Programs in Physics & Physical Chemistry
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|Manuscript Title: A program to generate configuration state lists.|
|Authors: C.F. Fischer, B. Liu|
|Program title: MCHF_GENCL|
|Catalogue identifier: ABZV_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 64(1991)406|
|Programming language: Fortran.|
|Computer: VAX 11/780.|
|Operating system: VMS, Sun UNIX.|
|RAM: 50K words|
|Word size: 32|
|Keywords: Atomic physics, Structure, Configuration Interaction, Configuration states, Complex atoms, Correlation, Functions wave, Bound states, Ls coupling.|
Nature of problem:
In configuration interaction calculations as well as variational MCHF calculations, the wave function is expanded in terms of configuration state functions. In complex atoms, the configuration state lists are best generated systematically according to rules. The present program embodies several rules which have been found useful in dealing with the problem of correlation.
The notion of a complex  and single and double replacements are two important concepts that have evolved from the study of correlation in many-electron systems. By systematically generating all couplings of a set of electrons or by considering all possible replacements, this program generates configuration state lists in the "clist" format required by the MCHF atomic structure package .
A maximum of 5 (five) subshells (in addition to the common closed shells) is allowed in any given configuration state and no more than 15 electrons in each of the different sets that are created. These restrictions may be removed by changing dimension statements and some format statements and, in the case of the active set, the code will have to be extended.
The CPU time required on a SUN 3/160 with a floating point board is 2.1 s and 0.9 s, respectively, for test run 1 and 2.
|||D. Layzer, Ann. Phys. 8(1959)271.|
|||C. Froese Fischer, Comput. Phys. Commun. 64(1991)369.|
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