frequencies printout fixed in the LR-CCSD alphas

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25362 85dd5168-0e29-45a6-bdf9-2122c44e486f
reorganize omp sections and ifdef openmp runtime calls

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25363 85dd5168-0e29-45a6-bdf9-2122c44e486f
disable lenkfull printing

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25364 85dd5168-0e29-45a6-bdf9-2122c44e486f
whitespace in makefile

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25365 85dd5168-0e29-45a6-bdf9-2122c44e486f
remove read of comment line from occup line. this is unnecessary.

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25366 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: The exchange and correlation terms need to be scaled by xfac and cfac
before adding the results to the partial derivatives. This just affects the
evaluation of the functional when 2nd derivatives are needed.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25367 85dd5168-0e29-45a6-bdf9-2122c44e486f
functionality to calculate esp charges from stored density matrices

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25368 85dd5168-0e29-45a6-bdf9-2122c44e486f
added a comment

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25369 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Fixed the results for the Becke 97 exchange only and correlation only
tests. When 2nd derivatives were calculated the factors xfac and cfac were
not propagated properly, generating incorrect partial derivatives.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25370 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Fixed wrong ordering of subroutine arguments for 2nd derivatives.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25371 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Fixed incorrect parameters used to pick array elements in the
2nd derivatives.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25372 85dd5168-0e29-45a6-bdf9-2122c44e486f
added nwpw_talker.c ...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25373 85dd5168-0e29-45a6-bdf9-2122c44e486f
...EJB

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missing nindxA factor in gr...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25375 85dd5168-0e29-45a6-bdf9-2122c44e486f
bug fix

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25376 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Impose symmetry for enhanced reproducibility. These test cases do not seem
to be affected much by enforcing symmetry. The baselines did not even need
to be updated in response to this change.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25377 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Enforce symmetry for reproducibility. Strangely enough even though 
using symmetry should not change the results they seem to change rather a lot
in places. 


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25378 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Enforcing the use of symmetry. The baseline is not updated at present
because for Neon using symmetry causes the calculation to crash. I guess that
is another problem to fix.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25379 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Enforcing the use of symmetry and increase the number of roots calculated.
The symmetry is enforced to enhance reproducibility. Although for some reason
this does not seem to have as much of an effect as with the closed shell cases.
The additional roots are requested so that we get to see other spin states in
addition to the lowest excited spin states.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25380 85dd5168-0e29-45a6-bdf9-2122c44e486f
...EJB

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