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PROGRAM MPCLSQ

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

Description:

Main program for least squares refinement, of Flipping ratios with
Multipole description of form factors and anisotropic susceptibilities.
Extinction corrections can be included.

Input:

The crystal data file must contain all cards needed for structure factor calculations vis:
S cards giving the symmetry.
A C card with the cell dimensions.
A cards defining the atoms, their positions and isotropic. temperature factors.
F cards giving the scattering factors
J cards describing the multipoles to be used
W ROTN cards giving the orientation of the multipole axes and possibly
W RADF cards giving radial wave-funtions to be used to calculate the radial form factors
Q cards defining the magnetic structure (Q STYP PARA) with, for each
magnetic atom a

Q <atomName> CHI card giving the starting values for the components of
anisotropic suceptibility. If only one values is given the refinement will start from a isotropic susceptibility of that value
optionally:
T cards giving anisotropic temperature factors

Additionally:
L cards indicating which parameters should be refined
(see the CCSL users' manual)

I cards which may have the words words NCYC, CYCL1, PRIN,
MCOR and CONV.
NCYC the number of least squares cycles (default 3)
CYC1 the number to be assigned to the first cycle (default 1)
PRIN frequency at which output lists are printed
PRIN = 0 no printing
PRIN = 1 first cycle
PRIN = 2 last cycle
PRIN = 3 first and last cycles
PRIN = 4 every cycle

MCOR controls the correlations printed at tyhe end of the job
(default +70)
MCOR = 0 whole correlation matrix printed
MCOR = -ve no printing
MCOR = +ve correlations above MCOR printed

CONV convergence criterion; LSQ cycling is terminated if the
maximum shift/esd < CONV (default 0.01)

The data file should be a list of hkl and flipping ratios in the format indicated by the L MODE and REFI cards (default extension .fr).

Output:

The usual listing file reporting the data which have been read. This file also contains the output listings requested by the I PRIN card as well as the R-factors and chisqrd at the end of each least squares cycle.
A new crystal data file corresponding to the structure at the end of the least squares refinement.

Running the program:

On running the program the user is asked for the name of the crystal data file and the name of the file containing the structure factor data.
The value of \$\chi^2\$ at the end of each cycle is reported on the terminal.
After the last cycle user is asked for a name for the new crystal data file.

Calls:

APSHSF ATOPOS CALCFR CALCMG CALPOW CENTRE CHITRN DFLTMC ERRMES GMEQ INDFIX LFCALC LSETSF MATCOR MATINV MATSET MATSHF MATTOT MUCALC NWINSF OPSYM PARRUN PARSSF PFOUT PFSET PREFIN PRNCYC RECIP RELATE RFACS SETABS SETANI SETFOR STLSSF SYMOP TCHMPC VARMAK VARSSF WGHTSF

Common blocks used:

/DERBAS/ to use LVARB
/DSOURC/ to use NUMSRC JSRC MSRC NOBSRC SRCPAR
/EXTN/ to use IEXTYP CEXT PATHS
/FCAL/ to use FCMOD
/IOUNIT/ to use LPT ITO
/MAGCHI/ to use FIELD
/MCAL/ to use FMCMOD
/NEWOLD/ to use AMAXSH
/MPODA/ to use NMPOL
/OBSCAL/ to use OBS GCALC YCALC DIFF SUMWD WT
/POLDA/ to use POLUP POLDW POLND
/POSNS/ to use NATOM
/PRBLEM/ to use NFAM LF1SP
/REFINE/ to use IREF NCYC NCYC1 LASTCY ICYC MAG MPL CONV
/SCLDAT/ to use ISCALE SCALE
/SFDATA/ to use all members
/SFHEDC/ to use all members
/SFHEDP/ to use all members

*** MPCLSQ updated by PJB for tensor structure factors October 2009 ***

Classification:

Multipole Form Factors . . . . . . . Main Program

LOGICAL FUNCTION DOTHER(NN,MODE)

Logical utility function to cope with new Least squares parameters

Description:

DOTHER is meant to simplify construction of new least squares programs
It just passes its arguments to other logical functions to see whether they can deal with them

Common blocks used:

*** DOTHER new by PJB June 2005 ***


LOGICAL FUNCTION DFLTMC(IFAM,IGEN,ISPC)

Calls:

DFLTMC

Called by:

MPCLSQ DFLTMC

Common blocks used:

/MAGDAT/ to use MAGAT
/MPODAC/ to use all members


SUBROUTINE TCHMPC(H)

Calculates magnetic structure factor tensors and derivatives on
K-based axes with multipole form factors for anisotropic paramagnets

Arguments:

On entry H is the 1x3 vector containing h,k,l

Prerequisite calls:

RECIP, SYMOP, SETANI, SETFOR and DOCHI must have been obeyed to set up the structure factor calculation.
The LSQ environment must have been set up by a suitable MAIN program (like
SFLSQ) which has called LSETUP and VARMAK.

Description:

On exit, in /MCAL/:
FMCMOD = modulus of FMC
FMCSQR = squared modulus of FMC
FMCDER is an array containing the derivatives of FMCMOD wrt the family
2 (structure) parameters, ALL MULTIPLIED BY FMCMOD.
(Note the difference from the specification of LFCALC's derivatives)

On exit, in /QCAL/:
Q is an array containing the magnetic interaction vectors for each domain
in general there will be NDOM*KCENT domains

On exit, in /QCALD/:
FQCDER is an array containing the derivatives of the Q's with respect to
all the family 2 parameters.

All the above will be zero if h,k,l is a magnetic absence

Notes:

Note the existence also of LFCALC (nuclear structure factors for LSQ)
FMCALC (magnetic structure factors)
FCALC (nuclear structure factors)

Calls:

ANITF C1MSCA CGMADD CGMSCA CGMZER CMRSCA FORMFA FORMFC GMPRD GMSCA GMZER MAGABS PFORMF PRJECT RCMPRD ROTSYM SCALPR TRAN2K

Called by:

MPCLSQ

Common blocks used:

/ANISO/ to use KATF IAPT
/BRAGG/ to use STHL SSQRD
/CONSTA/ to use TWOPI FOURPI VALMUB
/MAGCHI/ to use all members
/MAGDAT/ to use NMAG JMAGAT NMFORM
/MCAL/ to use FMCMOD FMCSQR FMCDER
/MPODA/ to use MPNMTB MPTAB MP KPOLMP
/NSYM/ to use NOPC CENTRC
/PHASE/ to use JPHASE
/POLFOR/ to use MPFOR MPLFOR
/POSNS/ to use KX AMULT KTF SITE KSITE
/PRBLEM/ to use LVFST1 NVARF
/SYMDA/ to use TRANS

*** TCHMPC new by PJB from LCHALC June 2005 ***

Classification:

Magnetic Structure Factors . . . . . . . Crystallographic

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P. Jane Brown

Institut Laue Langevin,
Grenoble, FRANCE