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WatsonGroupTCD / J2suscep

See https://github.com/WatsonGroupTCD/J2suscep/wiki
MIT License
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Consistency #13

Closed mturiansky closed 3 years ago

mturiansky commented 3 years ago

review for JOSS

I've noticed several spelling errors throughout the output, which should be cleaned up. I also find the lack of consistency between the input file a bit inconvenient to use. For example, "J values" for ej_calc is the number of J values, while for suscep it is the actual list of J values. Why do you need "Hamiltonian Ends" in ej_calc but not in suscep?

On a separate note, is there a way to specify the temperature range or granularity for suscep? That seems like a desirable feature.

mfherbst commented 3 years ago

Related to that: Is it possible to configure the thresholds (e.g. the 1cm^{-1} used to identify generate spin states)? That would probably be handy as well.

Swetanshu commented 3 years ago

@mfherbst @mturiansky The spelling errors have been removed. The use of “J values” and “Hamiltonian Ends” has been made consistent now The temperature range can be specified now in the input file. Since the energy of different spin states are approximated here to begin with, one may determine the ground spin state and the spin of the highest energy state but it is not advisable to estimate degeneracies from this data. The threshold of 1 cm-1 was arbitrarily chosen to provide some spacing between the rows but should not be interpreted as the definition of degeneracy. To look at the degeneracies properly, one needs to diagonalise the entire matrix of Ms elements.

mturiansky commented 3 years ago

I'm okay with the changes that have been made. If @mfherbst is okay also, then this can be closed.

mfherbst commented 3 years ago

Me too.