Appendix AAlphabetic List

A
ABMULT: Forms transmission (=1/absorption) factors or related integrals.
ABSCOR: Applies absorption corrections to groups of equivalent reflections.
ABSOR: Forms a transmission (=1/absorption) factor or related integrals.
ADDANG: Finds an angle in the tables for geometric constraints, or adds it if absent.
ADDATM: Finds an atom in the tables for geometric constraints, or adds it if absent.
ADDBON: Finds a bond in the tables for geometric constraints, or adds it if absent.
ADDCON: Adds a constraint to the list held in LSQ programs.
ADDELM: Adds the element IEL to the subgroup defined by ITAB
ADDFIX: Entry to FIXVAR
ADDFX5: Entry to FIXVAR
ADDPLN: A dummy routine at the moment, called when setting slack constraints
ADDSPC: To pad a word with spaces to length lword
ADDTOR: Finds a torsion angle in the tables for geometric constraints, or adds it if absent.
ADDVAR: Entry to FIXVAR
ADDVR5: Entry to FIXVAR
ADJUST: Applies a (possibly fudged) shift to a given LSQ parameter.
AINOUT: Multiple function routine called by ARRNGE type programs to process sort items.
ALNINT: Performs linear interpolation, suitable for profile backgrounds etc.
ALRPOL: Calculates the reciprocals of Lorentz and polarisation factors.
ANGDIR: Calculates D3 or 4-circle angles from direction cosines.
ANGERS: To calculate esd's in bond angles
ANGLST: Lists all angles at one source atom made by a given list of bonds.
ANGRAD: Calculates the angle in radians between two vectors, in either space.
ANITF: Forms the contribution to the anisotropic temperature factor on an atom N from indices H.
APSHDS: Applies shifts for during d-spacing refinement.
APSHFW: Applies shifts for Forsyth & Wells scattering factor coefficient refinement.
APSHSF: Applies shifts to all variables in single crystal structure factor based LSQ, and prints the results.
APSHT2: Applies shifts for reciprocal cell quadratic products and zero during 2theta refinement.
ARCCOS: Calculates an arc cosine.
ARPRIN: A multi-mode routine to produce the output in ARRNGE type main programs.
ARREAD: Multiple entry routine to deal with reading items for ARRNGE type programs.
ARROW: Writes postscript output to plot an arrow in MAG3D
ASK: Writes a message on unit ITO and reads an interactive answer to /SCRACH/.
ASPHFF: Calculates an aspherical form factor for a cubic space group.
ASUNIT: Produces reflection indices in the asymmetric unit, related to those given.
ATMPLO: Plots atom positions on a map.
ATMPLT: Plots atom positions on a map.
ATOGEN: Generates a set of equivalent positions.
ATOMS: Makes a real space unit cell full of related atomic positions.
ATOPOS: Reads and interprets all given A cards.
ATSPEC: Makes the 16-character specification of a symmetry related atom from its packed specification.
AXIS: Finds the axis of a given rotation matrix.
B
BATCH: Signals batch running, not interactive.
BIGCHA: Writes on unit LPT up to 9 characters in large letters.
BIGGAM: Deals with gammas whose value is greater than one, in SORGAM. There is also the entry SETGAM to set up the calculation.
BINDIG: Tests for the presence of a given binary digit within an integer.
BITSET: Sets or tests a single bit in a word.
BJ: Calculates Bessel functions of order 1 or 2.
BNDLST: Writes out and saves a list of bonds from one atomic position.
BONCOS: Given 3 bonds forming a triangle, calculates the angle opposite the first, its sine and cosine, and its derivatives wrt all 3 bonds.
BONDA: Calculates the angle between two bonds.
BONDER: Calculate a bond and its derivatives for slack constraints.
BONERR: To calculate the esd's in bondlengths
BONTRI: Given two bonds with a common atom, completes the triangle and identifies the atom.
BRILL: Returns the value of the Brillouin function.
C
C1MSCA: Multiplies every element of the REAL matrix A by the COMPLEX scalar SCALE.
CALCDS: Calculates d star squared, and its derivatives wrt reciprocal cell quadratic products.
CALCFR: Calculates GCALC = the flipping ratio and its derivatives for twinned crystals
CALCFW: Calculates the Forsyth & Wells exponential function which approximates to observed scattering factor curves.
CALCGR: Gives the calculated function for grouped single crystal Least Squares.
CALCMG: Calculates GCALC and its derivatives for structures which may have mixed magnetic and nuclear reflections.
CALCMP: Makes the calculated function and derivatives for single crystal LSQ with multipoles.
CALCSF: Makes the calculated function and derivatives for single crystal LSQ.
CALDSM: Calculates d star squared, and its derivatives wrt reciprocal cell quadratic products and components of propagation vector.
CALPOL: Calculates scattered polarisations and their derivatives for structures which may have mixed magnetic and nuclear reflections.
CARDIN: Finds the record number IDEN in the DIRECT ACCESS file on unit IO10, which is a copy of the Crystal Data File.
CDFIN: Reads in one Crystal Data File and copies it to direct access unit number IO10, starting at record number ID.
CDSCAN: Finds the next card which starts with the letter given in CH, and has then a word which is one of the collection given in WORDS.
CELDER: From h,k,l calculates d* squared and its derivatives, and sets SSQRD.
