HvD: Preliminary 1st and 2nd order partial derivatives.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25881 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Adding a unit test for 3rd order derivatives. This unit test is not
complete yet as the interpolation coefficients have not been determined.
I aim to obtain those coefficients from Rapsodia which calculates those but
does not currently print them.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25882 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Added a more general activation routine.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25883 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Worked out the interpolation equations upto 3rd derivatives.
This establishes the final piece of the puzzle. The next step is to
encapsulate this in a sensible way for integration into the DFT
functionals.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25884 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Added various bits that were still missing. Such as:
- the sign function
- the min and max functions
- the relational operators .le., .lt., .eq., .ne., .gt., and .ge.
The only thing left to do is to complete the set of partial derivative
interpolation functions. Then we are ready to tackle the actual density
functionals.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25885 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Some minor documentation organization stuff.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25886 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Testing whether we will be able to allocate memory of type(nwad_dble) 
using the MA library. It seems that with a bit of trickery it should be 
possible.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25887 85dd5168-0e29-45a6-bdf9-2122c44e486f
...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25888 85dd5168-0e29-45a6-bdf9-2122c44e486f
a typo fixed

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25889 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: More tests, mainly checking that we have the dimensions right.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25890 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: If we needed additional information to find the BLAS, LAPACK or ScaLAPACK
libraries (e.g. -L/usr/lib or so) then add that information to the library
specification (e.g. BLAS_LIB="-L/usr/lib -lblas"). This way there is a better
chance that the GA-configure will find the library as well and the build 
generally compiles better.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25891 85dd5168-0e29-45a6-bdf9-2122c44e486f
Fix for paralel initial guess

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25892 85dd5168-0e29-45a6-bdf9-2122c44e486f
new options for Intel compiler 15.x from Michael Klemm

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25893 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Adding a makefile so we can build this thing


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25894 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Now testing the actually implemented interpolation formula.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25895 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Added the interpolation formulas.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25896 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Introduced the actual interpolation formulae.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25897 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Introduced the proper interpolation formulae.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25898 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Forgot to define the expressions for df3rbgaagaa to df3rbgbbgbb.
This problem led to undefined symbols in the object code. Now those expressions
are properly expanded out and the undefined symbols are gone.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25899 85dd5168-0e29-45a6-bdf9-2122c44e486f
out of bounds calculation

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25900 85dd5168-0e29-45a6-bdf9-2122c44e486f