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SUBROUTINE VA05A (M,N,F,X,DSTEP,DMAX,ACC,
MAXFUN,IPRINT,W)

Minimises the sum of squares of given functions without requiring
the explicit calculation of derivatives.

Arguments:

On entry M,N,X,DSTEP,DMAX,ACC,MAXFUN,IPRINT,W should be set according to the
specification of VA05A

On exit X is set to contain the refined values of the parameters
F is set to the corresponding function values

Prerequisite calls:

A routine called CALFUN(M,N,F,X) must be provided to set the array F

Notes:

IPRINT must be the name of an integer, NOT an explicit integer

Calls:

MB11A MESS NEWLIN NEWPAG

Common blocks used:

/IOUNIT/ to use LPT ITO

*** VA05A updated by JCM from HARWELL ***

Classification:

General Least Squares Refinement . . . . . . . Utility

SUBROUTINE VARMAK(DEFALT,GETPAR,VARSXX,
DOTHER)

Makes variables for a LSQ cycle from given FIX/VARY and CONSTRAINT
lists.

Arguments:

DEFALT is a dummy name for a subroutine to be obeyed if no other
information is available about a parameter, and which gives out the values .TRUE./.FALSE. for fixed/varied by default.

GETPAR is a dummy name for a subroutine to be obeyed to get the next
parameter. It should be replaced by PARRUN in the single- crystal applications, RUNPAR for Profile Refinement.

VARSXX is the dummy name for a subroutine to be obeyed when all the
variables have been designated, to record "which variable" is this parameter" against all possible parameters for this application.
This method of recording the information is new to MK4.

DOTHER name of the dummy subroutine passed tp VARSXX to allow it to
deal with extra parameters.

Prerequisite calls:

Parameter naming must have been set up by LSETUP
All fixing, varying and constraining information must have been set up into the COMMON /LINKAG/ using routines ADDFIX, ADDCON, SUBCON
ADDVAR

Description:

Scans all available information about all parameters. Sets up tables of: LVRPR "which parameter is this variable" (holds a packed KK value)
LBSVR "which variable is this basic variable" (all +ve)
LVRBS "which basic is this variable" (+=basic, -=redundant)
LRDVR "which variable is this redundant variable"

Stores all the constraints relevant to this cycle in /CONSTR/
Sets up various useful quantities:
LVARB=number of basic variables
LVARV=number of variables
NVARF()=numbers of variables in each phase in each family
NBARF()=numbers of basics in each phase in each family
LVFST1()=1 BEFORE starting place in a derivative vector for a
particular family of a particular phase, i.e. which is the last variable before the first variable of that family.

LBFST()=1 BEFORE starting place in a basic variable vector for a
particular family of a particular phase, i.e. which is the last variable before the first basic variable of that family.

Calls VARSXX (application dependent) to store what used to be held in the big array LPRVR, i.e. "which variable is this parameter?"

Output:

Calls PRIVAR to print out its findings.

Calls:

ERRCHK GMZER KPAK KSAME NFIND PRIVAR

Called by:

DOMAG CHILSQ MAGLSQ MMPLSQ MPLSQ PALSQ SFLSQ SFTLSQ

Common blocks used:

/CONSTR/ to use JCONST JROWPT JCMAT AMOUNT NEXTJ
/DERBAS/ to use LVARB
/DERVAR/ to use LVARV
/IOUNIT/ to use LPT ITO
/LINKAG/ to use NUMFV KKFV KSTFV KTIME NUMCON KKCON AMCON KPTCON KSTCON
/PHASE/ to use NPHASE JPHASE
/POINTS/ to use all members
/PRBLEM/ to use NFAM LVFST1 LBFST1 NVARF NBARF
/REFINE/ to use IONLY SIMUL
/SOURCE/ to use NSOURC JSOURC

*** VARMAK updated by PJB C105 Apr-2001 ***

Classification:

General Least Squares Refinement . . . . . . . Setting Up

SUBROUTINE VARSDS

Makes variables for cell parameters and propagation vector for
d-spacing LSQ.

Prerequisite calls:

Only useful if called from DSLSQ or similar. Expects suitable type of Least Squares to be set up.

Description:

First clears all possible parameters for this application to be fixed.
Then scans all variables as made by VARMAK, identifies each variable as a type of parameter, and calls individual routines to record the information.

Calls:

ERRMES PROPAG PUNPAK

Common blocks used:

/DERVAR/ to use LVARV
/POINTS/ to use LVRBS LVRPR

*** VARSDS updated by PJB 29-Sept-93 ***

Classification:

Specific Least Squares Refinement . . . . . . . Setting Up

SUBROUTINE VARSMG

Records variable pointers for all variables in magnetic
structure-factor LSQ.

Prerequisite calls:

VARMAK has set up the variables

Description:

First clears all possible parameters for this application to be fixed.
Then scans variables as made by VARMAK. Identifies each variable as a type of parameter, and calls individual routines to record the information.

Calls:

MAGVAR PUNPAK

Called by:

DOMAG DOMAG2 PALSQ

Common blocks used:

/DERVAR/ to use LVARV
/POINTS/ to use LVRPR
/REFINE/ to use SIMUL

*** VARSMG by JCM 16 Nov 90 ***

Classification:

Specific Least Squares Refinement . . . . . . . Setting Up

SUBROUTINE VARSSF(DOTHER)

Records variable pointers for all variables in structure-factor
LSQ.

Arguments:

DOTHER is the name of a logical function to record the variable pointers for parameters not in the basic structure factor set (F2PARS) it is LDUMMY for simple structure factor LSQ.

