Added force debugging...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24982 85dd5168-0e29-45a6-bdf9-2122c44e486f
updates

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24983 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Running on 1 node now to save resources.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24984 85dd5168-0e29-45a6-bdf9-2122c44e486f
...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24985 85dd5168-0e29-45a6-bdf9-2122c44e486f
...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24986 85dd5168-0e29-45a6-bdf9-2122c44e486f
...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24987 85dd5168-0e29-45a6-bdf9-2122c44e486f
...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24988 85dd5168-0e29-45a6-bdf9-2122c44e486f
...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24989 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Needed to unset PYTHONHOME as the mpiexec script is a Python script
on this platform.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24990 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Added the Becke'97 family of functionals.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24991 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Adding the Becke97 family of functionals. 


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24993 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Added the HCTH family of functionals.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24994 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Adding the HCTH family of functionals.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24995 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Missing GOTO statement meant that either KT1 or KT2 always resulted in KT2.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24996 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Added the KT1 and KT2 functionals.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24997 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Adding the KT1 and KT2 functionals.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24998 85dd5168-0e29-45a6-bdf9-2122c44e486f
...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24999 85dd5168-0e29-45a6-bdf9-2122c44e486f
fixed parallel bug in Dneall_m_diagonalize...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25000 85dd5168-0e29-45a6-bdf9-2122c44e486f
...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25001 85dd5168-0e29-45a6-bdf9-2122c44e486f
...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25002 85dd5168-0e29-45a6-bdf9-2122c44e486f