Library SectionO

LOGICAL FUNCTION ONCARD(C,WORD,A)

Finds a card which starts with the given letter and word, and
reads one number from it.

Arguments:

On entry C is the first letter of card sought,

WORD is the A4 word to be found anywhere on any card starting

: with the given letter C

On exit A is a real number, set (if the word was found) to the number

: following WORD.

Description:

ONCARD is set .TRUE. if the word is found, otherwise .FALSE.

Calls:

CARDIN INPUTI LETTER RDREAL RDWORD

Called by:

BIGGAM CDFIN GEOMCO ICDFMT IICD1 IICD3 MAGDIR SETGEN SPACE SYMFRI SYMOP WGHTLS ADDFC AVEXAR BONDS MPLSQ PALSQ

Common blocks used: /CARDRC/ to use NYZ /IINFO/ to use all members /IINFOW/ to use all members

* ONCARD corrected by JCM 6 Mar 89 *

Classification:

CCSL Input/Output Routines . . . . . . . Utility

SUBROUTINE OPMSYM

Prints out the magnetic symmetry operations.

Prerequisite calls:: DOMAG1 and DOMAG2
Description:: The sequence numbers of the operators printed are the same as those given by OPSYM
Output:: The relevant operator list is written to unit LPT.
Calls:: MESS NUMDEN
Called by:: MAGSYM
Common blocks used: /IOUNIT/ to use LPT /NSYM/ to use NOPC CENTRC /SATELL/ to use KSTAB /SYMMAG/ to use MSTAB OTRSYM

* OPMSYM corrected by PJB C4.13 November 2008 *

Classification:

Basic Crystallography . . . . . . . Crystallographic

SUBROUTINE OPNFIL(L,M)

Opens file L according to requirements given in M; L may be
preset.

Arguments:: If on input L=-9999, behaves as L=NOPFIL(M)
If L >= 0, behaves similarly, but uses unit number L
Sets L=unit number used
For meanings of M, see NOPFIL
Output:: Opens unit (either L or chosen from table in IOTAB in /LOONEY)
Fills in tables in /LOONEY and /FINAME
Calls:: ERRIN2 NOPFIL
Called by:: FORIER INITIL INOBGR MAJUST NEWCD NWINSF PREFIN
Common blocks used: /FINAME/ to use all members /IOUNIT/ to use LPT ITI ITO /LOONEY/ to use all members

* OPNFIL updated by JCM 1 Aug 88 *

Classification:

CCSL Input/Output Routines . . . . . . . Utility

SUBROUTINE OPSYM(ISYM)

Prints out the symmetry operators in either real or reciprocal
space.

Arguments:

If ISYM=1 Prints out the NLAT non-primitive lattice translations and

: the NOPC coordinates of general equivalent positions held in
ALAT and SYM in COMMON /SYMDA/

If ISYM=2 The printing is required in reciprocal space, and equivalent

: reflection indices and their relative phases are printed.

Description:

The sequence numbers of the operators are printed. These are useful for referring to specific operators.

Output:

The relevant operator list is written to unit LPT.

Calls:

FRACT GMEQ MESS NUMDEN TRANSQ

Called by:

PFSET SETFC SETFCM ARISNP ARRINC ARRNGE ARRSNP BONDS CALQSF FORFIG FOURPL MMPLSQ MPCLSQ MPLSQ SFTLSQ

Common blocks used: /CHARS/ to use LETLOW ISPCE IDIGIT /FRIED/ to use FRIEDL /IOUNIT/ to use LPT /NSYM/ to use NOPC NLAT CENTRC /SCRAT/ to use all members /SYMDA/ to use SYM TRANS ALAT /SYMTAB/ to use INVERS

* OPSYM by JCM 11 Apr 83 *

Classification:

Basic Crystallography . . . . . . . Crystallographic

SUBROUTINE ORTFUN(I,KMAX,VAL,MODE)

Finds the best set of orthonormal functions compatible with
symmetry based on the users input, and hence defines the multipoles to refine.

Arguments:

On entry KMAX = 2l+1, VAL the initial amplitude of function I
MODE = 1 First function - set up

: > 1 Try function I = 0 No more functions - tidy up

Calls:

ERRCHK ERRMES GMEQ GMINV GMPRD MESS NAMPOL

Called by:

PFSET

Common blocks used: /IOUNIT/ to use LPT IOUT /MPODA/ to use NMPOL NCLUMP KCLUMP POLAMP NCMAT CONMAT /MPODAC/ to use all members /SCRAT2/ to use all members

* ORTFUN corrected by PJB 2-Jan-96 *

Classification:

Multipole Form Factors . . . . . . . Setting Up

SUBROUTINE ORTHG(IOP)

Calculates matrices for the transformation of vectors in real or
reciprocal space, between crystallographic and orthogonal axes.

Arguments:

On entry IOP=1 means do not print result; =2 means print

Description:

The orthogonal set are defined as follows:

: X is parallel to a*
Z is parallel to c
Y makes up a right handed set.

