| 10:06:55 AM PDT - Mon, Jul 23rd 2012 |
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Jim,
This depends if you are running analytical or numerical gradients. Assuming analytical gradients, src/gradients/grad_force.F (look for ENERGY GRAD) is where this is printed out.
Bert
[QUOTE=Jrrustad Jul 20th 12:00 pm]Dear All:
Is there a way to increase the number of digits printed for the gradients during a numerical hessian calculation?
I am trying to calculate a hessian "by hand" from the print-out, and suspect that 6 decimal places may not be enough to do this.
Yours,
Jim Rustad
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