    PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
                             P R O M E T H E U S  HAS BEEN CALLED FOR calculationofprobabilitydensitymaps/////40  PROGRAMME FOR CALCULATION OF THE PROBABILITY DEN -
                                         SITY FUNCTION OF THE EDGEWORTH, THE  GRAM-CHARLIER
                                         AND THE SO CALLED ALPHA-FORMALISM  ( ALPHA=0 MEANS
                                         GRAM - CHARLIER  SERIES EXPANSION ).  IN THE FIRST
                                         CASE ALTERNATIVELY EXTENDED OR NORMAL  MAPS UP  TO
                                         FOURTH ORDER CUMULANT PRODUCTS CAN BE SELECTED. IN
                                         THE SECOND CASE NORMAL PDF-MAPS UP TO  SIXTH ORDER
                                         CUMULANTS ARE IMPLEMENTED. INSTEAD OF THE PROBABI-
                                         LITY  DENSITY THE  POTENTIAL  CAN  BE  CALCULATED.
                                         INFORMATION  ABOUT  THIS  PROGRAMME  IS  AVAILABLE
                                         FROM     W.F. KUHS    UNI KARLRUHE      TEL. 3317 






                                        FILE-LABEL OF THE LOGICAL UNIT MAIN =   LABELofRUN#1









                                   SUBSTANCE =             TEMPERATURE =             SPECIAL =
 
 
 
 
    PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP PDFMAP
1TITLE OF THE THIS PROGRAM
 -------------------------
 Example-file for PDFMAP (incl. MC error calculation)                

0TITLE OF THE LEAST-SQUARES-PROGRAM
 ----------------------------------
 LABELofRUN#1

0STARTING TIME
 -------------
 PROGRAM START   14-Jul-94  14:46:32


0INPUT-PARAMETERS
 ----------------

0SERIES-EXPANSION           EXTENDED            POTENTIAL            SECTION             PLOT-FILE               POINT-ARRAY

 GRAM-CHARLIER-SERIE           NO                  NO                  XYZD                 YES                     YES 

0LINE-SPACE                 OUTPUT-ANGLE        EXXAGERATION         OMITTED - POINTS    TEMPERATURE             SPECIAL PLANE

   SINGLE                      120.00                 1.000            0 TILL    0          NO                       NO  

0MC-ITERATIONS    ERROR-LEVEL

        99          2.0000 SIGMA

0GRID-SPACING    >>>        AXIS                FROM            TILL            UNIT            ORIGIN          ANGSTROEMS/GRID

                            X-AXIS               -10              10              50             ZERO              0.0902
                            Y-AXIS               -10              10              50                               0.0902
                            Z-AXIS                 0               0              50                               0.1470




0INCLUDED CUMULANTS ARE OF RANK                 THREE       FOUR                                  



0PDF-CALCULATION FOR THE ATOMS   >>>    LABEL               POSITION                    GRID-COORDINATES        T-FACTOR TYPE


                                          O 1            0.333  0.667  0.062            0.0    0.0    0.0            FORTH 
0REQUIRED STORAGE
 ----------------

 USED ELEMENTS OF THE ARRAY NAMED "ARRAY"      441.               AVAILABLE 10000.
1LABEL               X - COORD.          B - TENSOR          C - TENSOR          D - TENSOR          E - TENSOR          F - TENSOR
                                          (*10**2)            (*10**3)            (*10**4)            (*10**5)            (*10**6)

0
+O 1     
+                    X= 0.33333
+                                      B11= 5.88805
+                                                          C111= 0.00453
+                                                                             D1111= 0.01427
0
+                    Y= 0.66667
+                                      B22= 5.88805
+                                                          C222=-0.00453
+                                                                             D2222= 0.01427
0
+                    Z= 0.06204
+                                      B33= 1.83692
+                                                          C333=-0.00157
+                                                                             D3333= 0.00325
0
+                                      B12= 2.94403
+                                                          C112= 0.00227
+                                                                             D1112= 0.00713
0
+                                      B13= 0.00000
+                                                          C122=-0.00227
+                                                                             D1113= 0.00153
0
+                                      B23= 0.00000
+                                                          C113= 0.00135
+                                                                             D1122= 0.00713
0
+                                                          C133= 0.00000
+                                                                             D1123= 0.00076
0
+                                                          C223= 0.00135
+                                                                             D1133= 0.00235
0
+                                                          C233= 0.00000
+                                                                             D1222= 0.00713
0
+                                                          C123= 0.00067
+                                                                             D1223=-0.00076
0
+                                                                             D1233= 0.00117
0
+                                                                             D1333= 0.00000
0
+                                                                             D2223=-0.00153
0
+                                                                             D2233= 0.00235
0
+                                                                             D2333= 0.00000
1Example-file for PDFMAP (incl. MC error calculation)                                                              SECTION   0/  50

