Interpolates in non-equal interval table.
Arguments:
-
On entry real arrays A and F hold the arguments and function values
- X holds the required argument
N is the dimension of A and F, and so is the number of items
On exit Y holds the interpolated function value
Called by:
- FORMFA
*** TB02A updated by JCM from HARWELL ***
Classification:
Mathematical Functions . . . . . . . Utility
Looks for an A4 NAME in every table it can find, trying to
identify it as part of a LSQ parameter name.
Arguments:
-
On entry NAME is the target name to find
On exit IANS gives the answer:
IANS=0 means cannot find NAME anywhere
IANS=large -ve means that NAME is not part of a parameter specification,
- but some other word recognised on a FIX/VAR
Y card
, like:
'ONLY' (-99) or 'ALL' (-100)
IANS=small -ve means that NAME is a word recognised from the user's
- table, and IANS has been picked up from the user's parallel table
table of small -ve integers or parameter specs
IANS=+ve means that NAME was part of a parameter specification; it may
- be a family, genus or species name, and from it may have been
deduced other things (like family name from genus name)
- In this case, as many of IFAM, IGEN and ISPC as can be set on exit
are set.
Prerequisite calls:
-
Expects LSQ to have been set up by LSETUP; if structure parameters are to
be LSQ parameters, expects tables of atom names in /ATNAM and form factor
names in /FONAM
If Multiphase, expects KPHASE to hold phase required for this one word.
Calls:
- IATOM
ISCAT
KPAK
KUNPAK
NCFIND
Called by:
- PARRD
Common blocks used:
-
- /ATNAM/ to use ATNA
- /CHARS/ to use IDIGIT
- /FONAM/ to use FONA
- /FORMD2/ to use all members
- /GLOBAL/ to use MULFAS
- /PHASE/ to use KPHASE
- /POSNS2/ to use all members
- /PRBLEM/ to use NFAM
- /WDSPC/ to use all members
- /WORDS/ to use all members
*** TBLFND updated by JCM 8 May 90 ***
Classification:
General Least Squares Refinement . . . . . . . Utility
A specialist routine used duing the plotting of atomic positions
in main program ATMPLO.
Calls:
- GMEQ
GMPRD
Called by:
- ATMPLO
Common blocks used:
-
- /SCRAT/ to use all members
*** TBOUND by PJB Aug 86 ***
Classification:
Fourier Calculations . . . . . . . Crystallographic
Tests a floating division for potential overflow.
Arguments:
-
On entry A is the real numerator
- B is the real denominator
on exit TESTOV is set .TRUE. if A/B would overflow, .FALSE. if not.
Called by:
- ABMULT
ABSOR
CALCFR
CALCMG
CALCMP
CALCSF
EXTINC
FETSHF
GEOMLS
LFCALC
LMPCAL
MATINV
MULIND
RDNUMS
RFACS
SETFOU
SETGAU
SPHELI
SYMEQU
WGHTSF
ARTILT
MPLSQ
CALCTW
*** TESTOV by JCM 22 Nov 83 ***
Classification:
Tests . . . . . . . Utility
Puts a given heading at top of every printer page, counting lines.
Arguments:
-
On entry LUN is the required output unit number
- LINO is the number of lines already output on the current page
I is the number of lines required to be output on this call
HEADNG is the character variable holding the heading
NL is the number of lines in HEADNG
On exit LINO has been updated.
Description:
-
Tests the potential output against a page size of NLINES
Output:
-
If necessary, throws a page and puts out the heading on unit LUN
Calls:
- NEWPAG
Called by:
- ABSCOR
ARPRIN
ABSMSF
D3OP99
BPBPRC
AISPRC
CENPRC
NCHECK
GETMSF
GETSFZ
INCMSF
MAGPOW
POWDER
*** TESTP by JCM 16 Oct 85 ***
Classification:
CCSL Input/Output Routines . . . . . . . Utility
RETURNS A 3J COEFFICIENT
Arguments:
-
AJ(6) holds the angular momentum quantum numbers
They are floating point numbers, only because they may be half
integral.
Calls:
- VECOUP
*** THREEJ NEW BY by PJB April 03 ***
Classification:
Mathematical Functions . . . . . . . Utility
Performs the QL algorithm for eigenvalues and vectors of a real
symmetric matrix previously reduced to tridiagonal form.
Arguments:
-
On entry D is a real vector of length NP whose first N elements are the
- diagonal elements of the required tridiagonal matrix;
E similarly holds the sub-diagonal matrix; E(1) is arbitrary.
N is the size of all required matrices and vectors;
NP is their DIMENSION in the routine, and may be larger.
Z is an NPxNP array holding an NxN matrix. If the routine
- TRED2 has been used to reduce the matrix to tridiagonal, Z should
on entry to TQLI contain the matrix on exit from TRED2.
Otherwise it should contain a unit matrix.
BOTH is a logical, set TRUE if both eigenvalues and eigenvectors
- are wanted.
On exit D holds the eigenvalues, and the Kth column of Z holds the
- normalised eigenvector corresponding to D(K).
Notes:
-
Adapted from Press, Flannery, Teukolsky &$1;Vetterling, Numerical Recipes.
Calls:
- ERRMES
Called by:
- MUCALC
*** TQLI by JCM from "NUMERICAL RECIPES" Dec 89 ***
Classification:
Mathematical Functions . . . . . . . Utility
Replaces a COMPLEX square matrix by its transposed conjugate.
Arguments:
-
On entry A is a COMPLEX NDxND matrix
On exit the elements of A have been replaced by their conjugates, and A
- has been transposed.
