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TuckermanGroup / PINY

PINY cleanup and new feature integration.
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Inconsistent energy output in PIMD #62

Open OndrejMarsalek opened 10 years ago

OndrejMarsalek commented 10 years ago

Total energy and fictitious kinetic energy are not printed out consistently from PIMD.

Total energy here:

https://github.com/TuckermanGroup/PINY/blob/235f6e3cdea93bb6bd2528a03d65ceb1a70a35f9/src/output/pimd/output_pimd.c#L569

just adds kinetic and potential, while fictitious kinetic energy here:

https://github.com/TuckermanGroup/PINY/blob/235f6e3cdea93bb6bd2528a03d65ceb1a70a35f9/src/output/pimd/output_pimd.c#L576

is divided by the number of beads. This should be made consistent.