from nwchem to qmc

[Shi Guo]

Hello,

I wrote a converter for nwchem which can convert nwchem HF and DFT
orbitals into qwalk format. Here is how to use that.

Unlike gamess, nwchem prints out orbitals in a binary file called
[input].movecs. So there is an additional step to first convert
the .movecs to ASCII file. Go to nwchem_directory/contrib/mov2asc/,
then make it. We need executable file called "mov2asc".

Then, run
mov2asc [input].movecs >[input].nw.vecs.
Be sure to name the nwchem output file [input].nw.out. So
[input].nw.vecs and [input].nw.out are the two files we need. Now run
/qwalk_directory/src/converter/nwchem2qmc [input],
this generates all the files needed by qwalk.

I tested lots of cases, eg. atoms molecules with different kinds of
ecps and different methods(RHF,ROHF,DFT), and the results matches
well. Currently it only supports 6D,10F....basis. I will try to make
it support 5D,7F....also.

Let me know if there are any problems.
Thanks

Shi Guo

[Michal Bajdich]

Thanks a lot, Shi Guo.
Michal