Magnetic least squares with multipole description of form factors
Description:
-
Main program for least squares refinement, of magnetic structure factor data
with multopole description of magnetic form factors
from (possibly) mixed nuclear and magnetic reflections
the magnetic symmetry is allowed to be less than the nuclear symmetry.
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
J Cards describing the multipoles to be used
Q cards
defining the magnetic structure
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
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 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 or gammas in the format indicated by the L MODE
and REF
I 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
ATOPOS
CALCMG
DFLTMP
ERRIN2
ERRMES
LFCALC
LMMPCA
LOGMAG
LSETSF
MAGCNL
MATCOR
MATINV
MATSET
MATSHF
MATTOT
NOPFIL
NWINSF
OPSYM
PARRUN
PARSSF
PFOUT
PFSET
PREFIN
PRNCYC
RECIP
RELATE
RFACS
RREFSF
SETANI
SETFOR
SETPOL
STLSSF
SYMOP
VARMAK
VARSSF
WGHTSF
Common blocks used:
-
- /FCAL/ to use FCMOD
- /IOUNIT/ to use LPT LUNI
- /NEWOLD/ to use AMAXSH
- /MCAL/ to use FMCMOD
- /MPODA/ to use NMPOL
- /OBSCAL/ to use OBS GCALC YCALC DIFF NOBS WT
- /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
- /SCRACH/ to use MESSAG
- /SYMMAG/ to use MTYP
*** MMPLSQ updated by PJB 1-July-2005 ***
Classification:
Multipole Form Factors . . . . . . . Main Program
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 ***
P. Jane Brown
e-mail: brown@ill.fr
Institut Laue Langevin,
Grenoble, FRANCE