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ENH: Add binary to compute energy contributions #93

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flokno opened this issue Sep 25, 2024 · 0 comments
Open
4 tasks

ENH: Add binary to compute energy contributions #93

flokno opened this issue Sep 25, 2024 · 0 comments

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@flokno
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flokno commented Sep 25, 2024

The logic to evaluate energy contributions from force constants is there in 2 place right now:

To calculate the energy contributions per time step, currently the only way is to call extract_forceconstants --verbose, which will fit the force constants, evaluate the contributions, and write them to outfile.energies.

Suggestions:

  • move the epot.f90 module to libolle
  • import it in extract_forceconstants and anharmonic_free_energy
  • potentially add a new binary just for evaluating the energies so that given force constants can be evaluated for separate samples/trajectories
  • or alternatively make this available in anharmonic_free_energy
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