[CP2K-user] The BFGS Hessian
jrd... at pitt.edu
Mon Jul 1 23:18:13 UTC 2019
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
It appears to be a binary of some sort; how is the file formatted?
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