Main Programs in use at ILL
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PROGRAM AVERPA
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PROGRAM ABSMSF
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To read ARRNGE files, apply absorption corrections and calculate mean
structure factors
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PROGRAM ARISNP
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To group together equivalent elements of polarisation matrices for
structures with non-zero propagation vectors.
- Attached Subroutines
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SUBROUTINE ICDINC(AKSTAR)
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PROGRAM ARRINC
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To group together equivalent reflections for structures with non-zero
propagation vectors
- Attached Subroutines
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SUBROUTINE ICDINC(AKSTAR)
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PROGRAM ARRNGE
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To group together equivalent reflections and give some statistics on
their degree of equivalence, indices may be submultiples of integers.
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PROGRAM ARRSNP
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To group together equivalent measurements and give some statistics on
their degree of equivalence, indices may be submultiples of integers.
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PROGRAM AVEXAR
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To read ARRNGE files and prepare for LSQ with extinction
- Attached Subroutines
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SUBROUTINE ABSOUT(LOUT,DOABS,ISFLIP,ASYM)
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PROGRAM GENREF
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To generate reflections and create a D3 measuring file
- Attached Subroutines
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SUBROUTINE ANGLD3(H,A,ABSENT)
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SUBROUTINE MINDOM(ip,ang,num,work,UP)
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SUBROUTINE MINMOV(ip,ang,num,work)
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PROGRAM INCMSF
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To calculate the mean structure factors of satellite reflections from
data arranged by ARRINC
- Attached Subroutines
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SUBROUTINE ICDINC(AKSTAR)
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SUBROUTINE MA44A (M, N, M1, A, IA, B, RES, X, IW, W, VAR, LP,
MP) -
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SUBROUTINE MA44B (M, N, M1, A, IA, B, RES, X, IW, W, VAR, LP,
MP) -
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SUBROUTINE MA44C (M, N, M1, A, IA, IW, W, VAR, LP, MP, V, IV,
STD) -
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SUBROUTINE MA44D (A,B,C,IA,NK,MXK,WK,BETA)
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SUBROUTINE MA44E (A,B,IA,M1,M)
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SUBROUTINE MA44F (A,B,IA,M1,N,M)
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SUBROUTINE POPDOM(AMAT,POP,ISDOM,ID,RMAT,RHS,NK,NDOM,NOBS)
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Determines the domain populations
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PROGRAM MADUBM
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To generate
D cards
for the UB matrix read from a record stored on the ILL data base
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PROGRAM POWDER
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To calculate the positions and intensities of the lines in a powder
diagram
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PROGRAM SORASY
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Calculation of approximate mean assymetry factors from flipping ratios
Can be used for acentric structures.
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PROGRAM SORGAM
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Calculation of gamma and magnetic structure factors from flipping ratios
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PROGRAM ADDFC
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Adds calculated structure factors to a list of hkl and observed F's
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PROGRAM FORFAC
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Calculates form factors and radial electron densities from Slater type
radial wave-functions
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PROGRAM GETSFZ
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To generate reflection indices and calculate the corresponding stucture
factors.
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PROGRAM FORFIG
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General fourier inversion program showing atom positions
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PROGRAM FOURPL
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General fourier inversion program
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PROGRAM CHILSQ
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Least squares refinement from magnetic structure factor data
(paramagnetic version)
- Attached Subroutines
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LOGICAL FUNCTION DFLTCH(IFAM,IGEN,ISPC)
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PROGRAM MAGLSQ
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Least squares refinement from magnetic structure factor data
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PROGRAM PALSQ
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Least squares refinement from neutron polarimetry data
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PROGRAM SFLSQ
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Least squares refinement from measured structure factors
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PROGRAM SFTLSQ
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Least squares refinement from structure factors measured on twinned
crystals
- Attached Subroutines
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SUBROUTINE CALCTW(H,SFCALC)
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Makes the calculated function and derivatives for twinned crystal LSQ.
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LOGICAL FUNCTION DFTWSF(IFAM,IGEN,ISPC)
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Called as a substitute for DEFALT out of SUBROUTINE VARMAK, giving
default fix/vary information for structure parameters.
