Programs in Physics & Physical Chemistry
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|Manuscript Title: A configuration interaction program.|
|Authors: C.F. Fischer|
|Program title: MCHF_CI|
|Catalogue identifier: ABZZ_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 64(1991)473|
|Programming language: Fortran.|
|Computer: VAX 11/780.|
|Operating system: VMS, Sun UNIX.|
|RAM: 181K words|
|Word size: 32|
|Keywords: Atomic physics, Structure, Configuration Interaction, Energy levels, Ls terms, Correlation, Relativistic shift, Lsj fine-structure Splitting, Mass polarization, Complex atoms, Functions wave, Bound states.|
Nature of problem:
This program is part of the MCHF atomic structure package  for bound state systems and computes energy levels in either the LS or LSJ scheme. A number of effects may be included.
Given a configuration state list, a set of radial functions, the program sets up an interaction matrix for either the non-relativistic hamiltonian or Breit-Pauli interaction matrices for a series of J- values. Information defining the interaction matrix must be provided in the file INT.LST. Mass-polarization may also be included . The user may specify an approximate number of eigenvalues that are of interest.
The dimensions of the atomic structure package restrict the number of configuration states to 200, but these can readily be changed.
A zero-order approximation may be installed for very large cases where not all of the interaction matrix has been defined in INT.LST.
The CPU time required for the test run is 0.6 seconds for the first case and 131.7 seconds for the second on a SUN 3/160 with a floating point board.
|||C. Froese Fischer, Computer Phys. Commun. 64(1991)369|
|||C. Froese Fischer, L. Smentek-Mielczarek, J. Phys. B: At. Mol. Phys. 16(1983)3479.|
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