[CP2K-user] The BFGS Hessian

[Vladimir Rybkin]

Dear James,

yes, it is the model BFGS Hessian.

It is stored as a special distributed full matrix type. Here is how it's 
read:

j = 1, ncol_global 
          READ (unit) fm%local_data(:, j) 
END DO

Loop over columns, reads the whole raw at a time.

Yours,

Vladimir

вторник, 2 июля 2019 г., 1:18:13 UTC+2 пользователь James Dean написал:
>
> Hi,
>
> When doing a geometry optimization within CP2K using the BFGS algorithm, 
> one of the files produced is titled (jobname here)-BFGS.Hessian. Am I 
> correct in assuming it's the approximate Hessian constructed by BFGS 
> algorithm?
> It appears to be a binary of some sort; how is the file formatted?
>
> Thank you!
> James Dean
>
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