Moessfit/Docu/_moesscalc_8h_source.html

     #ifndef MOESSCALC_H

 #define MOESSCALC_H

 #define DegRad 0.01745329251994329576923690768489

 #define RadDeg 57.295779513082320876798154814105


 struct quadratic_params

 {

 double a, b, c;

 };


 /* Calculation of energy levels and transition propabilities:

     all values in mm/s!

 */

 #include <QtGlobal>

 #include <QMessageBox>

 #include <QProgressDialog>

 #include <gsl/gsl_vector.h>

 #include <gsl/gsl_complex.h>

 #include <gsl/gsl_complex_math.h>

 #include <gsl/gsl_eigen.h>

 #include <gsl/gsl_integration.h>

 #include <gsl/gsl_math.h>

 #include <gsl/gsl_matrix.h>

 #include <gsl/gsl_linalg.h>

 #include <gsl/gsl_blas.h>

 #include <gsl/gsl_multifit_nlin.h>

 #include <gsl/gsl_multimin.h>

 #include <gsl/gsl_multiroots.h>

 #include <gsl/gsl_roots.h>

 #include <gsl/gsl_sf.h>

 #include <gsl/gsl_sort_vector.h>

 #include <gsl/gsl_cdf.h>

 #include <gsl/gsl_rng.h>

 #include <gsl/gsl_const_mksa.h>

 #include <stdlib.h>

 #include "plot2D.h"

 #include <cmath>

 #include <QTime>


 typedef struct LeCearContainer{

     gsl_matrix *M;

     gsl_matrix *D0;

     gsl_matrix *D1;

     gsl_matrix *A;

     gsl_vector *S;

     int steps;

     double lambda;

     double count;

 }LeCearContainer;


 enum alphamode{decrease_in,decrease_out,increase_out, increase_in,

                initialize, exceed_aim};


 class MoessCalc{

     public:

         MoessCalc();

         ~MoessCalc();

         void calc();

         double get_Egamma(int f, int i);

         double Vzz_mms(double Vzz);

         double get_dv_Douplett();


         double I(double beta, double gamma, int f, int i);


         void I(double beta, double gamma, double alpha, int f, int i,

                double* Int, double* phi, double* xi);


         double Idiag(double beta, int f, int i);

         double I(int f, int i);

         double f_lorenz(double x, double dx,double x0,double I);

         double f_lorenz_fast(double x, double invdx,double x0,double I);

         void get_SC_spectrum(double *I, int cc , double* v, double* p);

         void get_Powder_spectrum(double *I, int cc , double* v, double* p);

         void get_SrcFld_spectrum(double *I, int cc , double* v, double* p);

         void get_fm_Powder_spectrum(double *I, int cc , double* v, double* p);

         void get_afm_Powder_spectrum(double *I, int cc , double* v, double* p);

         void get_PseudoVoigt_profile(double *I, int cc , double* v, double* p);

         void get_FeCal_spectrum(double *I, int cc , double* v, double* p,

                                 double U);


         void get_Dyn_spectrum(double *I, int cc , double* v, double* p);


         void get_MLR_spectrum(double *I, int cc , double* v, double* p);

         void get_DynDiagDiag_spectrum(double *I, int cc , double* v, double* p);

         void get_DynDiagDiagDiag_spectrum(double *I, int cc , double* v, double* p);

         void add_noise(double *I, int cc);

         void get_FeCaltriang_spectrum(double *I, int cc , double* v, double* p,

                                 double U);

         void get_FeAs_spectrum(double *I, int cc , double* v, double* p);


         void SimpleInvert(double* x, double *y, int count, int steps,

                           double **Mspec, double* rho);


         double baseline(double* x,double* y,int count,

                       double* Baseline,double* Face,

                       double bperx, double omega,

                       double** rho,double** rhox, int *rhosteps, double* INew);


         void MEM_Cambridge(double**M0, double* rho, double* rhoerr, double *y,

                            double I0, int steps, int cc, double stepsize,

                            int MaxIterations, double MaxLambda,

                            double MaxDif, double status[5]);


