[molpro-user] Storing vectors
KnowlesPJ at Cardiff.ac.uk
Fri Oct 17 09:39:04 BST 2008
It's unfortunately not possible at the present time to place the CI
vector from MCSCF or MRCI in a variable. It wouldn't be too much work
for someone to set this up, but it isn't and shouldn't be done
generally, since the variable space is finite and small.
On 15 Oct 2008, at 22:23, Jayashree wrote:
> I would like to store the CI vector belonging to a particular
> calculation in some one-dimensional array and use it elsewhere
> within the molpro input. The manual describes how to store values of
> energy,dipole moments etc in an array. The manual allows us to
> define a vector such as r(1:3)=[1,2,3]. But how do I store the CI
> vector as c(1:n) ?
> Any suggestions would be helpful.
> Molpro-user mailing list
> Molpro-user at molpro.net
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
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