Update src/hessian.F90

Co-authored-by: Marcel Mueller <[email protected]>
grimme-lab · Sep 11, 2024 · 1fbeb1a · 1fbeb1a
1 parent fc07337
commit 1fbeb1a
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/hessian.F90 b/src/hessian.F90
@@ -740,7 +740,7 @@ subroutine rescale_freq(n3,htb,hess,hbias,freq,fc_tb,fc_bias,freq_scal)
       fc_tb(j) = mctc_dot(v,fc_tmp)
       call mctc_gemv(hbias,v,fc_tmp)
       fc_bias(j) = mctc_dot(v,fc_tmp)
-      if (abs(freq(j)).gt.1.0d-6) then
+      if (abs(freq(j)) .gt. 1.0e-6_wp) then
          freq_scal(j) = sqrt( (fc_tb(j)+alp2) / ( (fc_tb(j)+alp2) +  alp1*fc_bias(j) ) )
          if (fc_tb(j).lt.0.and.fc_bias(j).ne.0) then
             freq_scal(j) = -sqrt( (abs(fc_tb(j))+alp2) / ( (abs(fc_tb(j))+alp2) + alp1*fc_bias(j) ) )