HvD: Fixed the closed shell implementation for this automatically differentiated functional. The cut-off value on the electron density was not consistent with the open-shell implementation (a factor of 2 difference) which caused the loss of several digits in agreement between the closed shell and open shell  calculations on Helium atom.
HvD: Fixed the closed shell implementation for this automatically differentiated
functional. The cut-off value on the electron density was not consistent with
the open-shell implementation (a factor of 2 difference) which caused the loss
of several digits in agreement between the closed shell and open shell 
calculations on Helium atom.





rangsimanketkaew/NWChem