HvD: Found a nasty bug when running multiple DFT calculations in  one input deck. When a data statement is used to initialize a  functional parameter but then that parameter may be changed depending on a subroutine argument the new value may survive between subroutine calls. This meant that the parameters COpp and Css could be changed by running the PW6B95 functional, for example. But these parameters would still have this changed value if you subsequently tried running B95 causing a subtle but definite corruption of the results.
HvD: Found a nasty bug when running multiple DFT calculations in 
one input deck. When a data statement is used to initialize a 
functional parameter but then that parameter may be changed depending
on a subroutine argument the new value may survive between subroutine
calls. This meant that the parameters COpp and Css could be changed
by running the PW6B95 functional, for example. But these parameters
would still have this changed value if you subsequently tried running
B95 causing a subtle but definite corruption of the results.





rangsimanketkaew/NWChem