Common Block RADINT
Specification
COMMON /RADINT/N(20,5),FF(2,20,5),NTERMS(5),IRADF(5),NRADF
Description
-
Data for Slater expansion if radial wave functions
N(I,J) power of r in Ith term of Jth function
FF(1,I,J)) amplitude of Ith term of Jth function (Atomoc units)
FF(2,I,J)) exponent of Ith term of Jth function
NTERMS(J) number of terms in Jth function
IRADF(J) type of function (normalised or not)
NRADF totla number of functions given
Declared by
-
FORMFC to use
FF NTERMS IRADF NRADF
PFSET to use
IRADF NRADF
RADFUN to use
FF NTERMS IRADF NRADF
FORFAC to use
FF NTERMS IRADF NRADF
Symbolic parameters used
-
RADF set to 5 dimensioning N FF NTERMS IRADF
Common Block REFINE
Specification
COMMON /REFINE/IREF,NCYC,NCYC1,LASTCY,ICYC,MODERR(1),MODEOB(1),
&IPRNT(20),MAXCOR,IONLY(1),SIMUL,MAG,MPL,FIXED,DONE,CONV
LOGICAL SIMUL,MAG,MPL,FIXED,DONE
EQUIVALENCE (MODER,MODERR(1)),(MODOBS,MODEOB(1))
Description
-
IREF type of refinement (single crystal)
NCYC numer ot least squares cycles required
NCYC1,LASTCY numbers of first and last cycles
ICYC number of this cycle
MODERR type of refinement (profile)
MODEOB type of data (profile)
IPRNT(20) when to print
Print % correlations above MAXCOR
IONLY an only command is in effect
SIMUL indicates a simulation
MAG there are magnetic parameters
MPL there are multipole form factors
Declared by
-
APSHDS to use
ICYC
APSHFW to use
ICYC
APSHSF to use
ICYC SIMUL
APSHT2 to use
ICYC
CALCFR to use
CALCMG to use
IREF
CALCMP to use
IREF
CALCSF to use
IREF
CALDSM to use
MAG
DOCHI1 to use
MAG
DOMAG to use
MAG
DOMAG1 to use
MAG
DOMAG2 to use
DOMPL2 to use
MAG
FETSHF to use
ICYC
GEOMCO to use
IPRNT
IICD1 to use
NCYC NCYC1 LASTCY IPRNT MAXCOR SIMUL CONV
INOBGR to use
INPLSF to use
IREF MODEOB
LSETSF to use
MAG
MATCOR to use
MAXCOR SIMUL
MATINV to use
SIMUL
MATSET to use
SIMUL
MATSHF to use
SIMUL
MATTOT to use
SIMUL
MPFORM to use
MAG
NWINSF to use
IPRNT SIMUL
OTPUTI to use
LASTCY
PARRD to use
MPL
PFORMF to use
MAG
PFOUT to use
MAG
PFSET to use
MAG
PRNCYC to use
NCYC1 LASTCY ICYC IPRNT
RDFV to use
IONLY
RELATE to use
SIMUL
RFACS to use
IREF
RREFSF to use
IREF
SETFCM to use
MAG MPL
STLSFW to use
IREF
STLSSF to use
IREF
VARMAK to use
IONLY SIMUL
VARSDS to use
VARSMG to use
SIMUL
VARSSF to use
SIMUL
VARST2 to use
SIMUL
WGHTSF to use
CHILSQ to use
NCYC NCYC1 LASTCY ICYC IPRNT MAG CONV
MAGLSQ to use
IREF NCYC NCYC1 LASTCY ICYC IPRNT MAG CONV
MMPLSQ to use
IREF NCYC NCYC1 LASTCY ICYC MAG MPL CONV
MPLSQ to use
NCYC NCYC1 LASTCY ICYC MPL CONV
PALSQ to use
NCYC NCYC1 LASTCY ICYC IPRNT MAG CONV
SFLSQ to use
NCYC NCYC1 LASTCY ICYC IPRNT MAG CONV
SFTLSQ to use
NCYC NCYC1 LASTCY ICYC IPRNT MAG CONV
CALCTW to use
IREF
Symbolic parameters used
-
PHAS set to 1 dimensioning IONLY
SORC set to 1 dimensioning MODERR MODEOB
Common Block REFIPR
Specification
COMMON /REFIPR/RIET,CAIL,SAPS,APES,RAPS,TOF,CN,LX,SR,ED,PRECYC,
&TIC
LOGICAL RIET,CAIL,SAPS,APES,RAPS,TOF,CN,LX,SR,ED,PRECYC,TIC
Description
-
Logicals indicating particular types of least squares refinement
Common Block REFLNS
Specification
COMMON /REFLNS/REFH(3,1000),AMUL(1000),AICALC(1000),AIOBS(1000),
&ESDOBS(1000),SOMEGA(1000),GGCALC(200),MAXKK(1),KMIN,KMAX,KMOD,KNOW,
&DSTAR(1000),ISMAG(1000),DKDDS,KOM23
EQUIVALENCE (MAXK,MAXKK(1))
Description
-
Reflection data for profile refinement
Declared by
-
REINDX to use
REFH KNOW ISMAG
Symbolic parameters used
-
OMAX set to 200 dimensioning GGCALC
PHAS set to 1 dimensioning MAXKK
REFS set to 1000 dimensioning REFH AMUL AICALC AIOBS ESDOBS SOMEGA DSTAR ISMAG
Common Block REFS
Specification
COMMON /REFS/K(3,2),JJ(48,2),LL(48,2),R(500,2),SCALE(2),INC,II,NR,
&FF(3,2),ITEMS
Description
-
Holds a group of equivalent reflections read from an ".arr" file
K The labeling indices of the group
JJ the operator number for this equivalent
LL the number of entries for each equivalent reflection
R the data (ITEMS entries per reflection)
Declared by
-
ABSCOR to use
LL INC II ITEMS
INPUAR to use
JJ LL SCALE II NR FF ITEMS
STATIS to use
LL II ITEMS
ABSMSF to use
SCALE INC II ITEMS
AVEXAR to use
SCALE INC ITEMS
PATHS to use
LL SCALE INC II
INCMSF to use
JJ SCALE INC II NR ITEMS
SORGAM to use
LL SCALE INC II FF ITEMS
Common Block RSTATS
Specification
COMMON /RSTATS/RNUM,RDEN,RSNUM,RSDEN,RWNUM,RWDEN,RWSNUM,RWSDEN,
&CHI2
Description
-
Data for R factor calculations
Declared by
-
MATSHF to use
CHI2
RFACS to use
RNUM RDEN RSNUM RSDEN RWNUM RWDEN RWSNUM RWSDEN
MPLSQ to use
RNUM RDEN
P. Jane Brown
e-mail: brown@ill.fr
Institut Laue Langevin,
Grenoble, FRANCE