Programs in Physics & Physical Chemistry
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|Manuscript Title: LSGEN: a program to generate configuration-state lists of LS-coupled basis functions.|
|Authors: L. Sturesson, C.F. Fischer|
|Program title: MCHF_LSGEN|
|Catalogue identifier: ACLG_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 74(1993)432|
|Programming language: Fortran.|
|Computer: VAXstation 3100.|
|Operating system: VMS, ULTRIX, Sun UNIX.|
|Word size: 32|
|Keywords: Atomic physics, Structure, Configuration Interaction, Configuration states, Complex atoms, Correlation, Functions wave, Bound states, Ls coupling.|
Nature of problem:
Atomic properties are calculated to high accuracy using large, systematic expansions of basis configuration state functions in variational MCHF calculations.
By a systematic mutli-replacement of electrons in subshells, up to principal quantum number 15 and orbital angular momentum "n", all possible configurations and couplings are generated. The program generates a configuration state list in the "clist" format required by the MCHF atomic stucture package (C.F. Fischer, Comp. Phys. Commun. 64(1991)369. The reference configurations and active set are entered simultaneously.
The number of subshells in a configuration may be selected to be any number between 1 and 5 (five) but there is no further restriction on the number of electrons. Due to the limitations in the MCHF package f- subshells may be populated with 0,1,2 or 14 electrons, while g-subshells and others with higher orbital angular momentum may only be populated with 0,1 or 2 electrons. Fully populated f-subshells are automatically transferred to the list of closed subshells, common to all configuration states.
The CPU time required for the test runs is 0.6 seconds and 3.0 seconds for Test Run 1 and 2, respectively, on a DECstation 3100.
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