Called by:
- REAORB
*** TRANSC by JCM 12 Jul 83 ***
Classification:
Matrices and Vectors . . . . . . . Utility
Replaces a real square matrix by its transpose.
Arguments:
-
On entry A is an NDxND real square matrix
On exit A has been replaced by its transpose
Called by:
- DOCHI1
MAGSYM
MPCON
OPSYM
READRT
RELMT3
ROTOSM
SETDC
SETFOU
SYMUNI
USYM
*** TRANSQ by JCM 12 Jul 83 ***
Classification:
Matrices and Vectors . . . . . . . Utility
Performs the Householder reduction of a real symmetric matrix to
tridiagonal form.
Arguments:
-
On entry A is a real, symmetric NxN matrix held in an NPxNP array
- BOTH is a LOGICAL which is TRUE if both eigenvalues and eigen-
vectors will subsequently be wanted.
On exit D is a vector of length NP whose first N elements hold the
- diagonal of the tridiagonal matrix,
E similarly holds the sub-diagonal elements, and E(1)=0.
If BOTH, then A is replaced by the orthogonal matrix Q which
effects the transformation; if .NOT. BOTH, A holds rubbish.
Notes:
-
For eigenvalues and eigenvectors, should be followed by a call to TQLI.
Adapted from Press, Flannery, Teukolsky &$1;Vetterling, Numerical Recipes.
Called by:
- MUCALC
*** TRED2 by JCM from "NUMERICAL RECIPES" 4 Dec 89 ***
Classification:
Mathematical Functions . . . . . . . Utility
Applies the cosine formula for the solution of spherical
triangles.
Arguments:
-
The entry and exit conditions vary according to the entry value of I:
- I=1: sets D=angle A given sides A,B,C
I=2: sets A=side A given sides B,C and D=angle A.
I=3: sets D=side A given angles A,B,C
I=4: sets A=angle A given angles B,C and D=side A.
Description:
-
The angles are given and returned as their cosines.
Output:
-
Writes an error message is a cosine found >1
Called by:
- GETDC
Common blocks used:
-
- /IOUNIT/ to use LPT ITO
*** TRIAN1 by JCM 25 Jan 85 ***
Classification:
Trigonometry . . . . . . . Utility
Sets up cos(nx) and sin(nx) for a range of n by recursion.
Arguments:
-
On entry B is the reqired argument x
- K is the required number of terms
On exit A is the COMPLEX array holding the answers
Description:
-
Calculates the COMPLEX trigonometric functions A(i) = CEXP(0,m*B)
for i = m+1, m = 0,K-1.
Called by:
- DIJROT
ERRMAP
FOUR1D
FOUR1Z
FOURGP
SPHARM
*** TRIG by JCM 18 Apr 84 ***
Classification:
Trigonometry . . . . . . . Utility
Replaces a 3x3 matrix by the transpose of its inverse.
Arguments:
-
On entry A holds a 3x3 real matrix
On exit D is the value of the determinant of the matrix.
- A has been replaced by its inverse
Description:
-
If D is less than 10E-5 no replacement takes place.
Called by:
- ATMPLO
MPCON
SETDC
USYM
*** TRINV3 by JCM ***
Classification:
Matrices and Vectors . . . . . . . Utility
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.
Arguments:
-
On entry NCHK non-zero indicates that a check on the given representative
indices HT (see below) is to be performed whatever the given unit
is like.
Prerequisite calls:
-
The scratch COMMON /SCRAT/ is set up as follows:
A tentative asymmetric unit is held as NOPL planes in the array ASY,
the dimension of 4 allowing for "dead" planes in case we need to
revive them.
The status of each plane is in NSTAT:
- 0=not there
1=possible
25=mandatory
HT is a 1x3 array holding the indices of a typical reflection which
must occur within (that is, not on the faces or the edges of) the
finished asymmetric unit.
Description:
-
TRYUNI does not necessarily produce the correct unit, but it checks
that any unit it sends out has 1 and only 1 relative of HT in it.
A unit which is too small, or which fails the above test, is
flagged on exit by NICE=-1.
An acceptable unit is falgged by NICE=1.
NOPL is expected to be 1, 2 or 3. Copies NOPL planes out of the
temporary array ASY to the (eventually) permanent array ASYM in
/FUNIT/.
If there is more than 1 plane, the edge(s) and angle(s) involved are
set up, together with AMUL = the proportion of reciprocal space
occupied by the given unit.
We then have VOL=AMUL*NMUL, and aim at VOL=1.
If there are 3 planes forming a hinge, sets VOL=0., and NICE=1, and
leaves the configuration for the calling routine (FIXUNI) to deal with.
If VOL=1., checks that the unit contains 1 and only 1 relative of
the representative indices in HT.
If NCHK is non-zero does this check in any case, counting the number
of relatives both inside and outside. This caould be useful if the
user is ever allowe to specify his own unit.
Calls:
- ANGRAD
EQVEC
ERRIN2
ERRMES
FCTOR
GMEQ
GMREV
INBOX
ROTSYM
SCALPR
VECPRD
Called by:
- FIXUNI
Common blocks used:
-
- /CONSTA/ to use PI TWOPI FOURPI PIBY2
- /FRIED/ to use FRIEDL
- /FUNIT/ to use NASYM ASYM EDGE ANG NMUL
- /IOUNIT/ to use LPT ITO
- /NSYM/ to use NOPC
- /SCRAT/ to use all members
*** TRYUNI by JCM 25 Sep 84 ***
Classification:
Basic Crystallography . . . . . . . Setting Up
P. Jane Brown
e-mail: brown@ill.fr
Institut Laue Langevin,
Grenoble, FRANCE