Similarly ''going beyond'' dipolar approximation in the program mcdisp can be done with module functions dmq1 and estates. The input of dmq1 has similar arguments as du1calc, but as additional argument an orientation of the scattering vector, output should be a corresponding vector . Here are the cartesian components of the scattering operator. dmq1 is called many times, for every scattering vector. In order to do an efficient calculation the eigenstates should be calculated only once, this is the task of function estates (see above).
The format to be used is:
extern "C" int dmq1(int & tn,double & th,double & ph,double J0, double & J2, double & J4, double & J6,ComplexMatrix & est,double & T, ComplexVector & mq1, float & maxE)
The meaning of the symbols is as follows:
on input |tn| transition-number sign(tn) >0 standard with printouts for user information, <0 routine should omit any printout th polar angle theta of the scattering vector Q (angle with the axb axis=c axis) in rad ph polar angle phi of the scattering vector Q (angle with bx(axb)=a in the projection into the bx(axb),b plane = angle with a in the projection into the ab plane) in rad J0,J2,J4,J6 form factor functions <jn(Q)> est eigenstate matrix (as calculated by estates), it should also contain population numbers of the states (row 0) T Temperature[K] mq1(1) ninit + i pinit (from mcdisp options -ninit and -pinit) maxE maximum transition energy (from mcdisp option maxE) on output int total number of transitions mq1 vector mq(alpha)=<-|-2Qalpha|+>sqrt(p- - p+) Note on Qalpha Cartesian components of the scattering operator Qalpha, alpha=1,2,3=a,b,c according to Lovesey Neutron Scattering equation 6.87b scattering operator is given in spherical coordinates Q-1,Q0,Q+1 (introduced as described above on input of th and ph) these are related to euclidean components by 11.123 Q1=Qbx(axb) Q2=Qb Q3=Qaxb the orbital and spin contributions can be given as separate components according to Lovesey Neutron Scattering equations 11.55 and 11.71 (the spin part 11.71 has to be divided by 2), i.e. <-|QSa,b,c|+>= =<-|sum_i exp(i k ri) s_(a,b,c)|+> /2 as defined by 11.71 / 2 <-|QLa,b,c|+>= =<-|sum_i exp(i k ri) (-(k x grad_i)_(a,b,c)/|k|)|+> as defined by 11.54 /(-|k|) thus for k=0 <QS>=<S>/2 and <QL>=<L>/2 Q=2QS+QL, M(Q)=Q/(-2muB)=mq1/muB
The module function must perform the following tasks:
Martin Rotter 2017-01-10