Do not skip overlap integrals close to zero

Signed-off-by: Igor S. Gerasimov <[email protected]>
grimme-lab · Mar 4, 2025 · 7f6ac57 · 7f6ac57
1 parent 0da2327
commit 7f6ac57
Showing 1 changed file with 0 additions and 5 deletions.
diff --git a/src/scf_module.F90 b/src/scf_module.F90
@@ -592,11 +592,6 @@ subroutine scf(env, mol, wfn, basis, pcem, xtbData, solvation, &
       iat=basis%aoat2(ii)
       do jj=1,ii-1
          jat=basis%aoat2(jj)
-         if(abs(S(jj,ii)).lt.neglect) then
-            S(jj,ii)=0.0_wp
-            S(ii,jj)=0.0_wp
-            cycle
-         endif
          nmat=nmat+1
          matlist(1,nmat)=ii
          matlist(2,nmat)=jj