HvD: Change in comment.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25446 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Added a routine that allows the density tolerance to be changed.
Currently such changes are issued in the DFT SCF procedure, presumably
to reduce the cost of the calculation.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25447 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Adding the Becke86b exchange functional.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25448 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Minor correction. Replaced R_A with R_T in one place (both have the
same value currently but conceptually mean something different).


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25449 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Changed zeta-1 to 1-zeta for test in 2nd derivatives. As -1 <= zeta <= 1
zeta-1 is clearly the wrong test.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25450 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Cmat only needs to be zeroed if(grad).


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25451 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: To calculate Ec[0,b] the gradient of the beta-density needs to be
copied into the beta position of the temporary array instead of into the
alpha position. 


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25452 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Adding the Becke86 B exchange functional. 


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25453 85dd5168-0e29-45a6-bdf9-2122c44e486f
added function to calculate the cosmo charges from an input density matrix

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25454 85dd5168-0e29-45a6-bdf9-2122c44e486f
enable cosmo in tddft energies

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25455 85dd5168-0e29-45a6-bdf9-2122c44e486f
enable cosmo flags in tddft gradients

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25456 85dd5168-0e29-45a6-bdf9-2122c44e486f
added missing last argument to one of the xc_rhogen calls

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25457 85dd5168-0e29-45a6-bdf9-2122c44e486f
fixed call to cosmo_charges_from_dmat

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25458 85dd5168-0e29-45a6-bdf9-2122c44e486f
updated call to cosmo_charges. no need for idens which i introduced earlier. cosmo_charges is the same call as before.

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25459 85dd5168-0e29-45a6-bdf9-2122c44e486f
added some comments

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25460 85dd5168-0e29-45a6-bdf9-2122c44e486f
added missing last argument to xc_rhogen call

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25461 85dd5168-0e29-45a6-bdf9-2122c44e486f
added missing argument to xc_rhogen call

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25462 85dd5168-0e29-45a6-bdf9-2122c44e486f