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Common Block MAGDAT

Specification

COMMON /MAGDAT/NMAG,MAGAT(250),JMAGAT(20),NMFORM(20),ANGM(4,20),
&KANGM(4,20),SMOD(2,20),KSMOD(2,20),PHIH(4,20),KPHIH(4,20),LPHI(4,
&20),NPHI(20),FCENT(20),IPTAB(49,20),SPIND(3,3,2,20),KOM19
LOGICAL FCENT

Description

NMAG number of magnetic atoms
MAGAT indicates which atoms are magnetic
JMAGAT indicated which magnetic atom correspond to which atom
NMFORM form factor numbers of magnetic atoms,
ANGM spherical polar coordinates of spin directions of magnetic atoms
KANGM which directions are being refined
SMOD magnetic moments of magnetic atoms
KSMOD which magnetic moments are being refined
PHIH Psi values (phase shifts) of magnetic atoms
KPHIH which Psi values are being refined
LPHI which psi value corresponds to which operator
NPHI number of Psi values for each atom
FCENT is true for an atom whose centric partner can have a phase shift
IPTAB number of the Psi to be used with each operator
SPIND orthogonal coordinates of spin vectors and derivatives

Declared by

CALCFR to use
CALCMG to use SPIND
DFLTMG to use MAGAT
DOCHI1 to use NMAG MAGAT JMAGAT NMFORM
DOMAG to use NMAG MAGAT JMAGAT NMFORM ANGM SMOD PHIH LPHI NPHI SPIND
DOMAG1 to use NMAG MAGAT JMAGAT NMFORM ANGM SMOD PHIH LPHI NPHI
DOMAG2 to use NMAG MAGAT ANGM KANGM SMOD KSMOD PHIH KPHIH LPHI NPHI SPIND
FCHALC to use NMAG JMAGAT NMFORM
FMCALC to use NMAG JMAGAT NMFORM SMOD PHIH LPHI FCENT IPTAB SPIND
FMMPCA to use NMAG JMAGAT NMFORM SMOD PHIH LPHI FCENT IPTAB SPIND
LMAGPR to use KANGM KSMOD KPHIH
LMCALC to use NMAG JMAGAT NMFORM KANGM SMOD KSMOD PHIH KPHIH LPHI FCENT IPTAB SPIND
LMMPCA to use NMAG JMAGAT NMFORM KANGM SMOD KSMOD PHIH KPHIH LPHI FCENT IPTAB SPIND
MAGABS to use
MAGCNC to use NMAG ANGM SPIND
MAGCNL to use MAGAT ANGM NPHI SPIND
MAGCON to use JMAGAT ANGM SMOD FCENT
MAGVAR to use NMAG MAGAT KANGM KSMOD KPHIH
MPFORM to use NMAG NMFORM
MUCALC to use NMAG JMAGAT
PFORMF to use MAGAT NMFORM
PFOUT to use MAGAT NMFORM
PFSET to use MAGAT NMFORM
PSICON to use JMAGAT PHIH LPHI NPHI FCENT IPTAB
SPHELI to use JMAGAT ANGM SPIND
CHILSQ to use
DFLTCH to use MAGAT
LCHALC to use NMAG JMAGAT NMFORM
MAG3D to use NMAG MAGAT ANGM SMOD PHIH LPHI SPIND
MG3DGL to use NMAG MAGAT ANGM SMOD PHIH FCENT IPTAB SPIND
MMPLSQ to use
MVENTR to use NMAG MAGAT ANGM SMOD PHIH IPTAB SPIND
MVENTX to use MAGAT

Symbolic parameters used

ATOM set to 250 dimensioning MAGAT
MGAT set to 20 dimensioning JMAGAT NMFORM ANGM KANGM SMOD KSMOD PHIH KPHIH LPHI NPHI FCENT IPTAB SPIND
PSIS set to 4 dimensioning PHIH KPHIH LPHI
SY+1 set to 49 dimensioning IPTAB

Common Block MAPDA

Specification

COMMON /MAPDA/U(3,3),OUTLIM(3,3),NX,NY,NXY,NH,NK,NHK,NKX,NDIM,
&DENS(10201),MODEF,NOBSIN,NUSED,SCALF1,SCALF2,DELTA,MODED,SMAX,
&MODET,SECZER(3),SECEND

