @@ def _svdlz(C,
     assert reinterp_view in ['decompose', 'reduce']
 
     # orthogonalize the wave function coefficients
-    C = la.sqrtm(S) @ C
+    L = la.cholesky(S, lower=True)
+    C = la.solve_triangular(L, C, lower=True)
 
     lmax = [len(nz) - 1 for nz in nzeta]
     ntyp = len(natom)