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INSTALLATION INSTRUCTIONS
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The present file has been extracted from the archive file by:
gunzip Compilation and execution have been tested on the following UNIX platforms:
HP, IBM, SUN, Compaq Alpha, Mac G3/G4/G5/Intel.
The compiling options depend on the compiler type.
SGI workstations can also run the GROUP package
with a few modifications. Please contact us.
A PC LINUX version of this package has also been tested and
is named GROUP_PC.tar.gz.
> Once uncompressed and extracted GROUP.tar.gz can be purged.
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DESCRIPTION
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The installation procedure described above creates the following directories:
GROUP/bin/
GROUP/gtd/
GROUP/prog/
- GROUP/bin/ contains the executables (compiled FORTRAN programs only).
- GROUP/gtd/ contains necessary coefficients.
- GROUP/prog/ contains three sub-directories:
1) exe contains:
- TDS_PARAMETER_199 that contains all the array dimensions for the FORTRAN
programs. It is adapted to run the programs provided in this version.
- compile that compiles all the package programs. After installation,
it can be re-runned if TDS_PARAMETER_199 has been modified or if
different compiling options are needed.
2) ppr contains the F77 sources of the different main programs.
3) ssp contains the F77 sources of the different subroutines and functions.
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USAGE
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The GROUP package intends to provide access to the G orientation matrix elements for
the symmetrization of O(3) (or SU(2)xCi) tensors into the Td subgroup. It also lists
various coefficients necessary for tensor algebra in these groups.
The GROUP/bin/ directory contains two executables:
group.x : for integer J values.
groupd.x : for half-integer J values.
Launching one of these programs first asks you (after initialization) for an
output file name. You can just press enter to get the results directly on the
screen, or enter a valid file name. It is possible to change this output file
name later.
Both programs then offer the following choices:
0: Change name of output file.
1: 3C-sigma coefficients.
2: 6C coefficients.
3: G matrix elements.
4: K isoscalar factors.
5: Rotational reduced matrix elements.
6: 3J-m coefficients.
7: Exit.
In the following, the beta, b1, b2, b3 or b4 indexes hold only for the half-integer
case (groupd.x).
- Choice 0 : allows you to change the output file name.
- Choice 1 : lists the 3C-sigma coupling coefficients for the Td group:
(C1 C2 C3)
F
beta (s1 s2 s3)
- Choice 2 : lists the 6C recoupling symbols for the Td group:
{C1 C2 C3}
{C4 C5 C6}
b1,b2,b3,b4
- Choice 3 : lists the G matrix elements:
(J) m
G
nCs
for all J values comprised between Jmin and Jmax. These two values must be integer
for group.x and half integer for groupd.x. One must have:
0 <= Jmin <= Jmax < 200
- Choice 4 : lists the O(3)-Td K isoscalar factors:
(J1t1 J2t1 J3t1)
K
beta (n1C1 n2C2 n3C3)
for a given integer J1 value, a given parity t1, J2 comprised between J2min and J2max
and J3 comprised between J2-(delta J3) and J2+(delta J3). J2min, J2max and (delta J3)
must be integers for group.x. In the case of groupd.x, J2min and J2max must be half-
integers and (delta J3) must be integer . One should also have:
0 <= J1 <= 9
t1 = 1 (g) or 2 (u)
0 <= J2min <= J2max < 200
0 <= (delta J3) < 200
- Choice 5 : lists the rotational reduced matrix elements:
Omega(K)
< J||R ||J >
for Omega comprised between 0 and (Omega max) and J lower or equal than Jmax. (Omega max)
is always integer. Jmax must be integer for group.x and half integer for groupd.x. One must
have:
0 <= (Omega max) <= 9
0 <= Jmax < 200
- Choice 6 : lists the SO(3)/SU(2) 3J-m coupling coefficients:
_(J1 J2 J3)
V
(m1 m2 m3)
for a given integer J1 value, J2 comprised between J2min and J2max and J3 comprised
between J2-(delta J3) and J2+(delta J3). J2min, J2max and (delta J3) must be integers
for group.x. In the case of groupd.x, J2min and J2max must be half-integers and (delta
J3) must be integer . One should also have:
0 <= J1 <= 9
0 <= J2min <= J2max < 200
0 <= (delta J3) < 200
- Choice 7 : exits the program.
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REFERENCES
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[1] J.-P. Champion, G. Pierre, F. Michelot and J. Moret-Bailly,
Can. J. Phys., 55, 512-520 (1977).
[2] V. Boudon and F. Michelot,
J. Mol. Spectrosc., 165, 554-579 (1994).
[3] M. Rey, V. Boudon, Ch. Wenger, G. Pierre and B. Sartakov,
219, 313-325 (2003).
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CONTACTS
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V.Boudon and Ch.Wenger
E-mail Vincent.Boudon@u-bourgogne.fr
Christian.Wenger@u-bourgogne.fr