Prerequisite calls:

VARMAK has set up the variables

Description:

First clears all possible parameters for this application to be fixed.
Then scans variables as made by VARMAK. Identifies each variable as a type of parameter, and calls individual routines to record the information.

Calls:

ERRMES PUNPAK

Called by:

CHILSQ MAGLSQ MMPLSQ MPLSQ SFLSQ SFTLSQ

Common blocks used:

/DERVAR/ to use LVARV
/NEWOLD/ to use IGEN ISPC KPACK
/POINTS/ to use LVRPR
/REFINE/ to use SIMUL

*** VARSSF by PJB C105 Apr-2001 ***

Classification:

Specific Least Squares Refinement . . . . . . . Setting Up

SUBROUTINE VARST2

Makes variables for zero and cell for T2 type LSQ

Prerequisite calls:

Only useful if called from T2LSQ or similar. Expects suitable type of Least Squares to be set up.

Description:

First clears all possible parameters for this application to be fixed.
Then scans all variables as made by VARMAK, identifies each variable as a type of parameter, and calls individual routines to record the information.

Calls:

PUNPAK

Common blocks used:

/DERVAR/ to use LVARV
/POINTS/ to use LVRBS LVRPR
/REFINE/ to use SIMUL
/ZEROPT/ to use KZERO

*** VARST2 by JCM 17 Aug 92 ***

Classification:

Specific Least Squares Refinement . . . . . . . Crystallographic

FUNCTION VCTMOD(SCALE,H,IR)

Calculates the modulus of the vector H, in either space.

Arguments:

On entry H is a 1x3 array holding the given vector
SCALE is the number by which to multiply the answer
IR indicates the required space. The modulus is calculated
in real space if IR=1, reciprocal if IR=2.

Notes:

Multiplies by the input quantity SCALE - useful if SCALE is equal to say, lambda/2

Called by:

ANGRAD ASPHFF ATMPLO BNDLST BONDA BONDER CALCFR CALCGR CALCMG CALCMP CALCSF CALPOL ERRMAP EXTPAR FCALC FIXUNI FMPCAL FOUR1D FOUR1Z FOURGP GENMAG GENMUL GETGEN INOBGR LMCALC LMMPCA LMPCAL PFORMF SETFOU SETGEN SYMUNI CALMSF GENREF GETMSF GETSFZ MAGPOW POWDER CALCTW SORGAM

Common blocks used:

/CELPAR/ to use CPARS

*** VCTMOD by JCM 26 Apr 84 ***

Classification:

Basic Crystallography . . . . . . . Crystallographic

FUNCTION VECOUP(J1,M1,J2,M2,J,M)

Calculates Clebsch-Gordon vector coupling coefficient

Arguments:

J1,M1,J2,M2,J,M are the angular momentun quanum numbers
They are floating point numbers, only because they may be half integral.
On exit VECOUP holds the answer

Calls:

ERRMES FACT

Called by:

THREEJ

*** VECOUP updated by PJB 23-Jun-98 ***

Classification:

Mathematical Functions . . . . . . . Utility

SUBROUTINE VECPRD(VEC1,VEC2,PRD)

Calculates the vector product of two 1x3 vectors.

Arguments:

On entry VEC1 and VEC2 hold 1x3 real vectors
On exit PRD = the vector product of VEC1 cross VEC2

Called by:

ANGDIR ATMPLT CALCMG CALPOL FIXUNI GETDC LATVCS MAGDIR PLN3AD POLUNI PRMTIV SETDC SETGEN SPHELI SYMUNI TRYUNI UNITID USYM CALQSF OVERLA MAKROT PALSQ

*** VECPRD by JCM ***

Classification:

Matrices and Vectors . . . . . . . Utility

SUBROUTINE VOCAB(WORD,MEAN,NW)

Adds a given set of vocabulary and meanings to the Least Squares
total vocabulary.

Arguments:

On entry WORD is an array of NW A4 words
MEAN is a corresponding (3,NW) array of integers, being the family,
genus and species assigned to the word

Prerequisite calls:

In /WDSPC/ IWDNUM should hold the existing number of entries in LSQWD.
If used in a PR context:
In /PHASE/ KPHASE should hold the relevant phase (or zero if for all phases)
In /SOURCE/ KSOURC should hold the relevant source (or zero for all sources)

Description:

Copies the word array to LSQWD, starting at entry IWDNUM+1
If the first of a triplet in MEAN is negative, copies it to IWDSPC
Otherwise packs the triplet according to preset packing to IWDSPC
Updates IWDNUM, checking it.

Calls:

ERRCHK KPAK

Called by:

LSETSF

Common blocks used:

/PHASE/ to use KPHASE
/SOURCE/ to use KSOURC
/WDSPC/ to use all members
/WORDS/ to use all members

*** VOCAB by JCM 4 Aug 90 ***

Classification:

General Least Squares Refinement . . . . . . . Setting Up

SUBROUTINE VOIGT(X,SIGMA,GAMMA,YVAL,DERX,
DERS,DERG)

Calculates normalised Voigt function

Description:

.. VOIGT is the normalised VOIGT function; a convolution of a
normalised Gaussian (half-width= sigma) and Lorentzian (Cauchy) function (full-width at half-height= width). The function is calculated by noting that the VOIGT function is, to within a scale factor, equal to the real part of the complex error function.

Calls:

WERF

*** VOIGT by WIFD Jun 84 ***

Classification:

Mathematical Functions . . . . . . . Utility

Contents Manual
P. Jane Brown e-mail: brown@ill.fr
Institut Laue Langevin,
Grenoble, FRANCE