Closed S0S-90 closed 6 years ago
This only happens when using the internal CAST optimizer not the one of an external program. Maybe it is related to issue #3 ?
The difference came from the LBFGS-optimizer. Obviously the energy that LBFGS calculated was not exactly the same that the one calculated by the energy interface. Now CAST should only show the energy from the energy interface.
If running an optimization the total energy given in the table with the partial energies is not the same as the one in the line beneath that starts with "Total energy: " The energy in this line is the energy of the last step of the optimization; the one in the table is the correct sum of the partial energies. However the difference is very small (usually only in decimal places). Why is it like this and what is the correct energy?
Example what the end of the output file looks like:
[issue copied from old CAST repository, issue #82]