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
P. Jane Brown
Institut Laue Langevin,
Grenoble, FRANCE