CELLMA: Makes the matrix to transform the variance/covariance matrix for the quadratic products to that for a,b,c etc
CELMAT: Sets up the matrix to convert derivatives wrt A,B,C . . (cell quadratic products in real space) to derivatives wrt A*, B*, C*, . . in reciprocal space.
CELNEW: Writes out a new C card after cell parameter refinement.
CELREL: Transfers any relations which exist between cell parameters from their own COMMON to the general "contraint/fixing" COMMON.
CELSDP: Prints the esds of real cell parameters after a cycle of refinement.
CELSHF: Applies a shift to a cell quadratic product.
CELVAR: Entry to CELSHF
CENDIF: Entry to CENTRO
CENTRE: Writes on unit LUNIT the given message, centred & preceded by N empty lines.
CENTRO: Executes the action of the centre of symmetry on a term in the magnetic structure factor for helimagnetic structures.
CGAMMA: Solves the quadratic equation for gamma in terms of the flipping ratio.
CGMADD: Sets COMPLEX matrix C = COMPLEX matrix A + COMPLEX matrix B.
CGMEQ: Sets COMPLEX matrix B equal to COMPLEX matrix A.
CGMPRD: Multiplies together two COMPLEX matrices.
CGMREV: Reverses the signs of the elements of an NI X NJ complex matrix.
CGMSCA: Multiplies every element of a COMPLEX matrix by a COMPLEX scale.
CGMSUB: Sets COMPLEX matrix C = COMPLEX matrix A - COMPLEX matrix B.
CGMUNI: Clears a COMPLEX square matrix to contain the unit matrix.
CGMZER: Clears to zero a complex matrix.
CHGPAR: Indicates whether two real arrays are the same
CHOOSF: Chooses modulus and phase for a particular Fourier.
CIRCLE: Draws a circle of given radius and centre, with various options.
CLOFIL: Closes the FORTRAN unit LUN and returns the CCSL unit to the pool.
CMCONJ: Gives the conjugate of a COMPLEX matrix.
CMIMAG: Gives the imaginary parts of a COMPLEX matrix.
CMREAL: Gives the real parts of a COMPLEX matrix.
CMRSCA: Multiplies every element of a COMPLEX matrix by a REAL scale.
CONATF: Produces for a single coefficient of an anisotropic temperature factor, its conversion factor from the internally used betas, in order to communicate with the user.
CONVMP: Converts between user values and LSQ parameters for multipoles.
COSET: Returns the coset in the full group generated by a given element of one of its sub-grouo
CRMPRD: Performs COMPLEX by REAL matrix multiplication.
CROTO: Entry to ROTOSM
CRSCLP: Finds the COMPLEX scalar product of a COMPLEX with a REAL vector.
D
DEGREE: Converts from radians to degrees.
DEPRIN: Decodes an integer which describes the frequency of LSQ printing required, and outputs this frequency.
DETER3: Forms the determinant of a 3 x 3 matrix.
DFLTMG: Called as a substitute for DEFALT via VARMAK, giving default fix/vary for otherwise unspecified parameters for magnetic structures.
DFLTMP: Called as a substitute for DEFALT out of VARMAK, giving defaults fix/vary for otherwise unspecified parameters of multipole refinements.
DFLTSF: Called as a substitute for DEFALT out of SUBROUTINE VARMAK, giving default fix/vary information for structure parameters.
DFTRUE: Called as a substitute for DEFALT out of VARMAK in main programs, to vary an otherwise unspecified parameter.
DIJROT: Calculates the matrix D(i,j) for the Euler rotations alpha,beta,gamma of the eigenfunctions of angular momentum l.
DOCHI1: Multiple entry subroutine to read and check parameters for paramagnetic structure calculations given on Q cards
DOMAG: Multiple entry subroutine to deal with parameters for magnetic structures on Q cards (but not their fixing/varying).
DOMAG1: Multiple entry subroutine to deal with parameters for magnetic structures on Q cards.
DOMAG2: Multiple entry subroutine to deal with magnetic variables in magnetic structure refinements
DOMPL2: Logical multi-purpose function to deal with multipole variables in least squares structure refinements
DOSIDE: A specialist routine for contour plotting, to help to decide where a contour crosses the side of a square.
DOTWN1
DOTWN2: Routine to process twin parameters
DPLOT: Does plotting in current coordinate system.
DUMMY: Does absolutely nothing; used as a default in routine calls.
E
EA06C: Harwell routine to Find the eigenvalues and eigenvectors of a real symmetric matrix A
EA06D: Harwell routine called by EA06C
EA08C: Harwell routine to find the eigenvalues and eigenvector of a symmetric tridiagonal matrix.
EA09C: Harwell routine used in solution od eigenvalue problem
ELEMAT: Gets a matrix element from the triangular LSQ matrix.
ENTMAG: Entry to MAGDIR
EQOP: Checks whether a rotation matrix and a translation vector of a symmetry operator are already in a list, and adds them if not. Also finds lattice translations.
EQPOS: Checks whether the given atom position already occurs in a given list, and adds the new one if not.
EQPPOS: Checks whether the given position vector is related by lattice translation to one already in the given list.
EQRLV: Checks whether vectors differ by a reciprocal lattice vector.
EQVEC: Finds a given vector in given table of vectors, or adds it as a new one.
ERFNC: Calculates the error function accurate to 3E-7, for + and - X.
ERRATM: Writes an error message to say that the given name is not an atom name; there is a choice of subsequent action.
ERRCH2: Write an error message which involves a given WORD between 2 messages; there is a choice of subsequent action.