Description

U Zone axes defining the axes of a map
OUTLIM max, min and step along each axis
NX,NY,NXY number of x, y, and x*y points
NH,NK,NHK,NKX,number of h, k and h*k values
NKX number points in kx grid
NDIM number of dimensions for map
DENS the calculated density
MODEF type of map
NOBSIN number of observations and NUSED number used
SCALF1 user scale
SCALF2 actual scale including area or volume
DELTA resolution length
MODED data format
SMAX maximum sin(theta)/lambda
MODET type of transformation
SECZER(3) base of sections
SECEND final z for this section

Declared by

ATMPLO to use OUTLIM NDIM MODET
ATMPLT to use OUTLIM NX NY
ERRMAP to use OUTLIM NX NY NXY NH NK NDIM DENS NOBSIN NUSED SCALF1 SCALF2 DELTA MODED SMAX
FORIER to use OUTLIM NDIM MODEF MODET SECEND
FOUR1D to use OUTLIM NX NY DENS MODEF NOBSIN NUSED SCALF1 SCALF2 DELTA MODED SMAX
FOUR1Z to use OUTLIM NX NY NXY NH NK NHK NKX DENS MODEF NOBSIN NUSED SCALF1 SCALF2 DELTA MODED SMAX SECZER
FOURGP to use OUTLIM NX NY NXY DENS MODEF NOBSIN NUSED SCALF1 SCALF2 DELTA MODED SMAX SECZER
GETMAP to use OUTLIM NX NY DENS NOBSIN NUSED
INPUTM to use OUTLIM NDIM MODEF SCALF1 DELTA MODED SMAX MODET
MAPDRW to use NX NY DENS
MAPFRA to use NX NY
MAPKEY to use NX NY
PLTTXT to use OUTLIM NDIM MODEF SCALF1 DELTA SECEND
PRNTMP to use OUTLIM NX NY NDIM DENS MODET SECEND
READMP to use NX NY DENS
SAVMAP to use OUTLIM NX NY NDIM DENS NOBSIN NUSED
SETFOU to use OUTLIM NX NY NXY NH NK NHK NKX NDIM SCALF1 SCALF2 DELTA SMAX MODET
STPLOT to use NX NY
SYMEQU to use NDIM MODEF SECZER SECEND
UNUSYM to use
USYM to use OUTLIM NDIM
FORFIG to use NDIM NOBSIN NUSED
FOURPL to use OUTLIM NDIM NOBSIN NUSED MODET

Common Block MAPGT

Specification

COMMON /MAPGT/ZGTVAL(20),ZCGT,IGT,IZGT,IDUMPG

Description

ZGTVAL Z values at which saved maps are to be "got"
ZCGT Current value, IGT current index,
IZGT number to be "got",IDUMPG number of dumps available

Declared by

BATCH to use IDUMPG
FORIER to use ZGTVAL ZCGT IGT IZGT
GETMAP to use IDUMPG
INITIL to use IDUMPG
INPUTM to use ZGTVAL IZGT
MAJUST to use IDUMPG
SETFOU to use ZGTVAL IZGT

Common Block MAPLAB

Specification

COMMON /MAPLAB/NLABS,SYSIZE(12),LABAT(12),LSYMB(12),LCOLOR(12),
&FOUNDL(12)
LOGICAL FOUNDL

Description

Atom and symbol information for labelling maps
NLABS number of different atoms to be labelled
SYSIZE Symbol sizes of the labels
LABAT identifying number of the atom to be labelled
LSYMB , LCOLOR The symbol and colour to use
FOUNDL A logical indicating whether this atom was found in the
section/projection

Declared by

ATMPLT to use all members
INPUTM to use NLABS SYSIZE LABAT LSYMB LCOLOR
SETFOU to use NLABS SYSIZE LABAT LSYMB LCOLOR

Symbolic parameters used

MLAB set to 12 dimensioning SYSIZE LABAT LSYMB LCOLOR FOUNDL

Common Block MAPRD

Specification

COMMON /MAPRD/ZRDVAL(20),ZCRD,IRD,IZRD,IDUMPR

Description

ZRDVAL(20) z values at which dumped maps are to be read

Declared by

BATCH to use IDUMPR
FORIER to use all members
INITIL to use IDUMPR
INPUTM to use ZRDVAL IZRD
READMP to use IDUMPR
SETFOU to use ZRDVAL IZRD

Common Block MAPSV

Specification

COMMON /MAPSV/ZSVVAL(20),ZCSV,ISV,IZSV,NDUMPS,NSAV

Description

ZSVVAL(20) z values at which maps are to be saved

Declared by

BATCH to use NDUMPS
FORIER to use all members
INITIL to use NDUMPS
INPUTM to use ZSVVAL IZSV
SAVMAP to use ZCSV NDUMPS NSAV
SETFOU to use ZSVVAL IZSV

