calculates termodynamical averages during an annealing simulation
parOut = SW_FSTAT(state, parIn, T, E, M, nExt)
It calculates statistical properties of different physical variables over
several sample state. Called by sw.anneal.
Input:
state Defines the task of the function.
1 Initialize the parOut structure.
2 Store the parameters of the physical state.
3 Calculate physical properties from the variable
statistics.
parIn Same as parOut.
T Temperature of the system, vector [1,nT].
E Energy of the system, vector [1 nT].
M Magnetic moment of every atom, size: [spinDim,nMagExt*nT].
nExt Size of the magnetic cell, size: [3,1].
kB Boltmann constant, units of temperature.
Output:
parOut Output parameter structure.
parOut.nStat The number of evaluated states.
parOut.M <M> summed over all magnetic moment, dimensions are
[spinDim,nMagExt*nT].
parOut.M2 <M^2> summed over all magnetic moment, dimensions are
[spinDim,nMagExt*nT].
parOut.E <E> summed over all magnetic moment.
parOut.E2 <E^2> summed over all magnetic moment.
For the final execution, the following parameters are calculated:
parOut Array of struct, size [1 nT].
parOut.avgM Average components of the magnetisation over nStat runs,
size: (3,nMagExt).
parOut.stdM Standard deviation of the mgnetisation components over
nStat runs, size: (3,nMagExt).
parOut.avgE Average system energy per spin over nStat runs, scalar.
parOut.stdE Standard deviation of the system energy per spin over
nStat runs, scalar.
parOut.T Final temperature of the sample.
parOut.Cp Heat capacity of the sample: (<E^2>-<E>^2)/kB/T^2.
parOut.Chi Magnetic susceptibility of the sample: (<M^2>-<M>^2)/kB/T.
See also SW, SW.ANNEAL.