ERRCHK: (Possibly increases and) checks a value, giving if appropriate an error message; there is a choice of subsequent action.
ERRIN2: Writes an error message which involves a given integer INT between 2 messages; there is a choice of subsequent action.
ERRMAP: Calculates the standard deviation of the density in a Fourier map.
ERRMES: Writes an error message, with choice of action on exit.
ERRRE2: Writes an error message which involves a given real X between 2 messages; there is a choice of subsequent action.
ESDFMT: Writes X and its esd DX in the form X(DX)
EULSYM: Finds the Euler angles correponding to a symmetry rotation.
EXCLD: Determines whether a number occurs within any of a set of given ranges.
EXPAND: Expands UNIX pathnames by substituting for environment variables
EXPINT: Calculates an exponential radial integral.
EXTIN1: Entry to EXTINC
EXTIN3: Entry to EXTINC
EXTIN4: Entry to EXTINC
EXTIN8: Entry to EXTINC
EXTIN9: Entry to EXTINC
EXTINC: Multi-entry routine to deal with all aspects of single crystal extinction corrections.
EXTPAR: Calculates the theta dependent extinction parameters for reflection H
F
F2NEW: Outputs a new LSQ family 2 (structure parameters) card (for A, T or F cards).
F2PARP: Dummy routine to force inclusion of BLOCK DATA F2PARS
F2RELA: Collects all structure factor type constraints implied by the symmetry.
F2SHFT: Applies a shift to a particular family 2 (structure) parameter.
F2VAR8: Records varying information for a particular family 2 (structure) parameter.
F2VAR9: Entry to F2VAR8
FACGRP: Finds the factor elements which generate a space group from one of its sub-groups.
FACT: Calculates factorial K.
FCALC: Calculates the COMPLEX nuclear structure factor for the reflection H.
FCHALC: Calculates induced magnetic interaction vectors and magnetic structure factors. with anisotropic susceptibilities
FCTOR: Finds the highest common factor of a set of indices and reduces them by that factor.
FETSHF: Fettles a shift and esd for printing and counts, in the application of shifts in LSQ.
FETTLE: Decides field width and fractional part of real number in order to print it.
FF01A: Modified Harwell routine for zero order Bessel functions.
FF02A: Modified Harwell routine for first order Bessel functions.
FGAMMA: Calculates gamma, the ratio of magnetic and nuclear scattering, and its standard deviation.
FILNOM: Returns the name of the file on FORTRAN unit LUN.
FILPRO: Makes sense of general file names, under VMS AND UNIX.
FINDCD: Searches for a card starting with letter CH and with WORD in columns 3-6.
FIXPAR: Records an instruction to fix a LSQ parameter.
FIXREL: Takes a temporary set of fix/relate information and adds it to the permanent information.
FIXUNI: Deals with one potential plane face of asymmetric unit, while the unit is being formed.
FIXVAR: Adds a request to fix (or vary) a parameter to the lists held in setting up LSQ environments.
FLIP: Exchanges the integers I and J.
FMCALC: Calculates magnetic interaction vectors and magnetic structure factors.
FMMPCA: Calculates magnetic interaction vectors and magnetic structure factors with multipole form factors.
FMPCAL: Calculates the COMPLEX nuclear structure factor for the reflection H, using a multipole expansion of the form factor.
FORIER: Controls Fourier calculations.
FORMFA: Calculates form or scattering factors.
FORMFC: Calculates form factor integrals from radial wave functions.
FOUINP: Reads one data item for a given type of Fourier, in a given format.
FOUR1D: Calculates a Fourier along a general line.
FOUR1Z: Calculates 1 layer of Fourier sum : a section if 3D, a projection if 2D, or a bounded section if "4D".
FOURGP: Calculates a Fourier on a general plane.
FRAC3: Makes all 3 elements of a vector fractional
FRACT: Forms the fractional part of a real number.
FRAME: Draws a rectangle in the plotting context.
FT01A: Modification of Harwell Fast Fourier Transform.
FUDGET: Reads a fudge factor from a card having already read a parameter specification.
FUDGIN: Interprets all L FUDG cards.
FVKPAK: Entry to FIXVAR
G
GAMEX: Calculates an extinction corrected gamma from a flipping ratio.
GAUSPT: Sets up Gauss points and weights for use in 3D integration.
GENELM: Finds the generators of a subgroup of a space group.
GENGRP: Generates the product of two subgroups of the space group in SYMTAB
GENMAG: Generates the next set of magnetic h,k,l, scanning the asymmetric unit.
GENMUL: Gives next useful set of h,k,l and multiplicity, scanning the asymmetric unit of reciprocal space.
GENNAM: Finds all the starting letters of an atom name.
GEOMCO: Multiple entry routine for geometric slack constraints.
GEOMIN: Reads L cards for bond slack constraints.
GEOMLS: Calculates bond lengths and derivatives for geometrical slack constraints.
GETDC: Calculates direction cosines of the incident and diffracted beams used by absorption correction type integrals
GETGEN: Gives the next useful set of h,k,l scanning the asymmetric unit of reciprocal space.
GETMAP: Retrieves 1 Fourier map previously filed using SAVMAP.
GETSCL: Chooses a sensible scale for a graph.
GETSQ: Works out where a contour crosses the sides of a square of function values.
GMADD: Sets matrix C = matrix A plus matrix B.
GMATCH: To determine whether the two real matrices A and B are the same
GMEQ: Sets matrix B = matrix A.