Common Block MATDAT

Specification

COMMON /MATDAT/MATPNT(201),BLSQ(200)

Description

Pointers into least squares matrix

Declared by

APSHDS to use BLSQ
APSHFW to use BLSQ
APSHSF to use BLSQ
APSHT2 to use BLSQ
ELEMAT to use
MATCOR to use BLSQ
MATINV to use MATPNT BLSQ
MATSET to use MATPNT BLSQ
MATSHF to use BLSQ
MATTOT to use BLSQ
SHFESD to use BLSQ

Symbolic parameters used

BV+1 set to 201 dimensioning MATPNT
BVAR set to 200 dimensioning BLSQ

Common Block MCAL

Specification

COMMON /MCAL/FMCMOD,FMCSQR,FMCDER(200)

Description

FMCMOD The modulus of the magnetic interaction vector averaged over
domains
FMCSQR its square
FMCDER its derivatives with respect to the family 2 parameters

Declared by

CALCFR to use FMCMOD FMCSQR
CALCMG to use all members
LMCALC to use all members
LMMPCA to use all members
CHILSQ to use FMCMOD
LCHALC to use all members
MAGLSQ to use FMCMOD
MMPLSQ to use FMCMOD

Symbolic parameters used

F2VA set to 200 dimensioning FMCDER

Common Block MPODA

Specification

COMMON /MPODA/NMPAT,NMPOL,MPATAB(20),MPNMTB(250),NCLUMP,
&KCLUMP(100),MPTAB(21),POLAMP(200,6),KPOLMP(200),NCMAT,CONMAT(600,
&2)

Description

NMPAT the number of atoms with multipole form factors
NMPOL the number of multipoles
MPATAB which atom corresponds to which multipole atom
MPNMTB which multipole atom corresponds to which atom
NCLUMP number of lvalue blocks
KCLUMP which of above are refined
MPTAB pointers to the multipoles of each multipole atom
POLAMP multipole amplitudes
KPOLMP which of above are refined
NCMAT number of constraint matrices
CONMAT Constraint matrices

Declared by

CONVMP to use NCLUMP KCLUMP POLAMP CONMAT
DOMPL2 to use NMPOL POLAMP KPOLMP
FMMPCA to use MPNMTB MPTAB MP
FMPCAL to use MPNMTB MP
JMPOL to use NMPAT MPATAB MPTAB MP POLAMP
LMMPCA to use MPNMTB MPTAB MP KPOLMP
LMPCAL to use MPNMTB MPTAB MP KPOLMP
MF5ADD to use NMPAT MPTAB
MPCON to use MPATAB
MPFORM to use
MPOVAR to use NMPOL KPOLMP
ORTFUN to use NMPOL NCLUMP KCLUMP POLAMP NCMAT CONMAT
PARNAM to use MPATAB
PARRD to use MPNMTB MPTAB
PFORMF to use MPATAB MPTAB POLAMP
PFOUT to use NMPAT MPATAB
PFSET to use NMPAT NMPOL MPATAB MPNMTB NCLUMP MPTAB POLAMP
PRMBLK to use NMPOL POLAMP KPOLMP
MMPLSQ to use NMPOL
MPLSQ to use NMPOL

Symbolic parameters used

ATOM set to 250 dimensioning MPNMTB
MBLK set to 100 dimensioning KCLUMP
MP+1 set to 21 dimensioning MPTAB
MPAT set to 20 dimensioning MPATAB
MPOL set to 200 dimensioning POLAMP KPOLMP

Common Block MPODAC

Specification

COMMON /MPODAC/MPNAM(200)
CHARACTER *4 MPNAM

Description

MPNAM multipole names

Declared by

CONVMP to use
FMMPCA to use
FMPCAL to use
JMPOL to use all members
LMMPCA to use
LMPCAL to use
ORTFUN to use all members
PARNAM to use all members
PARRD to use all members
PFORMF to use all members
PFSET to use all members

Symbolic parameters used

MPOL set to 200 dimensioning MPNAM

Common Block MREAD

Specification

COMMON /MREAD/IMREAD(19)

Description

IMREAD which M cards have been read

Declared by

INPUTM to use all members
SETFOU to use all members
FOURPL to use all members

Symbolic parameters used

MCRD set to 19 dimensioning IMREAD

Common Block MULPLY

Specification

COMMON /MULPLY/AMUL(3)

Description

Multiplication factor for indices

Declared by

MULIND to use all members

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