         void HesseRuebartsch(double**M0, double* rho, double *y,

                              int steps, int cc, double smooth);


         void LeCear(double**M0, double* rho, double *y,

                     int steps, int cc, double smooth);

         double dv_Debye(double T, double TD, double Meff);

         double Abs_Debye(double T, double TD, double Meff);


         double sWave_SuperfluidDensity(double SF0, double Tc, double T,

                                        double delta0);


         double Hc2_WHH(double T, double Tc, double dHc2dT, double alpha,

                        double lambdaSO);


         double OrderParameterDistr(double T, double Tn, double sigma,

                                    double alpha, double beta);

         double errorfunction(double arg);


         void TransmissionIntegral(double *SHI,double *v, int count,

                                   double A, double I0, double ta,

                                   double omegasrc, double omegaabs, double fr);


         void afm_flipflop(double Bex, double BJ, double BA,  double zeta,

                           double* theta1, double*theta2);

         void fm_flip(double Bex, double BA,  double zeta, double* theta1);

     private:

         void fill_V();

         void set_parameters(double B, double Vzz,double theta, double phi,

                             double eta);

         gsl_matrix_complex *V0;

         gsl_matrix_complex *V1;

         gsl_matrix_complex *C0;

         gsl_matrix_complex *C1;


         void SolveTridiagSys(gsl_matrix_complex* M, gsl_vector_complex* X,

                              gsl_vector_complex* b);


         double B;

         double Vzz;

         double theta;

         double phi;

         double eta;

         double I0;

         double E0[2],E1[4];


         double a;


         double b;


         double b0;

         int firstcalc;


         void init();


         double c,mun,Egamma,Q,g12,g32,Runi,Erec,kbolz,hbar_c_over_Egamma;


         void T_sigma(double *SHI,double *v, int count,

                      double A, double I0, double* OneMinusT,

                      double ta, double omegasrc, double omegaabs);


         int steps;

         int count;

         gsl_vector *dchi2;

         gsl_matrix *d2chi2;

         gsl_vector *dS;

         gsl_matrix *d2S;

         gsl_vector *yS;

         gsl_vector *chi;

         gsl_vector *P;

         gsl_vector *vtemp;

         gsl_matrix  *M;

         double cangle;

         double cdif;

         double lagrange;

         double Pstepmax;

         void MEM_init(double**M, double *y);

         void MEM_free();

         void MEM_calc_derivatives();

         void MEM_calc_diff();

         // now specific Cambridge algorithm content follows

         int ssEWc;

         gsl_vector *e[4];

         gsl_vector *eON[4];

         gsl_vector *ssEW;

         gsl_matrix *g;

         gsl_matrix *ssg;

         gsl_matrix *ssEV;

         gsl_matrix *ssM;

         gsl_matrix  *MEV;

         gsl_vector *MEW;

         void MEM_Cambridge_create_subspace();

         void MEM_Cambridge_free_subspace();

         void MEM_Cambridge_calc_step();

         void MEM_error_analysis(double* rho, double *rhoerror, double lambda);

         double MEM_Cambridge_lamda();

         double MEM_Cambridge_chi2();

         void MEM_Cambridge_tune_lambda(double* rho, double MaxLambda,

                                        double status[5]);


         void fitParaboloid(double** r, double* y, int N,int dim,

                            double* result, double* errors);

         double sum(double **x, int N, int dim, int* indeces);


         gsl_eigen_hermv_workspace * ws1;

         gsl_vector *eval1;

         gsl_eigen_hermv_workspace * ws0;

         gsl_vector *eval0;


         gsl_complex c12m12[2];

         gsl_complex c12p12[2];

         gsl_complex c32m32[4];

         gsl_complex c32m12[4];

         gsl_complex c32p12[4];

         gsl_complex c32p32[4];


         gsl_complex Km[2][4];

         gsl_complex K0[2][4];

         gsl_complex Kp[2][4];

