diff --git a/cleedpy/cleed/original_test_cleed.c b/cleedpy/cleed/original_test_cleed.c
new file mode 100644
index 0000000..ee0f6ad
--- /dev/null
+++ b/cleedpy/cleed/original_test_cleed.c
@@ -0,0 +1,573 @@
+/*********************************************************************
+GH/05.10.00
+  file contains functions:
+
+  main
+     Main program for LEED calculations (only for bravaislayer)
+
+Changes:
+
+GH/05.10.00 - early return option (-e).
+
+
+*********************************************************************/
+
+#include <stdio.h>
+#include <string.h>
+
+#include "gh_stddef.h"
+#include "leed.h"
+
+
+
+/*
+#define CONTROL_X
+*/
+#define CONTROL_FLOW
+
+
+#define CONTROL_IO
+#define CONTROL
+#define WARNING
+#define ERROR
+
+#define CTR_NORMAL       998
+#define CTR_EARLY_RETURN 999
+
+/*======================================================================*/
+
+main(int argc, char *argv[])
+
+/*********************************************************************
+ Perform a LEED calculation for anisotropic vibrations a general case
+
+ INPUT:
+
+ DESIGN:
+
+*********************************************************************/
+{
+struct cryst_str *bulk;
+struct cryst_str *over;
+struct phs_str *phs_shifts;
+struct beam_str *beams_all;
+struct beam_str *beams_out;
+struct beam_str *beams_now;
+struct beam_str *beams_set;
+struct var_str *v_par;
+struct eng_str *eng;
+
+mat Tpp,   Tmm,   Rpm,   Rmp;
+mat Tpp_s, Tmm_s, Rpm_s, Rmp_s;
+mat R_bulk, R_tot;
+mat Amp;
+
+int ctr_flag;
+int i_c, i_arg;
+int n_beams_now, n_beams_set;
+int i_set, n_set, offset;
+int i_layer;
+
+real energy;
+real vec[4];
+
+char linebuffer[STRSZ];
+
+char bul_file[STRSZ];                 /* input/output files */
+char par_file[STRSZ];
+char pro_name[STRSZ];
+char res_file[STRSZ];
+
+FILE *pro_stream;
+FILE *res_stream;
+
+  Tpp   =  Tmm   =  Rpm   =  Rmp   = NULL;
+  Tpp_s =  Tmm_s =  Rpm_s =  Rmp_s = NULL;
+  R_bulk = R_tot = NULL;
+  Amp = NULL;
+
+  bulk = over = NULL;
+  phs_shifts  = NULL;
+  beams_all   = NULL;
+  beams_now   = NULL;
+  beams_set   = NULL;
+  beams_out   = NULL;
+  v_par = NULL;
+  eng   = NULL;
+
+
+/*********************************************************************
+  Preset parameters (file names) set by arguments
+*********************************************************************/
+
+  ctr_flag = CTR_NORMAL;
+
+  strncpy(bul_file,"---", STRSZ);
+
+  strncpy(par_file,"---", STRSZ);
+  strncpy(res_file,"leed.res", STRSZ);
+  strncpy(pro_name,"leed.pro", STRSZ);
+
+/*********************************************************************
+  Decode arguments:
+
+    -b <bul_file> - (optional input file) bulk and non-geometrical
+                    parameters.
+    -i <par_file> - (mandatory input file) overlayer parameters of all
+                    parameters (if bul_file does not exist).
+    -o <res_file> - (output file) IV output.
+*********************************************************************/
+
+  for (i_arg = 1; i_arg < argc; i_arg++)
+  {
+    if(*argv[i_arg] != '-')
+    {
+#ifdef ERROR
+      fprintf(STDERR,"*** error (LEED_TEMP):\tsyntax error:\n");
+      fprintf(STDERR,"\tusage: \tleed -i <par_file> -o <res_file>");
+      fprintf(STDERR," [-b <bul_file> -e]\n");
+#endif
+      exit(1);
+    }
+    else
+    {
+
+/* Read parameter input file */
+      if(strncmp(argv[i_arg], "-b", 2) == 0)
+      {
+        i_arg++;
+        strncpy(bul_file, argv[i_arg], STRSZ);
+      } /* -b */
+
+/* Read parameter input file */
+      if(strncmp(argv[i_arg], "-i", 2) == 0)
+      {
+        i_arg++;
+        strncpy(par_file, argv[i_arg], STRSZ);
+      } /* -i */
+
+/* Read and open results file */
+      if(strncmp(argv[i_arg], "-o", 2) == 0)
+      {
+        i_arg++;
+        strncpy(res_file, argv[i_arg], STRSZ);
+        if ((res_stream = fopen(res_file,"w")) == NULL)
+        {
+#ifdef ERROR
+          fprintf(STDERR,
+          "*** error (LEED_TEMP): could not open output file \"%s\"\n",
+          res_file);
+#endif
+          exit(1);
+        }
+      }  /* -o */
+
+/* Read parameter input file */
+      if(strncmp(argv[i_arg], "-e", 2) == 0)
+      {
+        ctr_flag = CTR_EARLY_RETURN;
+      } /* -e */
+
+
+    }  /* else */
+  }  /* for i_arg */
+
+/*********************************************************************
+  Check arguments:
+  - check existence of par_file.
+  - if bul_file is not specified, use par_file instead.
+  - check existence of res_file.