GMINV: Inverts matrix A into matrix B.
GMNORM: Normalises the rows of a matrix.
GMPRD: Sets matrix C = matrix A times matrix B.
GMREV: Reverses the signs of the elements of an NI X NJ matrix.
GMSAME: Tells whether one vector is the same as another, to a given tolerance.
GMSCA: Multiplies every element of the matrix A by the scalar SCALE.
GMSUB: Sets matrix C = matrix A minus matrix B.
GMTRAN: Transposes a JJxII matrix A into B.
GMUNI: Writes a unit matrix into the square matrix A.
GMZER: Clears to zero the matrix A.
I
IATOM: Identifies an atom name in a given list.
ICDFMT: Interprets I and Q PROP cards for programs reading ARRNGE type data".
IICD1: Interprets basic I cards to drive any LSQ.
IICD3: Interprets I cards for ARRNGE-type MAIN programs, and sets them up.
INBOX: Determines whether the given reflection is inside, on, or outside the reciprocal space asymmetric unit.
INCELL: Sets P to be the position in the central cell equivalent to X.
INCREM: Increments a file name.
INDDIV: Entry to MULIND
INDFIX: Converts 3 real items in H to be integers in K.
INDFLO: Converts 3 integers in K into floating point reals in H.
INDMUL: Entry to MULIND
INITIL: Initialises the CCSL system.
INOBGR: Performs a preliminary pass of observations for GRLSQ, (group refinement, integrated intensity LSQ).
INPLSF: Reads in (nearly) all L cards for the particular LSQ type 'SF', for single crystal work.
INPUAR: Reads the data from files made by ARRNGE and other similar programs.
INPUTA: Reads an A card and prepares it for further processing.
INPUTC: Reads one "C" card.
INPUTD: Reads and interprets all D cards, for general diffraction information.
INPUTE: Reads and interprets an E card, and sets up extinction calculations.
INPUTF: Reads and partially interprets an "F" card.
INPUTG: Reads and interprets all "G" cards, for Gaussian integration of various integrals over a crystal defined by its plane faces.
INPUTI: Gathers information from a user's interactive instruction card.
INPUTJ: Reads individual J cards.
INPUTM: Reads and interprets all "M" cards.
INPUTN: Deals with the "N" card giving the Crystal Data File title.
INPUTQ: Reads individual "Q" cards
INPUTS: Reads and interprets one "S" card containing a space group operator. Can also interpret an S GRUP card containing a space group specification.
INPUTT: Reads and interprets one "T" card.
INPUTU: Reads and interprets a "U" card, giving a typical reflection to define the reciprocal asymmetric unit.
INPUTW: To read the "W" card indicated by ID, as far as atom label and word.
INTCHR: Converts digits to characters, either left- or right-justified.
INTDIG: Unpacks an integer into its individual digits.
INTIND: True if the indices H(3) are integer
INVENT: Given a plane U and an axis H, produces a direction ANS which is in the plane but not parallel to the axis.
IPDONE: Checks whether a the cards labelled CHAR have been read
IPOPE: Machine specific routine to interpret error codes during file opening.
ISCAT: Searches for a potential scattering factor name in the table.
ISPABS: Checks space group absences.
ITPOS: Sets ITPOS=a single bit (a one), in position IPOS, counting from the right.
J
JFIX: Rounds a real to be an integer.
JGMADD: In integers, sets matrix C = matrix A plus matrix B.
JGMEQ: Equates an integer matrix to a given integer matrix.
JGMPRD: In integers, sets matrix C = matrix A times matrix B.
JGMREV: Reverses the signs of the elements of an integer matrix.
JGMSUB: In integers, sets matrix C = matrix A minus matrix B.
JGMZER: Clears an integer matrix to zero.
JMPOL: Writes to unit NEWIN all J MPOL cards after a multipole refinement.
JTERMS: Calculates the terms in the 2D averaged spherically symmetric form factor summation which depend on S,K, and R only.
K
KANGA1: Moves plotter pen (or equivalent) to X,Y in current coordinates.
KANGA2: Writes on a plot a string of characters, or simulates this in order to measure the length of the string.
KANGA3: Plots a special symbol.
KPAK: Pack a LSQ parameter specification on to integer.
KSAME: Tells if two LSQ parameter specifications are the same, allowing wild card elements.
KSTAR: Entry to PROPER
KSTARS: Returns the vectors AKSTAR in the star of the propagation vector.
KUNPAK: Unpacks a LSQ parameter specification from single integer.
KWHOLE: Says if KK is a whole packed parameter specification, or whether there are wild card elements.
L
LATABS: Checks h,k,l for being a (nuclear) lattice absence.
LATGEN: Generates points on a lattice.
LATVCS: Determines whether STEP defines a primitive lattice and if not returns the non-primitive vectors.
LATVEC: Tests for the presence of a lattice vector.
LCOLPG: Returns the number of color NAME, or 0 if NAME not in PGNAME
LDUMMY: A dummy function to be called by APSHSF,VARSSF etc in simple structure factor LSQ
LENG: Determines the length of a text string, omitting trailing spaces.
LENGT: Determines the length of a character variable, omitting the final spaces.
LERCHK: FALSE or TRUE according to whether NVALUE (possibly incremented) is greater than NBOUND
LETTER: Determines whether a character is a letter.
LFCALC: Calculates a nuclear structure factor and its derivatives.
