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implemented -bhess option in xtb thermo submodule #1004
implemented -bhess option in xtb thermo submodule #1004
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Can we avoid using fixed float point numbers?
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Or is the whole function "copied" from the
bhess
workflow?There was a problem hiding this comment.
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I just "copied" the function from the bhess workflow. Otherwise the bhess subroutine has to be also rewritten to avoid this "double code".
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Can't we just use it?
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Can you highlight which lines of code from
src/hessian.f90
are actually relevant and could be "recycled" here? So that we can think about putting these parts of the code into single functions that could be reused in this project. I'd strongly speak against implementing doubled code using fixed float point parameters (which is in itself already a bit of bad practice), if we can avoid it.There was a problem hiding this comment.
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It looks like it is mainly lines 397-416 from the updated hessian.F90 that could be reused here fairly easily.