+*********************************************************************/
+
+  if(strncmp(par_file, "---", 3) == 0)
+  {
+#ifdef ERROR
+    fprintf(STDERR,
+    "*** error (LEED_TEMP): no parameter input file (option -i) specified\n");
+#endif
+    exit(1);
+  }
+
+  if(strncmp(bul_file, "---", 3) == 0)
+  {
+    strncpy(bul_file, par_file, STRSZ);
+  }
+
+  if(strncmp(res_file, "leed.res", 8) == 0)
+  {
+#ifdef WARNING
+    fprintf(STDWAR,
+            "* warning (LEED_TEMP): no output file (option -o) specified\n");
+    fprintf(STDWAR,"\toutput will be written to file \"%s\"\n", res_file);
+#endif
+
+    if ((res_stream = fopen(res_file,"w")) == NULL)
+    {
+#ifdef ERROR
+      fprintf(STDERR,
+      "*** error (LEED_TEMP): could not open output file \"%s\"\n",
+      res_file);
+#endif
+     exit(1);
+    }
+  }
+
+/*********************************************************************
+  Read input parameters
+*********************************************************************/
+
+  inp_rdbul_nd(&bulk, &phs_shifts, bul_file);
+  inp_rdpar(&v_par, &eng, bulk, bul_file);
+  inp_rdovl_nd(&over, &phs_shifts, bulk, par_file);
+  n_set = bm_gen(&beams_all, bulk, v_par, eng->fin);
+
+  inp_showbop(bulk, over, phs_shifts);
+
+  if( ctr_flag == CTR_EARLY_RETURN )
+  {
+    fprintf(STDCTR, "(LEED_TEMP): EARLY RETURN \n");
+    exit(0);
+  }
+
+  out_head (bulk, res_stream);
+  out_bmlist(&beams_out, beams_all, eng, res_stream);
+
+/*********************************************************************
+ Prepare some often used parameters.
+*********************************************************************/
+
+  mk_cg_coef (2*v_par->l_max);
+  mk_ylm_coef(2*v_par->l_max);
+
+#ifdef CONTROL
+  fprintf(STDCTR, "(LEED_TEMP): E_ini = %.1f, E_fin = %.1f, E_stp %.1f\n",
+          eng->ini*HART, eng->fin*HART, eng->stp*HART);
+
+  fprintf(STDCTR, "(LEED_TEMP): n_set = %d\n", n_set);
+#endif
+
+/*********************************************************************
+ Energy Loop
+*********************************************************************/
+
+  for( energy = eng->ini; energy < eng->fin + E_TOLERANCE; energy += eng->stp)
+  {
+    pc_update(v_par, phs_shifts, energy);
+    n_beams_now = bm_select(&beams_now, beams_all, v_par, bulk->dmin);
+
+#ifdef CONTROL
+    fprintf(STDCTR, "(LEED_TEMP):\n\t => E = %.1f eV (%d beams used) <=\n\n",
+              v_par->eng_v*HART, n_beams_now);
+#endif
+
+
+/*********************************************************************
+  BULK:
+  Loop over beam sets
+
+  Create matrix R_bulk that will eventually contain the bulk
+  reflection matrix
+*********************************************************************/
+    R_bulk = matalloc(R_bulk, n_beams_now, n_beams_now, NUM_COMPLEX);
+    for(offset = 1, i_set = 0; i_set < n_set; i_set ++)
+    {
+      n_beams_set = bm_set(&beams_set, beams_now, i_set);
+
+/*********************************************************************
+    Loop over periodic bulk layers
+*********************************************************************/
+
+    /**********************************************************
+     Compute scattering matrices for bottom-most bulk layer:
+     - single Bravais layer or composite layer
+    **********************************************************/
+
+#ifdef CONTROL_FLOW
+      fprintf(STDCTR, "(LEED_TEMP periodic): bulk layer %d/%d, set %d/%d\n",
+                        0, bulk->nlayers - 1, i_set, n_set - 1);
+#endif
+
+      if( (bulk->layers + 0)->natoms == 1)
+      {
+        ms_bravl_nd( &Tpp, &Tmm, &Rpm, &Rmp,
+                     v_par, (bulk->layers + 0), beams_set);
+      }
+      else
+      {
+        ms_compl_nd( &Tpp, &Tmm, &Rpm, &Rmp,
+                     v_par, (bulk->layers + 0), beams_set);
+      }
+
+#ifdef CONTROL_X
+      fprintf(STDCTR, "(LEED_TEMP): after ms_bravl_nd: Tpp:");
+      matshow(Tpp);
+      fprintf(STDCTR, "(LEED_TEMP): after ms_bravl_nd: Tmm:");
+      matshow(Tmm);
+      fprintf(STDCTR, "(LEED_TEMP): after ms_bravl_nd: Rpm:");
+      matshow(Rpm);
+      fprintf(STDCTR, "(LEED_TEMP): after ms_bravl_nd: Rmp:");
+      matshow(Rmp);
+#endif
+
+    /**********************************************************
+      Loop over the other bulk layers
+    **********************************************************/
+
+      for(i_layer = 1;
+          ( (bulk->layers+i_layer)->periodic == 1) &&
+          (i_layer < bulk->nlayers);
+          i_layer ++)
+      {
+#ifdef CONTROL_FLOW
+        fprintf(STDCTR, "(LEED_TEMP periodic): bulk layer %d/%d, set %d/%d\n",
+                        i_layer, bulk->nlayers - 1, i_set, n_set - 1);
+#endif
+
+    /**************************************************************
+      Compute scattering matrices R/T_s for a single bulk layer
+       - single Bravais layer or composite layer
+    ***************************************************************/
+
+        if( (bulk->layers + i_layer)->natoms == 1)
+        {
+          ms_bravl_nd ( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
+                        v_par, (bulk->layers + i_layer), beams_set);
+        }
+        else
+        {
+          ms_compl_nd( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
+                       v_par, (bulk->layers + i_layer), beams_set);
+        }
+
+    /***************************************************************************
+       Add the single layer matrices to the rest by layer doubling
+       - inter layer vector is the vector between layers
+         (i_layer - 1) and (i_layer):
+         (bulk->layers + i_layer)->vec_from_last
+    ****************************************************************************/
+#ifdef CONTROL_FLOW
+        fprintf(STDCTR,
+                "(LEED_TEMP): before ld_2lay vec_from...(%.2f %.2f %.2f)\n",
+                       (bulk->layers + i_layer)->vec_from_last[1] * BOHR,
+                       (bulk->layers + i_layer)->vec_from_last[2] * BOHR,
+                       (bulk->layers + i_layer)->vec_from_last[3] * BOHR);
+#endif
+
+        ld_2lay( &Tpp,  &Tmm,  &Rpm,  &Rmp,
+                 Tpp,   Tmm,   Rpm,   Rmp,
+                 Tpp_s, Tmm_s, Rpm_s, Rmp_s,
+                 beams_set, (bulk->layers + i_layer)->vec_from_last);
+
+      } /* for i_layer (bulk) */
+
+   /*********************************************************************
+      Layer doubling for all periodic bulk layers until convergence is
+      reached:
+       - inter layer vector is (bulk->layers + 0)->vec_from_last
+   **********************************************************************/
+#ifdef CONTROL_FLOW
+      fprintf(STDCTR, "(LEED_TEMP): before ld_2n vec_from...(%.2f %.2f %.2f)\n",
+                      (bulk->layers + 0)->vec_from_last[1] * BOHR,
+                      (bulk->layers + 0)->vec_from_last[2] * BOHR,
+                      (bulk->layers + 0)->vec_from_last[3] * BOHR);
+#endif
+
+      Rpm = ld_2n( Rpm, Tpp, Tmm, Rpm, Rmp,
+                   beams_set, (bulk->layers + 0)->vec_from_last);
+
+   /*******************************************************************
+     Compute scattering matrices for top-most bulk layer if it is
+     not periodic.