LISPEC: Reads files from the ILL data base
LLSCAL: Multiple entry routine which deals with scale factors in Least Squares.
LLTFAC: Multiple entry routine which deals with overall isotropic temperature factors in Least Squares.
LMAGPR: Gives the fix/vary information for one of the family 2 parameters for magnetic atoms.
LMATCH: Matches an A4 item in given table, adding it if it is not there already.
LMCALC: Calculates a magnetic structure factor and its derivatives.
LMMPCA: Calculates magnetic structure factor and its derivatives using multipole description of the form factors.
LMPCAL: Calculates a structure factor and its derivatives using a multipole description of the form factors.
LOCBIT: A specialist routine for contour plotting, which finds the "next" bit in the bit-map, removes it, and indicates where on the picture it was.
LOGAND: Performs logical "and" on 2 whole integers.
LOGMAG: Sets mnemonic logicals from the type of magnetic structure.
LOGOR: Performs logical "or" on 2 whole integers.
LSCAL8: Entry to LLSCAL
LSCAL9: Entry to LLSCAL
LSETSF: Sets up vocabulary for a specific LSQ problem involving structure factors.
LSETUP: Sets up specific LSQ problem - copies the vocabulary to standard COMMON.
LSTCTS: Calculates a dead time correction
LSYMPG: Returns the symbol type as defined by KANGA3 for NAME and FILL
LTFAC8: Entry to LLTFAC
LTFAC9: Entry to LLTFAC
M
MAGABS: Tests for systematic absence of magnetic reflections.
MAGCNC: To find magnetic constraints in a non-least squares calculation.
MAGCNL: Does the fixing associated with constraints found by MAGCON and PSICON.
MAGCON: Finds and reports the symmetry constraints on magnetic parameters.
MAGDIR: Calculates various geometric corrections for various magnetic states. The ENTRY ENTMAG sets up the COMMON.
MAGDOM: In Least Squares refinement with magnetic scattering, forms the matrix needed for derivatives of Q with respect to a spin direction.
MAGSYM: Routine with 4 named entry points, MAGSYM, MELIN, NELIN and ROTMAG, to deal generally with magnetic symmetry. MAGSYM sets magnetic symmetry, MELIN puts in an operator for a generator, NELIN puts in non-symmetric rotation and ROTMAG rotates with a magnetic operator.
MAGVAR: Records the initial fixing, or subsequent varying of magnetic parameters.
MAJUST: A specialist routine used in the input of the Crystal Data File needing previously stored Fourier maps.
MAKEBM: A specialist contour plotting routine which makes a bit map to show where the contours are.
MAKGRP: Generates the subgroup of a space group from the given generators.
MAKNAM: Makes an A4 name from the given character and the digits of the given number.
MAPCON: After a Fourier map has been plotted, sends to the plotter the list of contours which were plotted, with a frame.
MAPDRW: Draws an unframed contour map, in predetermined place.
MAPFRA: Draws a black frame round a potential contoured map, adding the labels X Y and a 1A scale.
MAPKEY: Plots a key to the atoms found by ATMPLO.
MAPTIT: Writes a title over a plotted map, with a frame.
MATCEL: After a cycle of LSQ gives variance-covariance matrix for cell A* B* etc in both real and reciprocal space, and the same for abc, alpha,beta,gamma.
MATCH: Checks to see whether two sets of reflection indices match.
MATCHF: Checks to see whether two sets of floating point reflection indices match.
MATCOR: After a Least Squares cycle, prints correlations from the inverse matrix.
MATINV: Inverts the matrix in ALSQ, of which the upper triangle only is held.
MATSET: Sets up pointers into a Least Squares matrix, and clears the matrix and the corresponding right hand side vector.
MATSHF: From an inverted Least Squares matrix, calculates shifts in basic variables.
MATTOT: Add in contributions to LSQ matrix and RHS for one observation.
MB11A: Inverts a rectangular matrix whose order is the smaller dimension; used by the Harwell refinement routine VA05A.
MC04B: Harwell routine to perform Householder reduction of a symmetric matrix to tri-diagonal form.
MELIN: Entry to MAGSYM
MESS: Writes on unit LUNIT the given message, preceded by N empty lines.
MF5ADD: A specialist routine to deal with the refinement of multipoles. Converts each type of LSQ family 5 (multipoles) addressing to the other.
MINIM: Finds the position and value of the minimum in a list of integers.
MOLORB: To read molecular orbital wave-functions from "W atom-name FUNC" card.
MPCON: Finds the symmetry constraints on multipoles.
MPFORM: Finds out which radial form factors to apply to which atom and L value.
MPOVAR: Records whether each multipole parameter is fixed or varied.
MTPROD: Puts entries into the table of time inversion operators.
MUCALC: To calculate induced moments from anisotropic susceptibilities and elipsoid orientation
MULBOX: Tests indices for being in the asymmetric unit, and gives multiplicity.
MULIND: Used by ARRNGE for data whose indices may be submultiples of integers
N
NAMPOL: Creates the label for a given multipole.
NB01A: Harwell routine NB01A to find the zero of a function.
NCFIND: Searches for a particular word in a table of words.
NCHINT: Converts an ASCII character into an integer
NDIGIT: Identifies a character as a digit or not.
NELIN: Entry to MAGSYM
NEWCD: Opens a file on to which to write a new Crystal Data File after a Least Squares refinement.
