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PROGRAM FORFAC

Calculates form factors and radial electron densities from Slater
type radial wave-functions

Description:

Reads sets of Slater-type radial wave-functions from W RADF cards and calculates the radial electron densities and the corresponding form factor integrals <j0>, <j2> and <j4>. The calculated factors are written out in a form suitable for form suitable for inclusion in a crystal data file.

Input:

The crystal data file should contain:
An F card with FTYP = 5 for each atom whose form factor is required
W <atom> RADF cards giving the wave-functions for each of the <atom> names on the F cards .

Output:

The usual listing file which reports the data read. The messages about the absence of symmetry operators etc. may be ignored.
For each <atom> the terms in the radial wave-function are listed followed by a table giving \$\qquad r\quad u(r) \quad u^2(r) \quad \int _0^ru^2(r)dr\$.
A file containing the form factors <j0>, <j2> and <j4> for each atom written as F cards FTYP 3, ie a table containing pairs of \$\sinth\$ and form-factor values. The names given to the form factors are the first two letters of the atom name given on the W RADF cards plus J0, J2, or J4 as appropriate. The tables extend from \$\sinth = 0 \$ to 1.6 \$\inA\$

Notes:

Note that the number with which the form factor names end is not strictly in conformity with the CCSL labelling convention. They may need to be changed before inclusion in a complete crystal data file.

Running the program:

On running the program the user need only give the name of the crystal data file and a name for the file on which the F cards should be written.

Calls:

ERRMES FACT FORMFC INPUTW MESS NEWPAG NFIND NOPFIL PREFIN RADFUN SETFOR

Common blocks used:

/ATNAM/ to use ATNAME
/CARDRC/ to use IERR
/FONAM/ to use FONAME
/FORMDA/ to use NUMFNM
/IOUNIT/ to use LPT
/POSNS/ to use NATOM
/RADINT/ to use FF NTERMS IRADF NRADF
/SCRACH/ to use NAMFIL

*** FORFAC updated by PJB for change in RADFUN C139 July 2005 ***

Classification:

Structure Factor Calculations . . . . . . . Main Program


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P. Jane Brown e-mail: brown@ill.fr
Institut Laue Langevin,
Grenoble, FRANCE