Apologies for the quick response. That functionality is not fully documented at the moment. We will add this in the next release. If you are using NWChem 6.6 you can add a few lines of code to generate the initial and final DMs.
In nwdft/scf_dft/dft_scf.F add the following lines as follows
character*255 dmat_file ! declaration
after line 797 add the following for the initial up and down densities. Two files will be created for a spin-polarized calculation
call util_file_name('dmat_ini1',.false.,.false.,dmat_file) ! get filename
call ao_1prdm_write(nbf_ao,g_dens(1), dmat_file)
if (ipol.eq.2) then
call util_file_name('dmat_ini2',.false.,.false.,dmat_file) ! get filename
call ao_1prdm_write(nbf_ao,g_dens(2),dmat_file)
end if
after 2000 continue add the following for the final DMs
call ga_dadd(1.d0,g_dens(1),-1.d0,g_dens(2),g_dens(1)) ! separates the components
call util_file_name('dmat_fin1',.false.,.false.,dmat_file) ! get filename
call ao_1prdm_write(nbf_ao,g_dens(1), dmat_file)
if (ipol.eq.2) then
call util_file_name('dmat_fin2',.false.,.false.,dmat_file) ! get filename
call ao_1prdm_write(nbf_ao,g_dens(2),dmat_file)
end if
Send me a note if you need any additional help.
Best,
-Niri
niri.govind@pnnl.gov
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