+      - single Bravais layer or composite layer
+   **********************************************************************/
+
+      if( i_layer == bulk->nlayers - 1 )
+      {
+#ifdef CONTROL_FLOW
+        fprintf(STDCTR,
+                "(LEED_TEMP not periodic): bulk layer %d/%d, set %d/%d\n",
+                i_layer, bulk->nlayers - 1, i_set, n_set - 1);
+#endif
+
+        if( (bulk->layers + i_layer)->natoms == 1)
+        {
+          ms_bravl_nd( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
+                    v_par, (bulk->layers + i_layer), beams_set);
+        }
+        else
+        {
+          ms_compl_nd( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
+                       v_par, (bulk->layers + i_layer), beams_set);
+        }
+
+    /**************************************************************************
+       Add the single layer matrices of the top-most layer to the rest
+       by layer doubling:
+       - inter layer vector is the vector between layers
+         (i_layer - 1) and (i_layer):
+         (bulk->layers + i_layer)->vec_from_last
+    ***************************************************************************/
+
+        Rpm = ld_2lay_rpm(Rpm, Rpm, Tpp_s, Tmm_s, Rpm_s, Rmp_s,
+                          beams_set, (bulk->layers + i_layer)->vec_from_last);
+
+      }  /* if( i_layer == bulk->nlayers - 1 ) */
+
+   /*******************************************************
+     Insert reflection matrix for this beam set into R_bulk.
+   ********************************************************/
+
+      R_bulk = matins(R_bulk, Rpm, offset, offset);
+      offset += n_beams_set;
+
+   /*************************
+     Write cpu time to output
+   **************************/
+
+      sprintf(linebuffer,"(LEED_TEMP): bulk layers set %d, E = %.1f",
+              i_set, energy*HART);
+      cpu_time(STDCPU,linebuffer);
+    }  /* for i_set */
+
+/*********************************************************************
+  OVERLAYER
+  Loop over all overlayer layers
+*********************************************************************/
+
+    for(i_layer = 0; i_layer < over->nlayers; i_layer ++)
+    {
+#ifdef CONTROL_FLOW
+      fprintf(STDCTR, "(LEED_TEMP): overlayer %d/%d\n", i_layer, over->nlayers - 1);
+#endif
+   /***********************************************************
+     Calculate scattering matrices for a single overlayer layer
+      - only single Bravais layer
+   ************************************************************/
+
+      if( (over->layers + i_layer)->natoms == 1)
+      {
+        ms_bravl_nd( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
+                     v_par, (over->layers + i_layer), beams_now);
+      }
+      else
+      {
+        ms_compl_nd( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
+                     v_par, (over->layers + i_layer), beams_now);
+      }
+
+#ifdef CONTROL_X
+ fprintf(STDCTR, "\n(LEED_TEMP):overlayer %d  ...\n",i_layer);
+ fprintf(STDCTR, "\n(LEED_TEMP): Tpp:\n");
+ matshowabs(Tpp_s);
+ fprintf(STDCTR, "\n(LEED_TEMP): Tmm:\n");
+ matshowabs(Tmm_s);
+ fprintf(STDCTR, "\n(LEED_TEMP): Rpm:\n");
+ matshowabs(Rpm_s);
+ fprintf(STDCTR, "\n(LEED_TEMP): Rmp:\n");
+ matshowabs(Rmp_s);
+#endif
+
+  /****************************************************************
+     Add the single layer matrices to the rest by layer doubling:
+     - if the current layer is the bottom-most (i_layer == 0),
+       the inter layer vector is calculated from the vectors between
+       top-most bulk layer and origin
+       ( (bulk->layers + nlayers)->vec_to_next )
+       and origin and bottom-most overlayer
+       (over->layers + 0)->vec_from_last.
