increased precision for printing gradients in numerical hessian calc
Clicked A Few Times
5:00:37 AM PDT - Fri, Jul 20th 2012
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

Forum Vet
10:06:55 AM PDT - Mon, Jul 23rd 2012
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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