[molpro-user] Can MATROP calculate and print the logarithm of a density matrix?
Seth Olsen
seth.olsen at uq.edu.au
Fri Aug 17 01:27:28 BST 2012
Hi Molpro Users,
It would be very useful to be able to use MATROP to calculate state-averaged and state-specific surprisal matrices for SA-CASSCF wavefunctions. The surprisal is the logarithm of the density matrix. Operationally, I could do this if I knew how to accomplish the following steps:
1) Construct a density matrix
2) Diagonalize it
3) Create a diagonal matrix whose diagonal elements are the logarithms of the (non-zero) eigenvalues of the density matrix (this is the surprisal in its eigenrepresentation)
4) Back-transforming to the original representation
I know how to do every step but 3 in MATROP. How would I go about accomplishing step 3? Right now I have an external script that can accomplish this, but it would be much cleaner to do it in MOLPRO itself, and it seems that it should be doable... Any advice?
Many Thanks,
Seth
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Seth Olsen
ARC Australian Research Fellow
6-431 Physics Annexe
School of Mathematics and Physics
The University of Queensland
Brisbane QLD 4072 Australia
seth.olsen at uq.edu.au
+61 7 3365 2816
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