Least squares refinement from magnetic structure factor data
(paramagnetic version)
Description:
-
Main program for least squares refinement, of magnetic structure factor data
from (possibly) mixed nuclear and magnetic reflections
Paramagnetic structure factors with anisotropic susceptibility
Input:
-
The crystal data file must contain all cards needed for magnetic
and nuclear 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 magnetic and non-magnetic scattering
factors
Q cards
defining the magnetic structure (Q STYP PARA)
optionally:
-
T cards
giving anisotropic temperature factors
Additionally:
-
L cards
indicating which parameters should be refined
- Probably only REFI type 5 (flipping ratios) is useful
(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 the 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 which should be a list of hkl and structure factors or
flipping ratios in the format indicated by the
L MODE and REFI cards
.
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.
Just before the last cycle the user is asked for a name for the new crystal
data file.
Calls:
- APSHSF
CALCMG
CENTRE
DFLTCH
ERRIN2
ERRMES
LCHALC
LFCALC
LSETSF
MATCOR
MATINV
MATSET
MATSHF
MATTOT
MUCALC
NOPFIL
NWINSF
PARRUN
PARSSF
PREFIN
PRNCYC
RELATE
RFACS
RREFSF
SETFCM
SETPOL
STLSSF
VARMAK
VARSSF
WGHTSF
Common blocks used:
-
- /DEPMAT/ to use all members
- /DGEOM/ to use UM
- /FCAL/ to use FCMOD
- /IOUNIT/ to use LPT ITO LUNI
- /MCAL/ to use FMCMOD
- /NEWOLD/ to use AMAXSH
- /OBSCAL/ to use OBS GCALC YCALC DIFF NOBS WT
- /POLDA/ to use POLND
- /POSNS/ to use NATOM
- /PRBLEM/ to use NFAM LF1SP
- /REFINE/ to use NCYC NCYC1 LASTCY ICYC IPRNT MAG CONV
- /SCLDAT/ to use ISCALE SCALE
- /SCRACH/ to use MESSAG
*** CHILSQ updated C139 , DOCHI 1 and 2 to Library July 2005 ***
Classification:
General Least Squares Refinement . . . . . . . Main Program
Calls:
- DFLTCH
Called by:
- CHILSQ
DFLTCH
Common blocks used:
-
- /MAGDAT/ to use MAGAT
Calculates a magnetic structure factor and its derivatives.
Arguments:
-
On entry H is the 1x3 vector containing h,k,l
Prerequisite calls:
-
RECIP, SYMOP, SETANI, SETFOR and DOMAG must have been obeyed to set up
the structure factor calculation. (They are all called by SETFCM)
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
GMPRD
GMSUB
GMZER
MAGABS
ORTHO
RCMPRD
ROTSYM
RSCALP
SCALPR
UNIVEC
Called by:
- CHILSQ
Common blocks used:
-
- /ANISO/ to use KATF IAPT
- /BRAGG/ to use STHL SSQRD
- /CONSTA/ to use TWOPI VALMUB
- /MAGCHI/ to use all members
- /MAGDAT/ to use NMAG JMAGAT NMFORM
- /MCAL/ to use all members
- /NSYM/ to use NOPC CENTRC
- /PHASE/ to use JPHASE
- /POSNS/ to use KX AMULT KTF SITE KSITE
- /PRBLEM/ to use LVFST1 NVARF
- /QCALD/ to use all members
- /SYMDA/ to use TRANS
*** LCHALC new by PJB from LMCALC 20-Apr-2001 ***
Classification:
Magnetic Structure Factors . . . . . . . Crystallographic
P. Jane Brown
e-mail: brown@ill.fr
Institut Laue Langevin,
Grenoble, FRANCE