[molpro-user] Printing Coefficients and Matrices - Scientific notation possible?
Kirk Peterson
kipeters at wsu.edu
Wed Mar 26 15:55:47 GMT 2014
Dear Ioannis,
try the "pric" directive in matrop. We added that a while back to facilitate generating contraction coefficients for basis set development. I believe that gives you scientific notation.
regards,
-Kirk
On Mar 25, 2014, at 4:57 PM, Yannis Petousis <petousis at stanford.edu> wrote:
> Dear Molpro users and developers,
>
> I am trying to read the wavefunction coefficients from the MOLPRO output file, so I can post-process the results.
>
> The problem is that MOLPRO prints them in 6 decimal places and this is giving me errors since many small (but important) coefficients appear as zero. If the print out was in scientific notation it would solve my problem. I believe something similar has been discussed in the past so I tried using the MATROP code suggested here:
> http://www.molpro.net/pipermail/molpro-user/2004-August/000983.html
>
> This is slightly better as in the matrix print-out I am getting 8 decimal places, but it still does not solve my problem.
> I have the same issue when I am trying to read, for example, the DENSITY or EPOT matrices.
>
> Is there a way to print the wavefunction coefficients and/or other matrices in scientific notation without modifying the source code?
>
> Thank you,
>
> Ioannis Petousis
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