+
+     - inter layer vector is the vector between layers
+       (i_layer - 1) and (i_layer): (over->layers + i_layer)->vec_from_last
+  **********************************************************************/
+
+      if (i_layer == 0)
+      {
+        for(i_c = 1; i_c <= 3; i_c ++)
+        {
+          vec[i_c] = (bulk->layers + bulk->nlayers - 1)->vec_to_next[i_c]
+                     + (over->layers + 0)->vec_from_last[i_c];
+        }
+
+#ifdef CONTROL_FLOW
+        fprintf(STDCTR,
+                "(LEED):over0 before ld_2lay_rpm vec..(%.2f %.2f %.2f)\n",
+                vec[1] * BOHR,vec[2] * BOHR, vec[3] * BOHR);
+#endif
+
+        R_tot = ld_2lay_rpm(R_tot, R_bulk, Tpp_s, Tmm_s, Rpm_s, Rmp_s,
+                            beams_now, vec);
+      }
+      else
+      {
+#ifdef CONTROL_FLOW
+        fprintf(STDCTR,
+                "(LEED):over%d  before ld_2lay_rpm vec..(%.2f %.2f %.2f)\n",
+                i_layer,(over->layers + i_layer)->vec_from_last[1] * BOHR,
+                        (over->layers + i_layer)->vec_from_last[2] * BOHR,
+                        (over->layers + i_layer)->vec_from_last[3] * BOHR);
+#endif
+
+        R_tot = ld_2lay_rpm(R_tot, R_tot, Tpp_s, Tmm_s, Rpm_s, Rmp_s,
+                          beams_now, (over->layers + i_layer)->vec_from_last);
+      }
+
+   /**************************
+     Write cpu time to output
+   **************************/
+
+      sprintf(linebuffer,"(LEED): overlayer %d, E = %.1f",
+              i_layer, energy * HART);
+      cpu_time(STDCPU,linebuffer);
+
+    }  /* for i_layer (overlayer) */
+
+/*********************************************
+   Add propagation towards the potential step.
+**********************************************/
+
+    vec[1] = vec[2] = 0.;
+    vec[3] = 1.25 / BOHR;
+
+/********************************************
+    No scattering at pot. step
+********************************************/
+
+    Amp = ld_potstep0(Amp, R_tot, beams_now, v_par->eng_v, vec);
+    out_int(Amp, beams_now, beams_out, v_par, res_stream);
+
+/********************************************
+    Write cpu time to output
+********************************************/
+
+    sprintf(linebuffer,"  %.1f   %d  ",energy * HART,n_beams_now);
+    cpu_time(STDWAR,linebuffer);
+
+
+  } /* end of energy loop */
+
+
+#ifdef CONTROL_IO
+  fprintf(STDCTR, "(LEED): end of energy loop: close files\n");
+#endif
+
+  fclose(res_stream);
+
+#ifdef CONTROL
+  fprintf(STDCTR, "\n\n(LEED):\tCORRECT TERMINATION");
+#endif
+
+/********************************************
+    Write cpu time to output
+********************************************/
+
+  cpu_time(STDCPU,"");
+
+/********************************************
+    set exit status explicitly
+********************************************/
+
+  printf("The original code is working fine.\n");
+
+  exit(0);
+
+} /* end of main */
diff --git a/cleedpy/cleed/src/leed.c b/cleedpy/cleed/src/leed.c
new file mode 100644
index 0000000..7e02eb9
--- /dev/null
+++ b/cleedpy/cleed/src/leed.c
@@ -0,0 +1,237 @@
+#include "leed.h"
+
+real ** leed(
+    struct cryst_str * bulk,
+    struct cryst_str *over,
+    struct phs_str *phs_shifts,
+    int energy_list_size,
+    real *energy_list,
+    struct var_str *v_par,
+    FILE *res_stream
+    ){
+
+    struct beams_str * beams_now=NULL;
+    struct beams_str * beams_set=NULL;
+    struct beam_str * beams_out=NULL;
+    struct beam_str *beams_all=NULL;
+
+    int n_beams_now, n_beams_set;
+
+    int i_c, i_set, offset;
+    int i_layer;
+    int energy_index;
+    int n_set;
+
+    real energy;
+    real vec[4];
+
+    float **iv_curves=NULL;
+
+    mat R_bulk=NULL, R_tot=NULL;
+    mat Amp=NULL;
+
+    mat Tpp=NULL, Tmm=NULL, Rpm=NULL, Rmp=NULL;
+    mat Tpp_s=NULL, Tmm_s=NULL, Rpm_s=NULL, Rmp_s=NULL;
+
+    struct eng_str eng;
+
+    eng.ini = energy_list[0];
+    eng.stp = energy_list[1] - energy_list[0];
+    eng.fin = energy_list[energy_list_size-1];
+
+
+    /* Generate beams out */
+    n_set = bm_gen(&beams_all, bulk, v_par, eng.fin);
+    out_bmlist(&beams_out, beams_all, &eng, res_stream);
+
+
+    /* Main Energy Loop */
+
+    for(energy_index=0; energy_index<energy_list_size; energy_index++){
+        pc_update(v_par, phs_shifts, energy_list[energy_index]);
+        n_beams_now = bm_select(&beams_now, beams_all, v_par, bulk->dmin);
+
+        /*********************************************************************
+        BULK:
+        Loop over beam sets
+
+        Create matrix R_bulk that will eventually contain the bulk
+        reflection matrix
+        *********************************************************************/
+
+        R_bulk = matalloc(R_bulk, n_beams_now, n_beams_now, NUM_COMPLEX);
+
+        /*********************************************************************
+            Loop over periodic bulk layers
+        *********************************************************************/
+        for(offset = 1, i_set = 0; i_set < n_set; i_set ++)
+        {
+            n_beams_set = bm_set(&beams_set, beams_now, i_set);
+
+            /**********************************************************
+             Compute scattering matrices for bottom-most bulk layer:
+            - single Bravais layer or composite layer
+            **********************************************************/
+            if( (bulk->layers + 0)->natoms == 1)
+            {
+                ms_bravl_nd( &Tpp, &Tmm, &Rpm, &Rmp,
+                            v_par, (bulk->layers + 0), beams_set);
+            }
+            else
+            {
+                ms_compl_nd( &Tpp, &Tmm, &Rpm, &Rmp,
+                            v_par, (bulk->layers + 0), beams_set);
+            }
+
+            /**********************************************************
+            Loop over the other bulk layers
+            **********************************************************/
+
+            for(i_layer = 1;
+            ((bulk->layers+i_layer)->periodic == 1) && (i_layer < bulk->nlayers);
+            i_layer ++)
+            {
+                /**************************************************************
+                 Compute scattering matrices R/T_s for a single bulk layer
+                - single Bravais layer or composite layer
+                ***************************************************************/
+
+                if( (bulk->layers + i_layer)->natoms == 1)
+                {
+                ms_bravl_nd ( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
+                                v_par, (bulk->layers + i_layer), beams_set);
+                }
+                else
+                {
+                ms_compl_nd( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
+                            v_par, (bulk->layers + i_layer), beams_set);
+                }
+
+                /***************************************************************************
+                 Add the single layer matrices to the rest by layer doubling
+                - inter layer vector is the vector between layers
+                    (i_layer - 1) and (i_layer):
+                    (bulk->layers + i_layer)->vec_from_last
+                ****************************************************************************/
+
+                ld_2lay( &Tpp,  &Tmm,  &Rpm,  &Rmp,
+                        Tpp,   Tmm,   Rpm,   Rmp,
+                        Tpp_s, Tmm_s, Rpm_s, Rmp_s,
+                        beams_set, (bulk->layers + i_layer)->vec_from_last);
+            } /* for i_layer (bulk) */
+
+            /*********************************************************************
+                 Layer doubling for all periodic bulk layers until convergence is
+                reached:
+                - inter layer vector is (bulk->layers + 0)->vec_from_last
+            **********************************************************************/
+            Rpm = ld_2n( Rpm, Tpp, Tmm, Rpm, Rmp,
+                        beams_set, (bulk->layers + 0)->vec_from_last);
+
+            /*******************************************************************
+            Compute scattering matrices for top-most bulk layer if it is
+            not periodic.
