definition of non default extra armci lib

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26295 85dd5168-0e29-45a6-bdf9-2122c44e486f
fix for MACs tool failure

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26298 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Found that inp_contains did not set ipos if the search string was found
and an case insensitive search was performed. When the function found the string
the position variable ipos simply was never set. This is fixed now.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26299 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Moving the hand coded Maxima expression out of the way for the
automatic differentiation generated one.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26300 85dd5168-0e29-45a6-bdf9-2122c44e486f
factor of 8 -- dbl to byte conversion -- lost in Fortran to C translation, ahiaiai!

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26302 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Finally fixed the bug that caused the geometry optimizer to fail in
case of symmetry and constrained geometric parameters. The problem was that
if a symmetric starting structure was provided but parameters (bond lengths,
bond angles, or torsion angles) were declared constant so that a geometry
optimization would lower the point group the code failed. In those cases the
code would enforce the point group symmetry of the input structure and ignore
the constraints rather than adjust the point group symmetry to be compatible
with the constraints.

The changes implemented make the symmetry code aware of any constraints imposed
on the geometry. This is done by generating a numeric label for each atom that
is different for each type of and number of constraints that an atom appears in.
For two atoms to be symmetry equivalent we insist that they must:
- be at positions that are related by the symmetry operators
- have the same tag
- have the same numeric constraint label.
The 4 calculations in the test case should all behave in the same way and give
the same result.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26303 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: The previous checkin missed out a change to one GEOM_AUTO_SYM
call causing that routine to be called with the wrong number of 
arguments. 


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26304 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Fixed erroneous error messages.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26305 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Fixed erroneous error messages.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26306 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Fixing more erroneous error messages (it is really annoying when
error messages claim to come from routines that are not even close
to where they really come from).


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26307 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: more erroneous error messages.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26308 85dd5168-0e29-45a6-bdf9-2122c44e486f
renamed and moved to tools

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26309 85dd5168-0e29-45a6-bdf9-2122c44e486f
added automatic (hopefully) detection of MPI_ envs. via guess-mpidefs script

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26310 85dd5168-0e29-45a6-bdf9-2122c44e486f
typo. more fixes later

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26311 85dd5168-0e29-45a6-bdf9-2122c44e486f
updates

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26312 85dd5168-0e29-45a6-bdf9-2122c44e486f
automatic detection of MPI envs moved to config/makefile.h

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26313 85dd5168-0e29-45a6-bdf9-2122c44e486f
brought back printout of triples progress & code cleanup

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26314 85dd5168-0e29-45a6-bdf9-2122c44e486f
getting the progress printing correct

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26316 85dd5168-0e29-45a6-bdf9-2122c44e486f
fixed implicit declarations

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26318 85dd5168-0e29-45a6-bdf9-2122c44e486f
code cleanup

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@26319 85dd5168-0e29-45a6-bdf9-2122c44e486f