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PROGRAM SNPLSQ
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Least squares refinement from magnetic structure factor data
- Attached Subroutines
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LOGICAL FUNCTION DFLTMT(IFAM,IGEN,ISPC)
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Called as a substitute for DEFALT out of SUBROUTINE VARMAK, giving
default fix/vary information for structure parameters.
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LOGICAL FUNCTION MGTDOM(NN,MODE)
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Routine to combine twin, domain and magnetic parameters for multisource
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PROGRAM BONDS
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Calculation of bond lengths and angles. Can also write cards for
geometric slack constraints
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PROGRAM MEANWT
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Interactive calculation of weighted means
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PROGRAM GRAFIC
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PROGRAM CALMSF
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To calculate the magnetic structure factors for a given list of indices.
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PROGRAM CALQSF
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To calculate the magnetic interaction vectors for each domain for a
given list of indices. The results are given on polarisation axes.
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PROGRAM GETMSF
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To generate magnetic and fundamental reflection indices and calculate
the corresponding stucture factors.
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PROGRAM MAG3D
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To draw magnetic structures in 3D
- Attached Subroutines
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SUBROUTINE AROW3D(XP,YP,AL,ARDAT)
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To draw 3D arrows
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SUBROUTINE ARROW(P,AL,S,ID)
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Writes postscript output to plot an arrow in MAG3D
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SUBROUTINE ARTILT(R,ARDAT)
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To define the tilt parameters for 3d arrows
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SUBROUTINE ATLAB(P,NAME)
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Writes an atom name on the postscript output file
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SUBROUTINE ATLABS(MODE)
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Makes a key for the atom symbols in MAG3D
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SUBROUTINE ATOM(P,ID)
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Writes postscript output to plot an atom in MAG3D
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SUBROUTINE ELIPSE(X,Y,R,EX,ANG,ANG1,ANG2)
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To draw an arc of an ellipse
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SUBROUTINE INVPRS(P,Q)
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Inverse perspective transformation
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SUBROUTINE LABAXE(P1,P2,AL,S,ID)
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Labels the axes of a diagram
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SUBROUTINE LAXIS(P1,P2,S,ID)
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Puts arrows and labels to identify the axes of a postscript picture
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SUBROUTINE LINE(P1,P2)
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Writes postscript output to plot a line in MAG3D
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SUBROUTINE MAG3DX
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To read the
"X" cards
for MAG3D
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FUNCTION MINZ(IQ,IP)
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Determines what next to plot in MAG3D
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LOGICAL FUNCTION OVERLA(II,JJ,RAD,P)
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Determines whether a line goes through an atom
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SUBROUTINE PERSPC(R,S,IS)
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Perspective transformation
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SUBROUTINE POSORT(NARRAS,NLINES)
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Sorts the arrows and atoms for postscript output of MAG3D
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SUBROUTINE POSOUT(NARS,NLINES)
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Drives the postscript output for MAG3D
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SUBROUTINE PSPOUT(LUNO,CHARS,N)
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Formats and prints CHARS on LUNO in lines only breaking at spaces
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SUBROUTINE PSPROC(LUN)
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Print postscript arrow procedures on unit LUN
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PROGRAM MAGPOW
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To generate indices of reflections in a magnetic powder diagram
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PROGRAM MG3DGL
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Prepares the data for an animated 3d display of a magnetic structure
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PROGRAM MMPLSQ
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Magnetic least squares with multipole description of form factors
- Attached Subroutines
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LOGICAL FUNCTION DOTHER(NN,MODE)
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Logical utility function to cope with new Least squares parameters
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PROGRAM MPCLSQ
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Least squares multipole refinement from magnetic structure factor data
(paramagnetic version)
- Attached Subroutines
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LOGICAL FUNCTION DFLTMC(IFAM,IGEN,ISPC)
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LOGICAL FUNCTION DOTHER(NN,MODE)
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Logical utility function to cope with new Least squares parameters
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SUBROUTINE TCHMPC(H)
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Calculates magnetic structure factor tensors and derivatives on K-based
axes with multipole form factors for anisotropic paramagnets
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PROGRAM MPLSQ
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Structure factor least squares using multipole form factors
P. Jane Brown
Institut Laue Langevin,
Grenoble, FRANCE