+            - single Bravais layer or composite layer
+            **********************************************************************/
+            if( i_layer == bulk->nlayers - 1 ){
+                if( (bulk->layers + i_layer)->natoms == 1){
+                    ms_bravl_nd( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
+                            v_par, (bulk->layers + i_layer), beams_set);
+                }
+                else{
+                    ms_compl_nd( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
+                            v_par, (bulk->layers + i_layer), beams_set);
+                }
+
+                /**************************************************************************
+                 Add the single layer matrices of the top-most layer to the rest
+                by layer doubling:
+                - inter layer vector is the vector between layers
+                    (i_layer - 1) and (i_layer):
+                    (bulk->layers + i_layer)->vec_from_last
+                ***************************************************************************/
+
+                Rpm = ld_2lay_rpm(Rpm, Rpm, Tpp_s, Tmm_s, Rpm_s, Rmp_s,
+                                beams_set, (bulk->layers + i_layer)->vec_from_last);
+            }  /* if( i_layer == bulk->nlayers - 1 ) */
+
+            /*******************************************************
+            Insert reflection matrix for this beam set into R_bulk.
+            ********************************************************/
+
+            R_bulk = matins(R_bulk, Rpm, offset, offset);
+            offset += n_beams_set;
+
+        }  /* for i_set */
+
+        /*********************************************************************
+        OVERLAYER
+        Loop over all overlayer layers
+        *********************************************************************/
+
+        for(i_layer = 0; i_layer < over->nlayers; i_layer ++)
+        {
+            /***********************************************************
+            Calculate scattering matrices for a single overlayer layer
+            - only single Bravais layer
+            ************************************************************/
+            if( (over->layers + i_layer)->natoms == 1)
+            {
+                ms_bravl_nd( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
+                            v_par, (over->layers + i_layer), beams_now);
+            }
+            else
+            {
+                ms_compl_nd( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
+                            v_par, (over->layers + i_layer), beams_now);
+            }
+            /****************************************************************
+                 Add the single layer matrices to the rest by layer doubling:
+                - if the current layer is the bottom-most (i_layer == 0),
+                the inter layer vector is calculated from the vectors between
+                top-most bulk layer and origin
+                ( (bulk->layers + nlayers)->vec_to_next )
+                and origin and bottom-most overlayer
+                (over->layers + 0)->vec_from_last.
+
+                - inter layer vector is the vector between layers
+                (i_layer - 1) and (i_layer): (over->layers + i_layer)->vec_from_last
+            **********************************************************************/
+            if (i_layer == 0)
+            {
+                for(i_c = 1; i_c <= 3; i_c ++)
+                {
+                    vec[i_c] = (bulk->layers + bulk->nlayers - 1)->vec_to_next[i_c]
+                                + (over->layers + 0)->vec_from_last[i_c];
+                }
+
+                R_tot = ld_2lay_rpm(R_tot, R_bulk, Tpp_s, Tmm_s, Rpm_s, Rmp_s,
+                                    beams_now, vec);
+            }
+            else
+            {
+
+                R_tot = ld_2lay_rpm(R_tot, R_tot, Tpp_s, Tmm_s, Rpm_s, Rmp_s,
+                                beams_now, (over->layers + i_layer)->vec_from_last);
+            }
+
+        }  /* for i_layer (overlayer) */
+
+        /*********************************************
+         Add propagation towards the potential step.
+        **********************************************/
+
+        vec[1] = vec[2] = 0.;
+        vec[3] = 1.25 / BOHR;
+
+        /********************************************
+            No scattering at pot. step
+        ********************************************/
+
+        Amp = ld_potstep0(Amp, R_tot, beams_now, v_par->eng_v, vec);
+        out_int(Amp, beams_now, beams_out, v_par, res_stream);
+
+    }  /* end of energy loop */
+
+    return iv_curves;
+}
diff --git a/cleedpy/cleed/test_cleed.c b/cleedpy/cleed/test_cleed.c
index 4aafca6..6713063 100644
--- a/cleedpy/cleed/test_cleed.c
+++ b/cleedpy/cleed/test_cleed.c
@@ -68,6 +68,9 @@ int n_beams_now, n_beams_set;
 int i_set, n_set, offset;
 int i_layer;
 
+int energy_list_size, energy_index;
+real *energy_list;
+
 real energy;
 real vec[4];
 
@@ -219,7 +222,6 @@ FILE *res_stream;
   inp_rdbul_nd(&bulk, &phs_shifts, bul_file);
   inp_rdpar(&v_par, &eng, bulk, bul_file);
   inp_rdovl_nd(&over, &phs_shifts, bulk, par_file);
-  n_set = bm_gen(&beams_all, bulk, v_par, eng->fin);
 
   inp_showbop(bulk, over, phs_shifts);
 
@@ -230,7 +232,6 @@ FILE *res_stream;
   }
 
   out_head (bulk, res_stream);
-  out_bmlist(&beams_out, beams_all, eng, res_stream);
 
 /*********************************************************************
  Prepare some often used parameters.
