Fixed linear-dep threshold

src/MO_Basis/ao_ortho_canonical.irp.f

@@ -129,7 +129,7 @@ END_PROVIDER
     enddo
 
     ao_ortho_canonical_num = ao_cart_to_sphe_num
-    call ortho_canonical (ao_cart_to_sphe_overlap, size(ao_cart_to_sphe_overlap,1), &
+    call ortho_canonical(ao_cart_to_sphe_overlap, size(ao_cart_to_sphe_overlap,1), &
       ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num)
 
     call dgemm('N','N', ao_num, ao_ortho_canonical_num, ao_cart_to_sphe_num, 1.d0, &

src/Utils/LinearAlgebra.irp.f

@@ -81,10 +81,11 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
 
   call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
 
+  D(:) = dsqrt(D(:))
   m=n
   do i=1,n
     if ( D(i) >= 1.d-6 ) then
-      D(i) = 1.d0/dsqrt(D(i))
+      D(i) = 1.d0/D(i)
     else
       m = i-1
       print *,  'Removed Linear dependencies below:', 1.d0/D(m)
@@ -101,25 +102,19 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
     endif
   enddo
 
-
-  !$OMP PARALLEL DEFAULT(NONE) &
-  !$OMP SHARED(S,U,D,Vt,n,C,m) &
-  !$OMP PRIVATE(i,j)
-
-  !$OMP DO
   do j=1,n
     do i=1,n
       S(i,j) = U(i,j)*D(j)
     enddo
+  enddo
+
+  do j=1,n
     do i=1,n
       U(i,j) = C(i,j)
     enddo
   enddo
-  !$OMP END DO
   
-  !$OMP END PARALLEL
-
-  call dgemm('N','N',n,m,n,1.d0,U,size(U,1),S,size(S,1),0.d0,C,size(C,1))
+  call dgemm('N','N',n,n,n,1.d0,U,size(U,1),S,size(S,1),0.d0,C,size(C,1))
   deallocate (U, Vt, D, S)
   
 end