                                       PROBABILITY-MAP OF THE ATOM LABELED     O 1     

                                 FLUCTUATION OF THE PDF IN THIS SECTION       -9.    -      115.

      -10.     -8.     -6.     -4.     -2.      0.      2.      4.      6.      8.     10.
 -10.                    1   1   1
  -9.              1   1   1   1   1   1
  -8.            1   1   1   1   1   1   1
  -7.                      1   1
  -6.       -1  -2  -2  -1  -1  -1  -2  -2  -1
  -5.     -3  -5  -5  -3  -1  -1  -3  -5  -5  -3  -1
  -4.   -4  -7  -8  -3   4   8   4  -3  -8  -7  -4  -1
  -3.     -8  -9  -1  14  28  28  14  -1  -9  -8  -4  -1
  -2.   -7  -9      23  52  66  52  23      -9  -7  -3
  -1.     -8  -1  23  63  96  96  63  23  -1  -8  -5  -1
   0.   -5  -3  14  52  96 115  96  52  14  -3  -5  -2
   1.     -3   4  28  66  96  96  66  28   4  -3  -2       1
   2.   -1  -1   8  28  52  63  52  28   8  -1  -1       1   1
   3.     -1  -1   4  14  23  23  14   4  -1  -1   1   1   1
   4.    1  -1  -3  -3  -1      -1  -3  -3  -1   1   1   1   1
   5.         -2  -5  -8  -9  -9  -8  -5  -2       1   1   1
   6.    1      -2  -5  -7  -8  -7  -5  -2       1   1   1
   7.      1      -1  -3  -4  -4  -3  -1       1   1
   8.                   -1  -1  -1
   9.
  10.
1Example-file for PDFMAP (incl. MC error calculation)                                  ERROR-PDF (1-sigma) NEG.    SECTION   0/  50

                                       PROBABILITY-MAP OF THE ATOM LABELED     O 1     

                                 FLUCTUATION OF THE PDF IN THIS SECTION      -10.    -        0.

      -10.     -8.     -6.     -4.     -2.      0.      2.      4.      6.      8.     10.
 -10.
  -9.
  -8.
  -7.                 -1  -1  -1  -1
  -6.           -1  -1  -1  -1  -1  -1  -1
  -5.     -1  -1  -1  -2  -2  -2  -2  -1  -1  -1
  -4.   -1  -1  -2  -2  -2  -2  -2  -2  -2  -1  -1
  -3.     -1  -2  -2  -2  -3  -3  -2  -2  -2  -1  -1
  -2.   -1  -2  -2  -3  -4  -6  -4  -3  -2  -2  -1  -1
  -1.     -2  -2  -3  -6  -8  -8  -6  -3  -2  -2  -1
   0.   -1  -2  -2  -4  -8 -10  -8  -4  -2  -2  -1  -1
   1.     -2  -2  -3  -6  -8  -8  -6  -3  -2  -2  -1
   2.   -1  -2  -2  -3  -4  -6  -4  -3  -2  -2  -1  -1
   3.     -1  -2  -2  -2  -3  -3  -2  -2  -2  -1  -1
   4.   -1  -1  -2  -2  -2  -2  -2  -2  -2  -1  -1
   5.     -1  -1  -1  -2  -2  -2  -2  -1  -1  -1
   6.           -1  -1  -1  -1  -1  -1  -1
   7.                 -1  -1  -1  -1
   8.
   9.
  10.


0PROGRAM FINISHED    14-Jul-94  14:46:35
