Correctly initialize shift parameter.

Signed-off-by: MtoLStoN <[email protected]>
grimme-lab · Oct 4, 2023 · 99ba5cf · 99ba5cf
1 parent 0edcffd
commit 99ba5cf
Showing 1 changed file with 4 additions and 1 deletion.
diff --git a/src/cpcmx/cpxcalc.f90 b/src/cpcmx/cpxcalc.f90
@@ -205,6 +205,9 @@ subroutine calculate_solvation(self,model,error,T,max_cycle,conv_crit)
                 return
         end select
 
+        !! Initialize shift
+        self%dG_shift=self%param%shift
+
         self%dG_res=(self%chem_pot_sol+self%param%omega*self%solute%near)/autokcal
 
     end subroutine calculate_solvation
@@ -322,4 +325,4 @@ subroutine calc_sigma(self,writesigma)
     end subroutine calc_sigma
 
 
-end module cpxcalc
+end module cpxcalc