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madscatt / zazzie

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Add screened Debye to TAMC as a final check before accepting structures #29

Open StevenCHowell opened 8 years ago

StevenCHowell commented 8 years ago

This stills need to be added and tested. The planned design pattern is the screened Debye energy will be calculated before and after performing MC moves. Then accept new moves based on the Boltzmann factor, based on the energy change.

madscatt commented 8 years ago

Calculate it before the first move, store the result, then calculate it after each subsequent move. That way you avoid doing a N^2 loop twice.

StevenCHowell commented 8 years ago

certainly, probably should store it in mvars

StevenCHowell commented 7 years ago

This will also require adding an input for the ionic conditions of the buffer.