The external single ion module has to provide the components nofcomponentsxnofcomponents matrix (see equation (195)) for every transition which is to be taken into consideration in the calculation. Note, in general it is a quadratic matrix with the same dimension as the vectors and Hxc. Actually it is not necessary to compute the whole Matrix , because only the first eigenvector is needed in the computations. Thus, in order to make calculations easier and provide a unique phase of the eigenvectors, the external single ion module must return not the Matrix but the unnormalized eigenvector , which is given by equation (197): . Note that in contrast to the eigenvector is not normalised (no !) and thus the matrix may be recovered from it.
The format to be used is:
extern "C" int du1calc(int & tn,double & T,Vector & Hxc,Vector & Hext,double * g_J,Vector & MODPAR, char ** sipffilename,ComplexVector & u1,float & delta, ComplexMatrix & est)
The meaning of the symbols is as follows:
on input |tn| transition-number sign(tn) >0 standard, <0 routine should do some printout to stdout for user information MODPAR Vector with Parameters read in single ion property file sipffilename file name of the single ion parameter file g_J Lande factor T Temperature[K] Hxc vector of exchange field [meV] (can be n-dimensional, for a set of n operators) Hext external magnetic field [T] est eigenstate matrix (initialized by estates) it should/may also contain population numbers of the states (imaginary part of row 0) and eigenvalues (real part of row 0) with values set by the most recent call for this ion (use of this matrix is optional) u1(1) ninit + i pinit (from mcdisp options -ninit and -pinit) delta upper boundary for transition energy (meV) to be considered (from mcdisp option -maxE) on output int total number of transitions delta transition energy [meV] u1 vector u1=<-|Ialpha-<Ialpha>|+>sqrt((p- - p+)) note that as in Icalc the single ion momentum vector <-|I|+> (n- dimensional with n>=1) may be an arbitrary set of operatorsThe module function must perform the following tasks:
Martin Rotter 2017-01-10