NEWCRY: Writes a new crystal data file in which the "LET" cards are modified
NEWLIN: Writes a newline to the output unit LUNIT
NEWPAG: Writes a newpage carriage control ('1') to the output unit LUNIT
NEXCON: Sets up the "next" contour value to plot for Fouriers.
NFIND: Searches for integer N in a table.
NOPFIL: Opens a file on a FORTRAN unit for the first time in this job.
NORDER: Returns the order of the Jth symmetry operator.
NPACK: Deals with the packing and unpacking of up to 10 integers in/out of one integer.
NSIGFG: Returns the number of figures to print after the decimal point based on the ESD dx
NSYMBL: Finds whether the character I is one of the symbols recognised by the system.
NTICK: Advances its argument by 1 and sets the function to that value also.
NUMA1: Prepares a number for writing, probably on a plotter.
NUMDEN: Converts a real number to the numerator and denominator of a fraction.
NUMJGM: Returns the number of non-zero elements in the IxJ integer matrix K
NWINDS: Outputs to unit NEWIN a new input dataset at the end of a refinement of cell parameters and propagation vector from d spacing values.
NWINFW: Writes out a new Crystal Data File for main program FWLSQ.
NWINSF: Outputs a replacement Crystal Data File after single crystal refinement.
NWINT2: Writes out a new Crystal Data File for main program T2LSQ.
O
ONCARD: Finds a card which starts with the given letter and word, and reads one number from it.
OPMSYM: Prints out the magnetic symmetry operations.
OPNFIL: Opens file L according to requirements given in M; L may be preset.
OPSYM: Prints out the symmetry operators in either real or reciprocal space.
ORTFUN: Finds the best set of orthonormal functions compatible with symmetry based on the users input, and hence defines the multipoles to refine.
ORTHG: Calculates matrices for the transformation of vectors in real or reciprocal space, between crystallographic and orthogonal axes.
ORTHO: Carries out conversions between crystallographic and orthogonal axes.
OTPUTI: Outputs a new I card after a LSQ refinement, updating the cycle number.
P
PARITY: Finds out whether N is odd or even.
PARNAM: Obtains the printing name of a LSQ parameter.
PARRD: Reads a LSQ parameter specification from a given card at given point.
PARRUN: Controls the cycling over all parameters in LSQ (not for Profile Refinement).
PARSDS: Collects together all parameter fixing and varying information for LSQ refinement of cell parameters using d spacings.
PARSFW: An older routine to set up variables from parameters for FWLSQ.
PARSSF: Collects all parameter fix and vary information for single crystal LSQ.
PFORMF: Calculates radial form factors for multipole refinement.
PFOUT: Reports the allocation of multipole form factors
PFSET: Directs the reading of J and W cards for multipole calculations.
PICMOV: If plotting to Tektronix, do nothing; if to plotter, move to next picture.
PIGLET: A complete set of device-specific plotting commands.
PINITL: Initialises the system in order to make graphical output.
PLCONV: Performs the transformation of coordinates between different plotter spaces.
PLN3AD: A specialist routine used during the formation of the reciprocal unit cell, to offer up 3 planes as boundaries, in cubic space groups.
PLOTCT: Plots a single contour throughout a given array.
PLOTIT: Plots the graph of given vector y against x, with esds.
PLOTO: A multi-purpose graph-drawing routine.
PLTRIN: Defines a new coordinate transformation for plotting.
PLTTXT: Plots a block of explanatory text under a plotted Fourier map.
PMTINV: Specialist routine to invert a 2x3 matrix, such as those which transform plotting coordinates from one space to another.
PMTMUL: Specialist routine to multiply together two 2x3 matrices, such as those which transform plotting coordinates from one space to another.
POLUNI: A specialist routine to "polish" the edges of a found asymmetric unit by specifying exactly how its faces and edges should be treated.
PRBLOK: Prints a block of shifts in parameters all relating to the same atom in LSQ applications involving structure parameters.
PREFIN: Makes the Crystal Data File readable in a random order by writing it to a scratch file.
PRILIS: Prints a list of real numbers held in an array, 5 per line.
PRIPLN: Given the normal to a plane face in A, prints the equation of the plane.
PRIVAR: Prints a list of basic variables, and constraint relations, for LSQ.
PRIWRD: Finds the name of the packed (possibly part) LSQ parameter from the built-in table of parameter names.
PRMBLK: Applies shifts to multipole parameters, in both program and user units.
PRMTIV: A specialist routine for use in generating h,k,l indices where the natural stepping vectors do not define a primitive cell.
PRNCYC: Decides whether printing (of various different quantities in LSQ) is needed during the current LSQ cycle.
PRNTMP: Prints out a Fourier projection or one layer of a 3D Fourier.
PROPAG: Multiple entry subroutine for propagation vector refinement
PROPDR: Makes derivatives of d*sqrd with respect to the magnetic propagation vector
PROPER: Determines whether the satellites generated by the propagation vector PROP have integer indices, and generates its "star".
PSFILE: Generates a name for a postscript file
PSICON: Determines which atoms need phase factors in modulated structures.
PUNPAK: Unpacks a parameter specification from single integer.
PUTPAR: Distributes parameters read by RDNUMS amongst individually named variables.
Q
QARRIN: In the library, simply a dummy routine. If the user wishes some special new input format for "ARRNGE" type main programs, he provides a new version of QARRIN.
QFOUIN: In the library, simply a dummy routine. If the user wishes some special new input format for Fourier routines, he provides a new version of QFOUIN.