 };

 double Hafm_f(const gsl_vector * x, void * params );

 void Hafm_df(const gsl_vector * x, void * params, gsl_vector * g );

 void Hafm_fdf(const gsl_vector * x, void * params,double * f, gsl_vector *g);


 double Hfm_f(const gsl_vector * x, void * params );

 void Hfm_df(const gsl_vector * x, void * params, gsl_vector * g );

 void Hfm_fdf(const gsl_vector * x, void * params,double * f, gsl_vector *g);


 #endif // MOESSCALC_H

MoessCalc::f_lorenz
double f_lorenz(double x, double dx, double x0, double I)
Lorentz functions I/(pi*dx)*1/(1+((x-x0)/dx)^2)
Definition: Moesscalc.cpp:123

MoessCalc::LeCear
void LeCear(double **M0, double *rho, double *y, int steps, int cc, double smooth)
Hesse Ruebartsch, but restricted to positive weights.
Definition: Moesscalc.cpp:371

MoessCalc::calc
void calc()
fill Hamiltonian, solve and precalculate transition propabilities
Definition: Moesscalc.cpp:36

quadratic_params
Definition: Moesscalc.h:6

MoessCalc::errorfunction
double errorfunction(double arg)
Gaussian error function f(x)=2/sqrt(pi)*int(0,x)[exp(-a^2)]da.
Definition: Moesscalc.cpp:2512

MoessCalc::MEM_Cambridge
void MEM_Cambridge(double **M0, double *rho, double *rhoerr, double *y, double I0, int steps, int cc, double stepsize, int MaxIterations, double MaxLambda, double MaxDif, double status[5])
Maximum Entroy method using Cambridge algorithm to track MEM path.
Definition: Moesscalc.cpp:761

MoessCalc::Vzz_mms
double Vzz_mms(double Vzz)
transform V/Angstroem^2 into mm/s at axialsymmetric field gradient
Definition: Moesscalc.cpp:1125

MoessCalc
calculation of moessbauer spectra
Definition: Moesscalc.h:65

MoessCalc::get_FeAs_spectrum
void get_FeAs_spectrum(double *I, int cc, double *v, double *p)
calculates FeAs spectrum (Europhys. Lett., 9 (l), pp. 87-92 (1989))
Definition: Moesscalc.cpp:2557

MoessCalc::Abs_Debye
double Abs_Debye(double T, double TD, double Meff)
Debye Waller factor in Debye approximation.
Definition: Moesscalc.cpp:2334

MoessCalc::get_FeCal_spectrum
void get_FeCal_spectrum(double *I, int cc, double *v, double *p, double U)
iron calibrations, recalculates sin-velocity using monitur voltage U
Definition: Moesscalc.cpp:1808

MoessCalc::get_dv_Douplett
double get_dv_Douplett()
get current quadrupol splitting in mm/s
Definition: Moesscalc.cpp:167

MoessCalc::get_afm_Powder_spectrum
void get_afm_Powder_spectrum(double *I, int cc, double *v, double *p)
antiferromagnet in transverse field spetrum
Definition: Moesscalc.cpp:1554

MoessCalc::get_fm_Powder_spectrum
void get_fm_Powder_spectrum(double *I, int cc, double *v, double *p)
ferromagnet in transverse field spectrum
Definition: Moesscalc.cpp:1479

MoessCalc::fm_flip
void fm_flip(double Bex, double BA, double zeta, double *theta1)
see afm_fliflop, but without antiferromagnetic coupling
Definition: Moesscalc.cpp:1636

MoessCalc::get_SC_spectrum
void get_SC_spectrum(double *I, int cc, double *v, double *p)
single crystal spectrum, static Hamiltonian
Definition: Moesscalc.cpp:1386

MoessCalc::afm_flipflop
void afm_flipflop(double Bex, double BJ, double BA, double zeta, double *theta1, double *theta2)
calculates tilting of antiferromagnetic (afm) moments in field
Definition: Moesscalc.cpp:1669

MoessCalc::get_FeCaltriang_spectrum
void get_FeCaltriang_spectrum(double *I, int cc, double *v, double *p, double U)
iron calibrations, recalculates triangular-velocity
Definition: Moesscalc.cpp:1843

MoessCalc::add_noise
void add_noise(double *I, int cc)
adds gaussian noise to spectrum I with standard deviation sqrt(I)
Definition: Moesscalc.cpp:320

