Fix divisions by zero

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@18509 bac0169d-1eea-4375-b5f6-f89d2ced9994
cp2k · Jul 5, 2018 · bf943b4 · bf943b4
1 parent 11cd3a3
commit bf943b4
Showing 1 changed file with 5 additions and 1 deletion.
diff --git a/cp2k/src/iterate_matrix.F b/cp2k/src/iterate_matrix.F
@@ -326,7 +326,11 @@ SUBROUTINE invert_Taylor(matrix_inverse, matrix, threshold, use_inv_as_guess, &
             !CALL dbcsr_print(tmp1)
             ! invert the main diagonal
             CALL dbcsr_get_diag(matrix, p_diagonal)
-            p_diagonal(:) = 1.0_dp/p_diagonal(:)
+            DO i = 1, nrows
+               IF (p_diagonal(i) .NE. 0.0_dp) THEN
+                  p_diagonal(i) = 1.0_dp/p_diagonal(i)
+               ENDIF
+            ENDDO
             CALL dbcsr_set(matrix_inverse, 0.0_dp)
             CALL dbcsr_add_on_diag(matrix_inverse, 1.0_dp)
             CALL dbcsr_set_diag(matrix_inverse, p_diagonal)