QLSQIN: In the library, simply a dummy routine. If the user wishes some special new input format for Least Squares routines, he provides a new version QLSQIN.
R
RADFUN: Reads coefficients for the expansion of an atomic wave function.
RADIAN: Converts from degrees to radians.
RANGE: Puts a number into a given range.
RATFRC: To make a rational fraction of the form F**2=I/J out of F
RCMPRD: Performs the multiplication of a COMPLEX by a REAL matrix.
RDANGL: Reads a specification of a bond angle, by reading the names of 2 intersecting bonds; makes the third bond involved.
RDATOM: Reads the specification of an atom for slack constraint purposes
RDBOND: Reads a specification of a bond, by reading the names of the atoms at each end.
RDDATA: Reads in free format h,k,l (possibly floating) and a list of values, allowing for a possible title.
RDFV: Reads all the user's L FIX and L VARY cards in sequence.
RDINTG: Reads an integer in free format from a character string.
RDNUMS: Reads all the numbers on a line in free format.
RDREAL: Reads a real number in free format from a character string.
RDRELA: Reads and interprets all user-supplied L RELA cards for constraints.
RDWORD: Reads the next word from a character string.
RDWRDS: Reads all the words on a line from column 3 onwards.
READMP: Reads into the array DENS a map previously written to file, unformatted.
READRT: Reads whatever follows on a "W atom-name ROTN" card.
REAORB: To change the orbital basis from Ylm and Yl-m to (Ylm +- Yl-m).
REAPOL: Reads polarisations from the .pol file written by CRYPAD
RECELL: Makes real or reciprocal space cell parameters from the others.
RECIP: Reads the lattice parameters and forms the reciprocal cell.
RECISD: Interprets a "C SD" card and calculates ESD's in both the cell parameters and their quadratic products
REINDX: To reindex a set of reflections after a least squares cycle in which the propagation vector changes
REJECT: Decides for ARRNGE-type main programs whether the record number of a reflection occurs in a list of those to be rejected.
RELATE: In LSQ programs, converts a vector of derivatives wrt variables into the vector of derivatives wrt basic variables.
RELCL6: Determines the constraint matrix for the cell quadratic products needed for determining esd's of bond lengths and angles
RELCON: Entry to ADDCON
RELMT3: Determines symmetry constraints in the calculation of the esd's of bond lengths and angles
RELMTX: Makes the matrix relating the coordinates of NA atoms, which may or may not be equivalent to one-another, to a set of basic variables
RELPAR: In the setting up of LSQ applications, relates two parameters by a simple linear relationship.
RELPOS: Gets the constraints imposed by the symmetry on a set of atomic positions.
RELSM3: Forms a complete set of relations imposed by symmetry on the given 3 parameters of a LSQ application.
RELSM6: Forms a complete set of relations imposed by symmetry on the given 6 parameters of a LSQ application.
RESHUF: Reorders a real array, given a parallel pointer array out of SORTX.
RESOL: Calculates a resolution function for use with Fourier inversion.
RFACS: A multiple entry routine to deal with all aspects of R Factor calculations and statistics for single crystal observations, and
RGAUSS: Returns a value random number with a gaussian distribution.
ROTMAG: Entry to MAGSYM
ROTOSM: Calculates the effect of the rotation matrix of a symmetry operator, on a vector given on orthogonal axes.
ROTSYM: Rotates the vector H into RH by the given symmetry operator.
RREFSF: A common interface for reading reflection data in structure factor LSQ
RSCALP: Forms the scalar product of two COMPLEX vectors.
S
SAID: Decides whether the character variables INCHAR and WANT are the same, ignoring any distinction between upper and lower case.
SATFND: Finds the indices HS of the satellite equivalent to H, offset by the propagation vector PROP from a reciprocal lattice point.
SATGEN: Generates a set of magnetic satellite reflections.
SAVMAP: Writes 1 layer of map to given file, plus information for later retrieval.
SAYS: Decides whether the string WANT matches a string of the same length,just read into /SCRACH/ ignoring any distinction between upper and lower case.
SCALPR: Forms the scalar product of two orthogonal vectors (or of one from real space with one from reciprocal space).
SCLCHN: A specialist routine used during the setting up of constraints on LSQ variables. Scales a chain of connected variables by the given constant.
SCLPRD: Forms the scalar product of two vectors referred to crystal axes.
SERROR: Called after VA05A to give the standard deviations of the parameters.
SETABS: Sets up data for the calculation of absorption (or related) integrals.
SETANI: Reads "T" cards to set up for calculation of anisotropic temperature factors.
SETDC: Reads D cards to set up crystal orientation and diffraction geometry.
SETFC: Calls all the setting up routines needed for nuclear structure factor calculations.
SETFCM: Calls the routines needed to set up magnetic structure factor calculations (or non-magnetic also).
SETFOR: Sets up data for scattering or form factor calculations.
SETFOU: Sets up data for Fourier map calculations.
SETGAM: Entry to BIGGAM
SETGAU: Sets up the COMMON /GAUSS/ for Gaussian integration (for use in absorption correction type integrals).
SETGEN: Sets up the generation of a complete set of reflection indices.
SETLP: Prepares to calculate (X-ray) Lorentz and polarisation corrections.
SETPOL: Reads the up and down polarisations of a polarised neutron beam.
SHFESD: During the application of LSQ shifts, calculates the shift and ESD for a "redundant" variable.
