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)
One or more data files which should be lists of hkl and observations of the
type and in the format indicated by the values of REFI and MODE. For
single data sets MODE and REFI may be given on an
L card
, but with multiple
data sets they must be given interactively along with the file name. The
relative wieghts to be given to different data sets is also given there.
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
CALCFR
CALCGM
CALCMG
DFLTMP
ERRMES
GMEQ
INDFIX
LFCALC
LMMPCA
LOGMAG
LSETSF
MAGCNL
MATCOR
MATINV
MATSET
MATSHF
MATTOT
NWINSF
OPSYM
PARRUN
PARSSF
PFOUT
PFSET
PREFIN
PRNCYC
RECIP
RELATE
RFACS
SETABS
SETANI
SETFOR
SETPOL
STLSSF
SYMOP
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
- /NEWOLD/ to use AMAXSH
- /MCAL/ to use FMCMOD
- /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
- /SFDATA/ to use NDATA HS GOBS WGTS JSCALE CPARS
- /SCLDAT/ to use ISCALE SCALE
- /SYMMAG/ to use MTYP FERA HELI
*** 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
Institut Laue Langevin,
Grenoble, FRANCE