Thus H(orth) = h(cryst) times matrix ORTH.
H is is real space for matrix ORTH(,,1), and reciprocal for (,,2)

Called by:

RECELL

Common blocks used: /CELPAR/ to use CELL ORTH /IOUNIT/ to use LPT

* ORTHG updated by JCM 11 Aug 88 *

Classification:

Basic Crystallography . . . . . . . Setting Up

SUBROUTINE ORTHO(H,OH,IR)

Carries out conversions between crystallographic and orthogonal
axes.

Arguments:

H(3) is the input vector
OH(3) is the transformed vector
IR indicates which conversion is required:

Prerequisite calls:

RECIP should have read the cell dimensions.

Description:

If IR=1 H is a real space vector on crystallographic axes and OH a vector

: on the standard orthogonal axes

IR=2 H is a reciprocal vector on crystallographic axes and OH is on

: the orthogonal axes

IR=-1 H is on orthogonal axes and OH on real crystallographic axes
IR=-2 H is on orthogonal axes and OH on reciprocal crystallographic axes

Notes:

The standard orthogonal axes are defined with x parallel to (100) z parallel to [001] and y making up a righ-handed orthogonal set.
The matrices used in the conversions are those printed out by RECIP

Calls:

GMPRD

Called by:

ALRPOL BNDLST CALCGM CALCPA FCHALC GETDC MAGDIR MAGDOM RESOL SETDC SPACE SPGNAM TRAN2K USYM CALQSF ANGLD3 MAG3D PERSPC MG3DGL PALSQ SORASY

Common blocks used: /CELPAR/ to use ORTH

* ORTHO corrected by PJB 25 Jun 86 *

Classification:

Basic Crystallography . . . . . . . Crystallographic

SUBROUTINE OTPUTI

Outputs a new
I card after a LSQ refinement, updating the cycle number.

Output:: Writes the new card to unit NEWIN.
Calls:: ERRMES INTCHR INTDIG LENGT RDREAL RDWORD
Called by:: NWINDS NWINFW NWINSF NWINT2
Common blocks used: /IINFOW/ to use all members /NEWOLD/ to use NEWIN /REFINE/ to use LASTCY

* OTPUTI updated by JCM 14 Jul 86 *

Classification:

General Least Squares Refinement . . . . . . . Crystallographic

P. Jane Brown

Institut Laue Langevin,
Grenoble, FRANCE

Finds a card which starts with the given letter and word, and reads one number from it.

Arguments:

Description:

Calls:

Called by:

Common blocks used:

*** ONCARD corrected by JCM 6 Mar 89 ***

Classification:

Prints out the magnetic symmetry operations.

Prerequisite calls:

Description:

Output:

Calls:

Called by:

Common blocks used:

*** OPMSYM corrected by PJB C4.13 November 2008 ***

Classification:

Opens file L according to requirements given in M; L may be preset.

Arguments:

Output:

Calls:

Called by:

Common blocks used:

*** OPNFIL updated by JCM 1 Aug 88 ***

Classification:

Prints out the symmetry operators in either real or reciprocal space.

Arguments:

Description:

Output:

Calls:

Called by:

Common blocks used:

*** OPSYM by JCM 11 Apr 83 ***

Classification:

Finds the best set of orthonormal functions compatible with symmetry based on the users input, and hence defines the multipoles to refine.

Arguments:

Calls:

Called by:

Common blocks used:

*** ORTFUN corrected by PJB 2-Jan-96 ***

Classification:

Calculates matrices for the transformation of vectors in real or reciprocal space, between crystallographic and orthogonal axes.

Arguments:

Description:

Called by:

Common blocks used:

*** ORTHG updated by JCM 11 Aug 88 ***

Classification:

Carries out conversions between crystallographic and orthogonal axes.

Arguments:

Prerequisite calls:

Description:

Notes:

Calls:

Called by:

Common blocks used:

*** ORTHO corrected by PJB 25 Jun 86 ***

Classification:

Outputs a new I card after a LSQ refinement, updating the cycle number.

Output:

Calls:

Called by:

Common blocks used:

*** OTPUTI updated by JCM 14 Jul 86 ***

Classification:

Finds a card which starts with the given letter and word, and
reads one number from it.

* ONCARD corrected by JCM 6 Mar 89 *

* OPMSYM corrected by PJB C4.13 November 2008 *

Opens file L according to requirements given in M; L may be
preset.

* OPNFIL updated by JCM 1 Aug 88 *

Prints out the symmetry operators in either real or reciprocal
space.

* OPSYM by JCM 11 Apr 83 *

Finds the best set of orthonormal functions compatible with
symmetry based on the users input, and hence defines the multipoles to refine.

* ORTFUN corrected by PJB 2-Jan-96 *

Calculates matrices for the transformation of vectors in real or
reciprocal space, between crystallographic and orthogonal axes.

* ORTHG updated by JCM 11 Aug 88 *

Carries out conversions between crystallographic and orthogonal
axes.

* ORTHO corrected by PJB 25 Jun 86 *

Outputs a new
I card after a LSQ refinement, updating the cycle number.

* OTPUTI updated by JCM 14 Jul 86 *