SID: Solves a set of simultaneous linear equations.
SINCOS: Calculates sin from cos or vice-versa.
SORTN: Sorts pointers to an integer array using Heapsort.
SORTX: Sorts pointers to a real array using Heapsort.
SPACE: Interprets symbols from an S card which are the space group name.
SPCSET: Defines the "space" in which coordinates will be given for plotting.
SPGNAM: Decodes space group symbol or integer from S GRUP card
SPHARM: Calculates spherical harmonics.
SPHELI: Imposes perpendicularity on the two components of a helix.
SPHPOL: Sets up spherical polar spin directions for magnetic structures.
SPLINE: Sets up a cubic spline to fit a curve.
SPLINT: Evaluates a cubic spline given spline values and first derivative values at the given knots.
STATIS: Calculates means and other statistics for a set of measurements of a single quantity.
STERMS: Calculates a term in the spherically symmetric form factor summation, for a 3D averaged form-factor involving Sk and r only.
STLSFW: Sets up the main program FWLSQ to perform LSQ on Forsyth & Wells scattering factor coefficients.
STLSSF: Sets up any main program which does single crystal structure factor LSQ.
STPLOT: Sets up the plotting of maps; fits elements of a picture together.
SUBCON: Entry to ADDCON
SUBSYM: Replaces all the symmetry parameters by those of a subgroup.
SUMVEC: Calculates the sum of elements of a real array
SYMBAK: Restores the original symmetry operators after a call to SUBSYM.
SYMCEN: A specialist routine used during the input of space group symmetry to discover whether there is a centre of symmetry.
SYMEQU: Generates new indices and a phase, in Fourier calculations.
SYMFIX: Says whether a LSQ parameter is fixed by symmetry or not.
SYMFRI: Reads and interprets an item "FRIE" on an I card.
SYMGEN: Produces the generators of a space group which has been read by SYMOP.
SYMOP: Reads all the symmetry operators or a space group specification from "S" cards, and generates the space group.
SYMREF: Generates a set of equivalent reflections and related phases.
SYMTID: Tidies all the arrays connected with the space group symmetry.
SYMUNI: Selects a reciprocal space asymmetric unit fitting the symmetry.
T
TB02A: Interpolates in non-equal interval table.
TBLFND: Looks for an A4 NAME in every table it can find, trying to identify it as part of a LSQ parameter name.
TBOUND: A specialist routine used duing the plotting of atomic positions in main program ATMPLO.
TESTOV: Tests a floating division for potential overflow.
TESTP: Puts a given heading at top of every printer page, counting lines.
THREEJ: RETURNS A 3J COEFFICIENT
TQLI: Performs the QL algorithm for eigenvalues and vectors of a real symmetric matrix previously reduced to tridiagonal form.
TRANSC: Replaces a COMPLEX square matrix by its transposed conjugate.
TRANSQ: Replaces a real square matrix by its transpose.
TRED2: Performs the Householder reduction of a real symmetric matrix to tridiagonal form.
TRIAN1: Applies the cosine formula for the solution of spherical triangles.
TRIG: Sets up cos(nx) and sin(nx) for a range of n by recursion.
TRINV3: Replaces a 3x3 matrix by the transpose of its inverse.
TRYUNI: A specialist routine used in the setting up of the asymmetric unit, to try out a given set of planes as faces of the unit.
U
UNITID: A specialist routine called when an asymmetric unit has been found, to tidy the unit, its faces and edges.
UNIVEC: Replaces a vector by a parallel unit vector, and gives its length.
UNUSYM: Undoes the transformsation of symmetry operators by pre- and post-multiplying them by the inverse of the orientation matrix for a Fourier map.
UPLOW: Makes first letter of C upper case, and any subsequent letters lower case.
UPONE: Puts character strings into all uppercase or all lower case depending on ISYS
UPPER: Replaces any lower case letters in C by upper case
USYM: Transforms all the symmetry operators by pre- and post-multiplying them by U, the orientation matrix for a Fourier map.
V
VA05A: Minimises the sum of squares of given functions without requiring the explicit calculation of derivatives.
VARMAK: Makes variables for a LSQ cycle from given FIX/VARY and CONSTRAINT lists.
VARSDS: Makes variables for cell parameters and propagation vector for d-spacing LSQ.
VARSMG: Records variable pointers for all variables in magnetic structure-factor LSQ.
VARSSF: Records variable pointers for all variables in structure-factor LSQ.
VARST2: Makes variables for zero and cell for T2 type LSQ
VCTMOD: Calculates the modulus of the vector H, in either space.
VECOUP: Calculates Clebsch-Gordon vector coupling coefficient
VECPRD: Calculates the vector product of two 1x3 vectors.
VOCAB: Adds a given set of vocabulary and meanings to the Least Squares total vocabulary.
VOIGT: Calculates normalised Voigt function
W
WERF: Weighted error function ???
WGHTLS: Performs various operations to do with weights for LSQ, either for PR or simpler applications. applications.
WGHTSF: Deals with weights of LSQ observations for single crystal.
WIYPOS: Returns \$\exp(y^2){\textrm errf}(y)\$ for positive \$y\$ only
WTMEAN: Multiple entry routine for the calculation of weighted averages.
X
XROOT: Finds the symmetry operations which take the given source atom into the given coordinates.
XTRANS: Transforms a given atomic position by given symmetry operator and lattice and cell translations.
XYZREL: Collects all position parameter constraints implied by the symmetry.

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