added simple FFT Octave utility


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24264 85dd5168-0e29-45a6-bdf9-2122c44e486f
fix to reduce no. SCF cycles - forum item http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id3069 

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24266 85dd5168-0e29-45a6-bdf9-2122c44e486f
...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24267 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: A user complained that the combination of CAM functionals and RODFT
did not work. Indeed the CAM implementation assumed that the molecule
always is closed shell and hence some GAs were missing. Now the code
runs with this capability.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24268 85dd5168-0e29-45a6-bdf9-2122c44e486f
rodft-cam test which checks the HF limit with large CAM

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24273 85dd5168-0e29-45a6-bdf9-2122c44e486f
Added bond difference shake constraint and analysis...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24277 85dd5168-0e29-45a6-bdf9-2122c44e486f
missing endifs...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24278 85dd5168-0e29-45a6-bdf9-2122c44e486f
forgot lattice_min_difference ...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24279 85dd5168-0e29-45a6-bdf9-2122c44e486f
rt_tddft: added fft rotate script


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24281 85dd5168-0e29-45a6-bdf9-2122c44e486f
fixes for gcc warnings on titan

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24289 85dd5168-0e29-45a6-bdf9-2122c44e486f
nxtask missing arg

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24300 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Added the PKZB99 correlation functional.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24307 85dd5168-0e29-45a6-bdf9-2122c44e486f
...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24314 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: All ga_access calls need to be protected with a check whether
the current processor holds any data locally. The lack of these checks
caused the mcscf_ozone QA case to fail on 16 cores.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24315 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Added the PKZB99 functionals.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24316 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Added the PKZB99 functional.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24318 85dd5168-0e29-45a6-bdf9-2122c44e486f
update mrcc tests

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24320 85dd5168-0e29-45a6-bdf9-2122c44e486f
modified maxref to 100

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24321 85dd5168-0e29-45a6-bdf9-2122c44e486f
...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24323 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Updated the base to correspond with the nwdft DFT library.
The previous version was based on a buggy version of nwxc.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24324 85dd5168-0e29-45a6-bdf9-2122c44e486f