Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] aakm_v1_0.gz(78 Kbytes) | ||
---|---|---|

Manuscript Title: CIV3 - a general program to calculate configuration interaction wave
functions and electric-dipole oscillator strengths. | ||

Authors: A. Hibbert | ||

Program title: CIV3 A GENERAL C.I. PROGRAM | ||

Catalogue identifier: AAKM_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 9(1975)141 | ||

Programming language: Fortran. | ||

Computer: ICL 1906A. | ||

Operating system: GEORGE 4. | ||

RAM: 57K words | ||

Word size: 24 | ||

Keywords: Atomic physics, Superposition of Configurations, Slater integrals, Non-linear optimization, Transition probability, Configuration Interaction, Racah, Coefficients of Fractional parentage, Average energy, Bound-states, Slater-type orbitals, Oscillator strengths, Recoupling coefficients, Complex atoms, L-s coupling, Electric dipole matrix Elements, Structure. | ||

Classification: 2.1. | ||

Subprograms used: | ||

Cat
Id | Title | Reference |

ACQB_v1_0 | P SHELL C.F.P. | CPC 1(1969)15 |

ACQC_v2_0 | A NEW D SHELL CFP | CPC 6(1973)88 |

AAGD_v2_0 | A NEW VERSION OF NJSYM | CPC 8(1974)151 |

ACQL_v2_0 | WEIGHTS NEW VERSION | CPC 2(1971)180 |

ACQL_v2_0 | 0001 ADAPT WEIGHTS FOR ONE-ELECT | CPC 7(1974)318 |

ACQL_v2_0 | 0002 ADAPT TO TEST CONFIG DATA | CPC 8(1974)329 |

AAKF_v1_0 | REDUCED TENSOR MATRIX ELEMENTS | CPC 6(1973)132 |

Revision history: | ||

Type | Tit
le | Reference |

adaptation | 0001 ADAPT CIV3 FOR HFS | See below |

correction | 000A CORRECTION 26/1/76 | See below |

Nature of problem:The program generates configuration interaction wave functions, which may then be used to calculate oscillator strengths of transitions in atomic systems. | ||

Solution method:(i) The hamiltonian matrix is set up; the angular integrals are perform- ed using Racah algebra by the package ACQV and those called by it; since the radial functions are expressed as sums of Slater-type orbitals, the radial functions are expressed as sums of Slater-type orbitals, the radial integrals are performed analytically. (ii) The hamiltonian matrix is diagonalized to obtain upper bounds to the exact energies (eigenvalues) and the components of the configurations in the corresponding wave functions (eigenvectors). (iii) The parameters of one or more radial functions may be varied using an eigenvalue (or appropriate combination of eigenvalues) as the functional to be minimized. (iv) Further configurations may be included, in order to define C.I. wave functions for two or more states. Oscillator strengths of transitions between states may be calculated. (v) Similar calculations may then be performed for smaller sets of configurations, or for different members of an isoelectronic sequence. | ||

Restrictions:The program assumes L-S coupling throughout. The radial functions are analytic, although the number of basis functions allowed is limited only by the current dimensions of arrays. For a given l, the radial functions {Pnl} form an orthonormal set. When several states are calculated in one run, the program assumes that the radial function Pnl is the same for all states in which it is involved. In particular, since two states are involved in the evaluation of oscillator strengths, the wave functions used (or calculated) by this program must be constructed from a common set of radial functions. | ||

Running time:Execution time depends on (i) the size of the atom, (ii) the extent of the optimization required, (iii) the number of configurations involved, (iv) the number of basis functions in each radial function. The first case in the test run - to step up and diagonalize the hamiltonian matrix for 11 configurations of oxygen - took 55 s. This program has about the same execution time on an ICL 1906A as on an IBM 360/75, and is about three times quicker on a CDC 6600. | ||

ADAPTATION SUMMARY | ||

Manuscript Title: Adaptation of CIV3 to evaluate hyperfine structure. | ||

Authors: R. Glass, A. Hibbert | ||

Program title: 0001 ADAPT CIV3 FOR HFS | ||

Catalogue identifier: AAKM_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 11(1976)125 | ||

Programming language: Fortran. | ||

Classification: 2.1. | ||

Subprograms used: | ||

Cat
Id | Title | Reference |

ACQB_v1_0 | P SHELL C.F.P. | CPC 1(1969)15 |

ACRN_v1_0 | A NEW D SHELL CFP | CPC 6(1973)88 |

AAHD_v1_0 | A NEW VERSION OF NJSYM | CPC 8(1974)151 |

ACQV_v1_0 | WEIGHTS NEW VERSION | CPC 2(1971)180 |

ACQV_v1_0 | 0001 ADAPT WEIGHTS FOR ONE-ELECT | CPC 7(1974)318 |

ACQV_v1_0 | 0002 ADAPT TO TEST CONFIG DATA | CPC 8(1974)329 |

AAKF_v1_0 | REDUCED TENSOR MATRIX ELEMENTS | CPC 6(1973)132 |

AAKF_v1_0 | 0001 ADAPT TENSOR FOR PRODUCTS | CPC 11(1976)125 |

Nature of problem:The adaptation effects the use of configuration interaction wave functions generated by the original program in the evaluation of magnetic dipole and electric quadrupole hyperfine structure parameters and energy corrections. Parameters both diagonal and off-diagonal in J are considered. | ||

Restrictions:Same as for the original program | ||

Running time:Two new data sets are added to the original eight. The additional time for Case 9 (lithium 2P) and Case 10 (oxygen 3P) is 8 minutes (on an ICL 1906A), of which 5 minutes is used in the evaluation of the wave functions. | ||

CORRECTION SUMMARY | ||

Manuscript Title: CIV3 - a general program to calculate configuration interaction wave
functions and electric-dipole oscillator strengths. (C.P.C.
9(1975)141). | ||

Authors: A. Hibbert | ||

Program title: 000A CORRECTION 26/1/76 | ||

Catalogue identifier: AAKM_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 10(1976)436 | ||

Classification: 2.1. |

Disclaimer | ScienceDirect | CPC Journal | CPC | QUB |