[molpro-user] Saving Kohn-Sham density on a grid to a file

[Łukasz Rajchel]

Dear Molpro users,

I need to save the KS density on a grid to a file, say in a following format:

x(i)	y(i)	z(i)	rhoc(i)

>From what I've found, it's possible to dump integrand and grid weights for all functionals using

{rks; dftdump,density.dat,new}

The density can actually be saved quite easily in two ways using the above command, AND:

1 modifying src/dft/dft_matrix1.F file so that is saves just the density, i.e. rhoc(ipt)

2 creating a "dummy" functional with the integrand being the density.

Also, the density can be saved in a CUBE or gOpenMol formats, but than a separate grid is created and the format is rather tricky to manipulate.

My question is: is it possible to dump the density on a DFT-spanned grid to a file in the above format without modifying the Molpro code?

This question has already been asked, see

http://www.molpro.net/pipermail/molpro-user/2002-May/000441.html

however, the answer suggested by Peter back in 2002, i.e. to use

dft;print,functional=1

does not seem to work any longer.

Thanks a lot for your suggestions!
-- 
Łukasz Rajchel
University of Duisburg-Essen