A test whether the calculation is already converged appeared after scratch GA's had already been allocated. The return statement would then leave orphaned GA's lying around. The solution is simply to perform the test for convergence before allocating any local arrays.
A test whether the calculation is already converged appeared after
scratch GA's had already been allocated. The return statement would then
leave orphaned GA's lying around.
The solution is simply to perform the test for convergence before
allocating any local arrays.





rangsimanketkaew/NWChem