@@ -243,310 +244,20 @@ FILE *res_stream;
   fprintf(STDCTR, "(LEED_TEMP): E_ini = %.1f, E_fin = %.1f, E_stp %.1f\n",
           eng->ini*HART, eng->fin*HART, eng->stp*HART);
 
-  fprintf(STDCTR, "(LEED_TEMP): n_set = %d\n", n_set);
+  //fprintf(STDCTR, "(LEED_TEMP): lset = %d\n", n_set);
 #endif
 
-/*********************************************************************
- Energy Loop
-*********************************************************************/
 
-  for( energy = eng->ini; energy < eng->fin + E_TOLERANCE; energy += eng->stp)
+  // Construct energy list
+  energy_list_size = (eng->fin - eng->ini)/eng->stp + 1;
+  energy_list = (real *) malloc(energy_list_size * sizeof(real));
+  for (energy_index=0; energy_index<energy_list_size; energy_index++)
   {
+    energy_list[energy_index] = eng->ini + energy_index * eng->stp;
+  }
 
-    pc_update(v_par, phs_shifts, energy);
-    n_beams_now = bm_select(&beams_now, beams_all, v_par, bulk->dmin);
-
-#ifdef CONTROL
-    fprintf(STDCTR, "(LEED_TEMP):\n\t => E = %.1f eV (%d beams used) <=\n\n",
-              v_par->eng_v*HART, n_beams_now);
-#endif
-
-
-/*********************************************************************
-  BULK:
-  Loop over beam sets
-
-  Create matrix R_bulk that will eventually contain the bulk
-  reflection matrix
-*********************************************************************/
-
-    R_bulk = matalloc(R_bulk, n_beams_now, n_beams_now, NUM_COMPLEX);
-    for(offset = 1, i_set = 0; i_set < n_set; i_set ++)
-    {
-      n_beams_set = bm_set(&beams_set, beams_now, i_set);
-
-/*********************************************************************
-    Loop over periodic bulk layers
-*********************************************************************/
-
-    /**********************************************************
-     Compute scattering matrices for bottom-most bulk layer:
-     - single Bravais layer or composite layer
-    **********************************************************/
-
-#ifdef CONTROL_FLOW
-      fprintf(STDCTR, "(LEED_TEMP periodic): bulk layer %d/%d, set %d/%d\n",
-                        0, bulk->nlayers - 1, i_set, n_set - 1);
-#endif
-
-      if( (bulk->layers + 0)->natoms == 1)
-      {
-        ms_bravl_nd( &Tpp, &Tmm, &Rpm, &Rmp,
-                     v_par, (bulk->layers + 0), beams_set);
-      }
-      else
-      {
-        ms_compl_nd( &Tpp, &Tmm, &Rpm, &Rmp,
-                     v_par, (bulk->layers + 0), beams_set);
-      }
-
-#ifdef CONTROL_X
-      fprintf(STDCTR, "(LEED_TEMP): after ms_bravl_nd: Tpp:");
-      matshow(Tpp);
-      fprintf(STDCTR, "(LEED_TEMP): after ms_bravl_nd: Tmm:");
-      matshow(Tmm);
-      fprintf(STDCTR, "(LEED_TEMP): after ms_bravl_nd: Rpm:");
-      matshow(Rpm);
-      fprintf(STDCTR, "(LEED_TEMP): after ms_bravl_nd: Rmp:");
-      matshow(Rmp);
-#endif
-
-    /**********************************************************
-      Loop over the other bulk layers
-    **********************************************************/
-
-      for(i_layer = 1;
-          ( (bulk->layers+i_layer)->periodic == 1) &&
-          (i_layer < bulk->nlayers);
-          i_layer ++)
-      {
-#ifdef CONTROL_FLOW
-        fprintf(STDCTR, "(LEED_TEMP periodic): bulk layer %d/%d, set %d/%d\n",
-                        i_layer, bulk->nlayers - 1, i_set, n_set - 1);
-#endif
-
-    /**************************************************************
-      Compute scattering matrices R/T_s for a single bulk layer
-       - single Bravais layer or composite layer
-    ***************************************************************/
-
-        if( (bulk->layers + i_layer)->natoms == 1)
-        {
-          ms_bravl_nd ( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
-                        v_par, (bulk->layers + i_layer), beams_set);
-        }
-        else
-        {
-          ms_compl_nd( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
-                       v_par, (bulk->layers + i_layer), beams_set);
-        }
-
-    /***************************************************************************
-       Add the single layer matrices to the rest by layer doubling
-       - inter layer vector is the vector between layers
-         (i_layer - 1) and (i_layer):
-         (bulk->layers + i_layer)->vec_from_last
-    ****************************************************************************/
-#ifdef CONTROL_FLOW
-        fprintf(STDCTR,
-                "(LEED_TEMP): before ld_2lay vec_from...(%.2f %.2f %.2f)\n",
-                       (bulk->layers + i_layer)->vec_from_last[1] * BOHR,
-                       (bulk->layers + i_layer)->vec_from_last[2] * BOHR,
-                       (bulk->layers + i_layer)->vec_from_last[3] * BOHR);
-#endif
-
-        ld_2lay( &Tpp,  &Tmm,  &Rpm,  &Rmp,
-                 Tpp,   Tmm,   Rpm,   Rmp,
-                 Tpp_s, Tmm_s, Rpm_s, Rmp_s,
-                 beams_set, (bulk->layers + i_layer)->vec_from_last);
-
-      } /* for i_layer (bulk) */
-
-   /*********************************************************************
-      Layer doubling for all periodic bulk layers until convergence is
-      reached:
-       - inter layer vector is (bulk->layers + 0)->vec_from_last
-   **********************************************************************/
-#ifdef CONTROL_FLOW
-      fprintf(STDCTR, "(LEED_TEMP): before ld_2n vec_from...(%.2f %.2f %.2f)\n",
-                      (bulk->layers + 0)->vec_from_last[1] * BOHR,
-                      (bulk->layers + 0)->vec_from_last[2] * BOHR,
-                      (bulk->layers + 0)->vec_from_last[3] * BOHR);
-#endif
-
-      Rpm = ld_2n( Rpm, Tpp, Tmm, Rpm, Rmp,
-                   beams_set, (bulk->layers + 0)->vec_from_last);
-
-   /*******************************************************************
-     Compute scattering matrices for top-most bulk layer if it is
-     not periodic.
