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

Łukasz Rajchel lrajchel1981 at gmail.com
Thu Jul 25 03:11:04 BST 2013

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


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


does not seem to work any longer.

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

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