[molpro-user] Printing Coefficients and Matrices - Scientific notation possible?
petousis at stanford.edu
Tue Mar 25 23:57:30 GMT 2014
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:
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?
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