-      - single Bravais layer or composite layer
-   **********************************************************************/
-
-      if( i_layer == bulk->nlayers - 1 )
-      {
-#ifdef CONTROL_FLOW
-        fprintf(STDCTR,
-                "(LEED_TEMP not periodic): bulk layer %d/%d, set %d/%d\n",
-                i_layer, bulk->nlayers - 1, i_set, n_set - 1);
-#endif
-
-        if( (bulk->layers + i_layer)->natoms == 1)
-        {
-          ms_bravl_nd( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
-                    v_par, (bulk->layers + i_layer), beams_set);
-        }
-        else
-        {
-          ms_compl_nd( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
-                       v_par, (bulk->layers + i_layer), beams_set);
-        }
-
-    /**************************************************************************
-       Add the single layer matrices of the top-most layer to the rest
-       by layer doubling:
-       - inter layer vector is the vector between layers
-         (i_layer - 1) and (i_layer):
-         (bulk->layers + i_layer)->vec_from_last
-    ***************************************************************************/
-
-        Rpm = ld_2lay_rpm(Rpm, Rpm, Tpp_s, Tmm_s, Rpm_s, Rmp_s,
-                          beams_set, (bulk->layers + i_layer)->vec_from_last);
-
-      }  /* if( i_layer == bulk->nlayers - 1 ) */
-
-   /*******************************************************
-     Insert reflection matrix for this beam set into R_bulk.
-   ********************************************************/
-
-      R_bulk = matins(R_bulk, Rpm, offset, offset);
-      offset += n_beams_set;
-
-   /*************************
-     Write cpu time to output
-   **************************/
-
-      sprintf(linebuffer,"(LEED_TEMP): bulk layers set %d, E = %.1f",
-              i_set, energy*HART);
-      cpu_time(STDCPU,linebuffer);
-    }  /* for i_set */
-
-/*********************************************************************
-  OVERLAYER
-  Loop over all overlayer layers
-*********************************************************************/
-
-    for(i_layer = 0; i_layer < over->nlayers; i_layer ++)
-    {
-#ifdef CONTROL_FLOW
-      fprintf(STDCTR, "(LEED_TEMP): overlayer %d/%d\n", i_layer, over->nlayers - 1);
-#endif
-   /***********************************************************
-     Calculate scattering matrices for a single overlayer layer
-      - only single Bravais layer
-   ************************************************************/
-
-      if( (over->layers + i_layer)->natoms == 1)
-      {
-        ms_bravl_nd( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
-                     v_par, (over->layers + i_layer), beams_now);
-      }
-      else
-      {
-        ms_compl_nd( &Tpp_s, &Tmm_s, &Rpm_s, &Rmp_s,
-                     v_par, (over->layers + i_layer), beams_now);
-      }
-
-#ifdef CONTROL_X
- fprintf(STDCTR, "\n(LEED_TEMP):overlayer %d  ...\n",i_layer);
- fprintf(STDCTR, "\n(LEED_TEMP): Tpp:\n");
- matshowabs(Tpp_s);
- fprintf(STDCTR, "\n(LEED_TEMP): Tmm:\n");
- matshowabs(Tmm_s);
- fprintf(STDCTR, "\n(LEED_TEMP): Rpm:\n");
- matshowabs(Rpm_s);
- fprintf(STDCTR, "\n(LEED_TEMP): Rmp:\n");
- matshowabs(Rmp_s);
-#endif
-
-  /****************************************************************
-     Add the single layer matrices to the rest by layer doubling:
-     - if the current layer is the bottom-most (i_layer == 0),
-       the inter layer vector is calculated from the vectors between
-       top-most bulk layer and origin
-       ( (bulk->layers + nlayers)->vec_to_next )
-       and origin and bottom-most overlayer
-       (over->layers + 0)->vec_from_last.
-
-     - inter layer vector is the vector between layers
-       (i_layer - 1) and (i_layer): (over->layers + i_layer)->vec_from_last
-  **********************************************************************/
-
-      if (i_layer == 0)
-      {
-        for(i_c = 1; i_c <= 3; i_c ++)
-        {
-          vec[i_c] = (bulk->layers + bulk->nlayers - 1)->vec_to_next[i_c]
-                     + (over->layers + 0)->vec_from_last[i_c];
-        }
-
-#ifdef CONTROL_FLOW
-        fprintf(STDCTR,
-                "(LEED):over0 before ld_2lay_rpm vec..(%.2f %.2f %.2f)\n",
-                vec[1] * BOHR,vec[2] * BOHR, vec[3] * BOHR);
-#endif
-
-        R_tot = ld_2lay_rpm(R_tot, R_bulk, Tpp_s, Tmm_s, Rpm_s, Rmp_s,
-                            beams_now, vec);
-      }
-      else
-      {
-#ifdef CONTROL_FLOW
-        fprintf(STDCTR,
-                "(LEED):over%d  before ld_2lay_rpm vec..(%.2f %.2f %.2f)\n",
-                i_layer,(over->layers + i_layer)->vec_from_last[1] * BOHR,
-                        (over->layers + i_layer)->vec_from_last[2] * BOHR,
-                        (over->layers + i_layer)->vec_from_last[3] * BOHR);
-#endif
-
-        R_tot = ld_2lay_rpm(R_tot, R_tot, Tpp_s, Tmm_s, Rpm_s, Rmp_s,
-                          beams_now, (over->layers + i_layer)->vec_from_last);
-      }
-
-   /**************************
-     Write cpu time to output
-   **************************/
-
-      sprintf(linebuffer,"(LEED): overlayer %d, E = %.1f",
-              i_layer, energy * HART);
-      cpu_time(STDCPU,linebuffer);
-
-    }  /* for i_layer (overlayer) */
-
-/*********************************************
-   Add propagation towards the potential step.
