Programs in Physics & Physical Chemistry
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|Manuscript Title: I. Generator of determinantal non-relativistic atomic states from spectroscopic notation. Computation of matrix elements.|
|Authors: J.J. Labarthe|
|Program title: TERM|
|Catalogue identifier: AAKU_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 16(1979)285|
|Programming language: Fortran.|
|Computer: UNIVAC 1110.|
|Operating system: UNIVAC 1110 EXEC 8.|
|RAM: 50K words|
|Word size: 36|
|Peripherals: magnetic tape.|
|Keywords: Atomic physics, Structure, Angular momentum, Atomic physics, Structure, Angular momentum, Notation spectroscopic, Coupling, Determinantal state, Angular matrix element, Matrix element reduced, W operator, Creation operator, Annihilation operator, Coefficients of Fractional parentage, Quasispin, Slater integral, Hyperfine structure.|
Nature of problem:
The program generates the decomposition of an atomic state into Slater determinants from its description in the usual spectroscopic notation. The output is directly usable by the program EXCGH. The program can also compute matrix elements and reduced matrix elements of operators a~, a+, a**(1/2), Sigma i<j ... <k (wi**(1) wi**(1') ... wj**(2) wj**(2') ... wk**(n)) as well as products of such operators coupled in any way. The results are given in an exact a*square root(b)/c*square root(d) form.
Each shell is generated by the projection method. Couplings are computed from 3jm coefficients. Matrix elements are calculated from determinantal states.
Each shell is given in SL coupling. There are no restrictions for further coupling between shells and operators.
FORTRAN V instructions INCLUDE and PARAMETER, intrinsic functions FLD, ENCODE and DECODE.
The test run containing 16 computations takes 19 s. In general, computation of determinantal states is fast, but computation of matrix elements can be very long.
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