clean up

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25403 85dd5168-0e29-45a6-bdf9-2122c44e486f
First implementation of Minnesota solvation models. Still needs testing

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25404 85dd5168-0e29-45a6-bdf9-2122c44e486f
change lineq default from 1 to 0. 0 is the faster solver

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25405 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: The script has been modified so that it now also writes a couple of files
that specify the environment settings corresponding to the current build. 
The files generated are

   $NWCHEM_TOP/nwchem_make_env.sh
   $NWCHEM_TOP/nwchem_make_env.csh

After sourcing one of these files you should be able to use the 
"make; make link" build procedure to compile only local changes.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25406 85dd5168-0e29-45a6-bdf9-2122c44e486f
XDM contribution from Alberto Otero de la Roza - Initial commit 

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25407 85dd5168-0e29-45a6-bdf9-2122c44e486f
XDM contribution from Alberto Otero de la Roza - Initial commit 

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25408 85dd5168-0e29-45a6-bdf9-2122c44e486f
xdm bits

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25409 85dd5168-0e29-45a6-bdf9-2122c44e486f
added code to calculate cosmo charges from a density matrix, lineq default changes

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25410 85dd5168-0e29-45a6-bdf9-2122c44e486f
added g_dens and idens to cosmo_charges call

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25411 85dd5168-0e29-45a6-bdf9-2122c44e486f
 fix for xpw86

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25412 85dd5168-0e29-45a6-bdf9-2122c44e486f
2nds not there for xpw86 and b86b

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25413 85dd5168-0e29-45a6-bdf9-2122c44e486f
 fixes (yet more to come)

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25414 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Have added some text to the environment variable files to indicate that
these files were auto-generated. I have also added some text to the script
usage information explaining the creation of the new files and their purpose.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25415 85dd5168-0e29-45a6-bdf9-2122c44e486f
fix

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25416 85dd5168-0e29-45a6-bdf9-2122c44e486f
got rid of ma_verify

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25417 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: In Grimme's D3 dispersion corrections the coordination number
should not depend on the presence of ghost centers.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25418 85dd5168-0e29-45a6-bdf9-2122c44e486f
more xdm fixes

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25419 85dd5168-0e29-45a6-bdf9-2122c44e486f
two-electron integral sorting in parallel

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25420 85dd5168-0e29-45a6-bdf9-2122c44e486f
fix for test cases with zero orbitals in a symmetry rep

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25421 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Update the baseline after having fixed the Grimme D3 coordination numbers
in the presence of Bq or X centers. Bq or X centers are not real atoms and
therefore should not affect the dispersion corrections. 


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25422 85dd5168-0e29-45a6-bdf9-2122c44e486f