Appendix DClassified List

PROGRAM ADDFC: Adds calculated structure factors to a list of hkl and observed F's
PROGRAM FORFAC: Calculates form factors and radial electron densities from Slater type
radial wave-functions
PROGRAM GETSFZ: To generate reflection indices and calculate the corresponding stucture
factors.

5. Fourier Calculations

PROGRAM FORFIG: General fourier inversion program showing atom positions
PROGRAM FOURPL: General fourier inversion program

6. General Least Squares Refinement

PROGRAM CHILSQ

Least squares refinement from magnetic structure factor data
(paramagnetic version)

Attached Subroutines

LOGICAL FUNCTION DFLTCH(IFAM,IGEN,ISPC)
SUBROUTINE LCHALC(H): Calculates a magnetic structure factor and its derivatives.

PROGRAM MAGLSQ

Least squares refinement from magnetic structure factor data

PROGRAM PALSQ

Least squares refinement from neutron polarimetry data

PROGRAM SFLSQ

Least squares refinement from measured structure factors

PROGRAM SFTLSQ

Least squares refinement from structure factors measured on twinned
crystals

Attached Subroutines

SUBROUTINE CALCTW(H,SFCALC): Makes the calculated function and derivatives for twinned crystal LSQ.
LOGICAL FUNCTION DFTWSF(IFAM,IGEN,ISPC): Called as a substitute for DEFALT out of SUBROUTINE VARMAK, giving
default fix/vary information for structure parameters.

7. Specific Least Squares Refinement

PROGRAM EXTCAL: Calculates extinction coefficients and writes a data file for least
squares

8. Crystal Geometry

PROGRAM BONDS: Calculation of bond lengths and angles. Can also write cards for
geometric slack constraints

9. Mathematical Functions

PROGRAM MEANWT: Interactive calculation of weighted means

14. Graphical Output

PROGRAM GRAFIC

17. Magnetic Structure Factors

PROGRAM CALMSF

To calculate the magnetic structure factors for a given list of indices.

PROGRAM CALQSF

To calculate the magnetic interaction vectors for each domain for a
given list of indices. The results are given on polarisation axes.

PROGRAM GETMSF

To generate magnetic and fundamental reflection indices and calculate
the corresponding stucture factors.

PROGRAM MAG3D

To draw magnetic structures in 3D

Attached Subroutines

SUBROUTINE AROW3D(XP,YP,AL,ARDAT): To draw 3D arrows
SUBROUTINE ARROW(P,S,N): Writes postscript output to plot an arrow in MAG3D
SUBROUTINE ARTILT(R,ARDAT): To define the tilt parameters for 3d arrows
SUBROUTINE ATLAB(P,NAME): Writes an atom name on the postscript output file
SUBROUTINE ATLABS(MODE): Makes a key for the atom symbols in MAG3D
SUBROUTINE ATOM(R,N): Writes postscript output to plot an atom in MAG3D
SUBROUTINE ELIPSE(X,Y,R,EX,ANG,ANG1,ANG2): To draw an arc of an ellipse
SUBROUTINE INVPRS(P,Q): Inverse perspective transformation
SUBROUTINE LABAXE(P1,P2,AL,S,ID): Labels the axes of a diagram
SUBROUTINE LAXIS(P1,P2,S,ID): Puts arrows and labels to identify the axes of a postscript picture
SUBROUTINE LINE(P1,P2): Writes postscript output to plot a line in MAG3D
SUBROUTINE MAG3DX: To read the "X" cards for MAG3D
FUNCTION MINZ(IQ,IP): Determines what next to plot in MAG3D
LOGICAL FUNCTION OVERLA(II,JJ,RAD,P): Determines whether a line goes through an atom
SUBROUTINE PERSPC(R,S,IS): Perspective transformation
SUBROUTINE POSORT(NARRAS,NLINES): Sorts the arrows and atoms for postscript output of MAG3D
SUBROUTINE POSOUT(NARS,NLINES): Drives the postscript output for MAG3D
SUBROUTINE PSPOUT(LUNO,CHARS,N): Formats and prints CHARS on LUNO in lines only breaking at spaces
SUBROUTINE PSPROC(LUN): Print postscript arrow procedures on unit LUN

PROGRAM MAGPOW

To generate indices of reflections in a magnetic powder diagram

PROGRAM MG3DGL

Prepares the data for an animated 3d display of a magnetic structure

PROGRAM MVENTR

To draw magnetic structures in 3D in SGI inventor format

Attached Subroutines

SUBROUTINE ARROW(P,S,N): Writes postscript output to plot an arrow in MAG3D
SUBROUTINE ATOM(R,N): Writes postscript output to plot an atom in MAG3D
SUBROUTINE COLORS(NAME,CODE): Sets CODE to the hex RGB code for the colour NAME
FUNCTION EXOPHS(PHASE): Modulates the phase for exotic magnetic structures
BLOCK DATA FRMATS
SUBROUTINE HEXCOL(CODE,RGB)
SUBROUTINE LABAX(RV,RS,IAXE)
SUBROUTINE LINES(PTS,NPTS): Writes inventor output for indexed lines
SUBROUTINE MAKROT(P,ROT)
SUBROUTINE MVENTX: To read the "X" cards for MVENTR
SUBROUTINE NVENTR(MODE)

18. Multipole Form Factors

PROGRAM MMPLSQ

Magnetic least squares with multipole description of form factors

Attached Subroutines

LOGICAL FUNCTION DOTHER(NN,MODE): Logical utility function to cope with new Least squares parameters

PROGRAM MPLSQ

Structure factor least squares using multipole form factors

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

Main Programs in use at ILL