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一套应用很广的光谱程序

              Cs III files

1.  in36:  This is the Cs III input file for rcn, with 10 odd-
parity configurations and 14 even-parity configurations, for 
calculation of HF radial wavefunctions, including approximate 
relativistic corrections.  (If relativistic corrections are not 
desired, change 190 on the control card to 090.)  
     The last two even-parity configurations (12d and a continuum 
d with kinetic energy 0.1 Ry) have been included to mimic the CI 
effects of large-d configurations above the 5-8d configurations 
that have been included explicitly.  (The "7" in column 75 of the 
in2 control card below causes these two "configurations" to be 
weighted appropriately.)

2.  in2:  The input file for rcn2, to produce an output file 
out2ing in which all Coulomb integrals Fk, Gk, and Rk have
been scaled down by a factor 0.80.  (To produce unscaled 
integrals, change 8099808080 on the control card to 9999999999.)
     The value EAV11=5.0 kK included on the control card makes 
Eav(5p5)=5.0 and gives approximately correct values of Eav for 
excited configurations.  [Note: The least-squares values for the 
p4 nf configurations (especially p4 4f) come out much lower than 
the ab initio values.  This is probably because the nf orbitals 
are non-hydrogenic, being partially "rare-earth" collapsed in this 
ion, and are not calculated accurately in the HFR method.]
     Other quantities on this card are set such that an effective 
parameter alpha=-0.175 kK will be included for all configurations 
p4 nl, and when the output file out2ing is used as input file 
ing11 to rcg then rcg will (a) write eigenvectors in LS and LK 
coupling representations, (b) write an output binary file "tape2e" 
needed for rce runs, (c) cause an ascii file outgine to be written 
that, when used as input file ine20 to rce, will result in a 
least-squares calculation in LK coupling, and eigenvectors will be 
written out in both LK and LS couplings.

3.  A file out2ing obtained by running rcn and rcn2 in succession 
with the above input files in36 and in2.

4.  A file inputg

5.  A file ing11(ab-in), consisting of out2ing with a copy of 
inputg added at the beginning.  The quantities on the first two 
cards set the wavelength limits for the output line list of an rcg 
run to 400 to 25000 Angstroms, and set to include in gA a rough 
Boltzmann excitation factor for a source temperature of 14.5 kK.

6.  A file outgine obtained by running rcg with the input file 5 
(renamed ing11, of course).  This file contains the theoretical 
energy values (both parities) from the calculation 5.  (If this 
file is used as file ine20 for input to an rce calculation, it 
should complete in three iteration cycles, with no change in 
parameter values, thus verifying that rce is running correctly.)

7.  A file ine20 (both parities), obtained by inserting from 1993 
ine20 files the experimental values of Cs III energy levels (where 
known), values of NF (specifying which levels are unknown and so 
are to be omitted from the least-squares fitting process), and 
values of LF (specifying which parameters are to be held fixed, or 
varied in a group with ratios fixed).  Theoretical values of the 
unknown levels have been inserted by hand from the output of an 
rcg run using the input file ing11 (5 above), except modified in a 
few cases where necessary to keep values below higher known 
values.  In addition, the following changes have been made from 
the 1993 values:
	(a) The value of 7d F2(pp) has been held fixed at 44.72 kK 
instead of free at 44.402 (with uncertainty +-18.0);
	(b) Values of 7d zeta(d), G1, and G3 and of 5g G3 and G5 have 
been held fixed at the scaled HFR values rather than being left 
free at resulting values far from HFR and with very large 
uncertainties.

8-11.  Output files levels1, levels2, levels3, and parvals, from a 
run of rce using the input file 7.

12. A file ing11(lsq), obtained by replacing the ab initio 
parameter values in ing11 (file 5 above) with the least-squares 
values in the file parvals produced by running rce with the input 
file 7.  Rerunning rcg with this input file instead of file 5 
produces final output for energy levels (equal to those in the rce 
output files from 7), and a final computed line list.