-**********************************************/
-
-    vec[1] = vec[2] = 0.;
-    vec[3] = 1.25 / BOHR;
-
-/********************************************
-    No scattering at pot. step
-********************************************/
-
-    Amp = ld_potstep0(Amp, R_tot, beams_now, v_par->eng_v, vec);
-    out_int(Amp, beams_now, beams_out, v_par, res_stream);
-
-/********************************************
-    Write cpu time to output
-********************************************/
-
-    sprintf(linebuffer,"  %.1f   %d  ",energy * HART,n_beams_now);
-    cpu_time(STDWAR,linebuffer);
-
-
-  } /* end of energy loop */
-
+  leed(bulk, over, phs_shifts, energy_list_size, energy_list, v_par, res_stream);
+  printf("Finished leed\n");
 
 #ifdef CONTROL_IO
   fprintf(STDCTR, "(LEED): end of energy loop: close files\n");
@@ -568,6 +279,7 @@ FILE *res_stream;
     set exit status explicitly
 ********************************************/
 
+  printf("The new code is working\n");
   exit(0);
 
 } /* end of main */
diff --git a/examples/cleed_example_old/leed.res_origin b/examples/cleed_example_old/leed.res_origin
new file mode 100644
index 0000000..1a5e7da
--- /dev/null
+++ b/examples/cleed_example_old/leed.res_origin
@@ -0,0 +1,171 @@
+# ####################################### #
+#            output from CLEED            #
+# ####################################### #
+#vn 0.0 (test version GH/11.08.95)
+#ts Wed Jan 10 10:38:33 2024
+#
+#en 108 70.000000 498.100000 4.000000
+#bn 55
+#bi 0 0.000000 0.000000 0
+#bi 1 -1.000000 0.000000 0
+#bi 2 -1.000000 1.000000 0
+#bi 3 0.000000 -1.000000 0
+#bi 4 0.000000 1.000000 0
+#bi 5 1.000000 -1.000000 0
+#bi 6 1.000000 0.000000 0
+#bi 7 -2.000000 1.000000 0
+#bi 8 -1.000000 -1.000000 0
+#bi 9 -1.000000 2.000000 0
+#bi 10 1.000000 -2.000000 0
+#bi 11 1.000000 1.000000 0
+#bi 12 2.000000 -1.000000 0
+#bi 13 -2.000000 0.000000 0
+#bi 14 -2.000000 2.000000 0
+#bi 15 0.000000 -2.000000 0
+#bi 16 0.000000 2.000000 0
+#bi 17 2.000000 -2.000000 0
+#bi 18 2.000000 0.000000 0
+#bi 19 -3.000000 1.000000 0
+#bi 20 -3.000000 2.000000 0
+#bi 21 -2.000000 -1.000000 0
+#bi 22 -2.000000 3.000000 0
+#bi 23 -1.000000 -2.000000 0
+#bi 24 -1.000000 3.000000 0
+#bi 25 1.000000 -3.000000 0
+#bi 26 1.000000 2.000000 0
+#bi 27 2.000000 -3.000000 0
+#bi 28 2.000000 1.000000 0
+#bi 29 3.000000 -2.000000 0
+#bi 30 3.000000 -1.000000 0
+#bi 31 -3.000000 0.000000 0
+#bi 32 -3.000000 3.000000 0
+#bi 33 0.000000 -3.000000 0
+#bi 34 0.000000 3.000000 0
+#bi 35 3.000000 -3.000000 0
+#bi 36 3.000000 0.000000 0
+#bi 37 -4.000000 2.000000 0
+#bi 38 -2.000000 -2.000000 0
+#bi 39 -2.000000 4.000000 0
+#bi 40 2.000000 -4.000000 0
+#bi 41 2.000000 2.000000 0
+#bi 42 4.000000 -2.000000 0
+#bi 43 -4.000000 1.000000 0
+#bi 44 -4.000000 3.000000 0
+#bi 45 -3.000000 -1.000000 0
+#bi 46 -3.000000 4.000000 0
+#bi 47 -1.000000 -3.000000 0
+#bi 48 -1.000000 4.000000 0
+#bi 49 1.000000 -4.000000 0
+#bi 50 1.000000 3.000000 0
+#bi 51 3.000000 -4.000000 0
+#bi 52 3.000000 1.000000 0
+#bi 53 4.000000 -3.000000 0
+#bi 54 4.000000 -1.000000 0
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diff --git a/examples/cleed_example_old/run.sh b/examples/cleed_example_old/run.sh
index 158ca4c..52374d9 100755
--- a/examples/cleed_example_old/run.sh
+++ b/examples/cleed_example_old/run.sh
@@ -1,4 +1,4 @@
 export CLEED_PHASE=./PHASE
-EXECUTABLE=../../cleedpy/cleed/test_nsym_lp
+EXECUTABLE=../../cleedpy/cleed/build/test_cleed
 
 ${EXECUTABLE} -i Ni111_Cu.inp