Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aadt_v1_0.gz(59 Kbytes)|
|Manuscript Title: TRANSFORM: a program to calculate transformations between various jj and LS coupling schemes.|
|Authors: K.G. Dyall|
|Program title: TRANSFORM|
|Catalogue identifier: AADT_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 39(1986)141|
|Programming language: Fortran.|
|Computer: VAX 11-780.|
|Operating system: VAX VMS.|
|RAM: 128K words|
|Keywords: General purpose, Rotation group, Relativistic, Nonrelativistic, Coupling scheme, Jj coupling, Ls coupling, J-1 coupling, Intermediate coupling, Recoupling coefficient, Racah coefficient.|
|AAGD_v3_0||NJSYM - A MORE EFFICIENT VERSION||CPC 28(1982)189|
Nature of problem:
The natural coupling scheme for multi-configurational Dirac-Fock calculations is the jj coupling scheme. For comparison of results of such calculations with experiment, other coupling schemes are often more useful. The program produces the transformation between a jj coupling scheme and an alternative scheme.
Occupation and quantum numbers for the jj coupled configuration state functions (CSF) arising from each given nonrelativistic configuration are set up. The transformation is broken into five separate stages, for each of which a new set of CSF are defined and the transformation between the new set and the previous set are calculated. The transformation from the original jj scheme is then the product of these successive transformations.
The program has been symbolically dimensioned so that dimensions are easy to change. The principal restriction is on the number of open nonrelativistic subshells which can be used. This has been set to 4; however, the program contains instructions for expanding the code to accommodate more open subshells. The program will only transform from jj to LS coupling for subshells with no more than 2 electrons or l < 3.
The basic jj coupling scheme is as defined in the MCDF program of Grant et al.(Comp. Phys. Commun. 21(1980)207). Phase conventions are chosen for consistency with this program.
Complete compile/link/run: 150.8 sec. Test case only (run): 4.5 sec.
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