[CP2K-user] The BFGS Hessian

Vladimir Rybkin rybk... at gmail.com
Tue Jul 2 09:24:43 UTC 2019

Dear James,

yes, it is the model BFGS Hessian.

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

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

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



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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