Programs in Physics & Physical Chemistry
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|Manuscript Title: II. Generator of atomic excited terms from angular considerations.|
|Authors: J.J. Labarthe|
|Program title: EXCGH|
|Catalogue identifier: AAKV_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 16(1979)301|
|Programming language: Fortran.|
|Computer: UNIVAC 1100.|
|Operating system: UNIVAC 1110 EXEC 8.|
|RAM: 46K words|
|Word size: 36|
|Peripherals: magnetic tape.|
|Keywords: Atomic physics, Structure, Excitation, Angular, Configuration Interaction, Multiconfigurational Hartree-fock, Mchf, Energy matrix, Slater integral, Specific isotope shift, Hyperfine structure, Spin-orbit, Dipole, Second order, Slater determinant, Russell-saunders.|
Nature of problem:
The program generates the excited terms adapted to the computation of second order values of the energy, specific isotope shift, hyperfine structure, spin-orbit and dipole operators. It computes the angular part of the energy matrix and various operators and edits the results in a form suitable for Froese Fischer's multiconfigurational Hartree- Fock program.
Determinantal states of given Ms and Ml values are used. Angular matrix elements are computed from the ck(lm,l'm') coefficients. In each excited configuration the basis formed of Slater determinants is reduced to a minimum number of states contributing to the 2nd order.
nl shell with l<=5.
FORTRAN V instructions INCLUDE and PARAMETER, intrinsic functions FLD and DECODE.
For case 1 of test run 0.9 s, including the computation of the c**k coefficients. For case 2 of test run 0.1 s.
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