MoessCalc::get_DynDiagDiagDiag_spectrum
void get_DynDiagDiagDiag_spectrum(double *I, int cc, double *v, double *p)
Fast Blume Jones for three states with diagonal Hamiltonian.
Definition: Moesscalc.cpp:2233

MoessCalc::get_MLR_spectrum
void get_MLR_spectrum(double *I, int cc, double *v, double *p)
multi level relaxation model, asuming a potential barrier
Definition: Moesscalc.cpp:2102

MoessCalc::f_lorenz_fast
double f_lorenz_fast(double x, double invdx, double x0, double I)
Lorentz functions I*invdx/((1+((x-x0)*invdx)^2)*M_PI)
Definition: Moesscalc.cpp:127

MoessCalc::get_Dyn_spectrum
void get_Dyn_spectrum(double *I, int cc, double *v, double *p)
Blume-Jones model with arbitrary number of intermediate states.
Definition: Moesscalc.cpp:1878

MoessCalc::Idiag
double Idiag(double beta, int f, int i)
transition propabilities for a diagonal hamitonian
Definition: Moesscalc.cpp:306

MoessCalc::sWave_SuperfluidDensity
double sWave_SuperfluidDensity(double SF0, double Tc, double T, double delta0)
superfluid density in s-wave symmetry
Definition: Moesscalc.cpp:2357

MoessCalc::OrderParameterDistr
double OrderParameterDistr(double T, double Tn, double sigma, double alpha, double beta)
order parameter temperature dependence
Definition: Moesscalc.cpp:2526

MoessCalc::get_DynDiagDiag_spectrum
void get_DynDiagDiag_spectrum(double *I, int cc, double *v, double *p)
Fast Blume Jones for two states with diagonal Hamiltonian.
Definition: Moesscalc.cpp:2023

MoessCalc::I
double I(double beta, double gamma, int f, int i)
Transition propability from i to f in crystal geometry.
Definition: Moesscalc.cpp:170

MoessCalc::get_SrcFld_spectrum
void get_SrcFld_spectrum(double *I, int cc, double *v, double *p)
static Hamiltonian with source in field
Definition: Moesscalc.cpp:1416

MoessCalc::get_Egamma
double get_Egamma(int f, int i)
get Transition Energy from initial state i to final State f
Definition: Moesscalc.cpp:300

MoessCalc::baseline
double baseline(double *x, double *y, int count, double *Baseline, double *Face, double bperx, double omega, double **rho, double **rhox, int *rhosteps, double *INew)
determination of baseline and absorption area
Definition: Moesscalc.cpp:571

MoessCalc::HesseRuebartsch
void HesseRuebartsch(double **M0, double *rho, double *y, int steps, int cc, double smooth)
Hesse Ruebartsch parameter distribution.
Definition: Moesscalc.cpp:478

MoessCalc::TransmissionIntegral
void TransmissionIntegral(double *SHI, double *v, int count, double A, double I0, double ta, double omegasrc, double omegaabs, double fr)
Convolution of source line with absorber spectrum.
Definition: Moesscalc.cpp:2381

MoessCalc::SimpleInvert
void SimpleInvert(double *x, double *y, int count, int steps, double **Mspec, double *rho)
Hesse Ruebartsch without smoothing parameter.
Definition: Moesscalc.cpp:1329

MoessCalc::get_Powder_spectrum
void get_Powder_spectrum(double *I, int cc, double *v, double *p)
powder spectrum, static Hamiltonian
Definition: Moesscalc.cpp:1779

LeCearContainer
parameters to execute GSL fitting of parameter distribution
Definition: Moesscalc.h:42

MoessCalc::Hc2_WHH
double Hc2_WHH(double T, double Tc, double dHc2dT, double alpha, double lambdaSO)
Werthamer-Helfand-Honenberg (WHH) model for upper critial field.
Definition: Moesscalc.cpp:2470

MoessCalc::dv_Debye
double dv_Debye(double T, double TD, double Meff)
quadratic dopplereffect in Debye approximation
Definition: Moesscalc.cpp:2328