plotwrite

一套应用很广的光谱程序

                                                   May 11, 1998

                            Plotting Spectra


	1.  Run rcn, rcn2, and rcg as usual.  Assuming that plots are to 
contain lines from only the ground level of the first configuration, 
then for simplicity, in the rcn2 control card:
	(a) column 72 should be a 1 so that the line list will be output 
sorted only by levels of the first parity,
	(b) if there is more than one configuration of the first parity, 
then column 6 should be a 1 so that only lines of the first 
configuration will be included,
	(c) columns 41-44 can be set to non-blank characters equal to 
the J value of the ground level so that only this J value will be 
computed for the first parity.  (41-42 and 43-44 are respectively the 
minimum and maximum values of J included, with formats f2.l; thus 
if the ground level has J=0.5, columns 41-44 could be 0505 or 0010; 
if J=0, then they would be 0005, as the default value for maximum J 
is 99),
	(d) if desired, the amount of output "print" can be minimized 
by setting column 71 to 1 so that energy matrices (before 
diagonalization) will not be printed, and columns 31 and/or 32 can 
be made non-zero to delete output of eigenvectors in an LS- and/or 
jj-coupling representation.
	Note:  The input file ing11 to rcg is the renamed output file 
out2ing from running rcn2, to which can be added at the beginning a 
copy of the file inputg with columns 51-60 of the second card set to 
8065.47 if output energies are desired in units of eV instead of kK 
(units of 1000 cm-1).

	2.  Make a copy of the rcg output file outg11, renamed 
rcgplotin.  If the line-list output contains lines originating from lower 
levels other than the ground level, edit out all these lines.  It is not 
necessary to make any other changes in rcgplotin, but if desired most 
of the file can be edited out except that the list of configurations near 
the head of the file should be retained for reference purposes, at 
least one of the parameter-value header lines containing the words 
"parameter values in ..." must be retained (so that subsequent codes 
will know whether the energy unit is 1000 cm-1 or eV), and the list 
of configurations preceeding the line list (containing the dipole-
matrix elements  <nl||r1||n'l'>  ) must be retained to provide the 
correlation between configuration nl or n'l' and configuration serial 
number.

	3.  Run rcgplot to produce file rcgplotout to produce an input 
file for plotting a stick-figure spectrum.  At the beginning of 
execution, you will be asked to type in interactively the value of nl 
(e.g., 2p, 3d, etc.) and then the value of n'l' for lines of the desired 
transition array.  If you wish to plot lines of all transition arrays, 
then for nl type  "all" (without the quotation marks).
	3a.  If the plot program DataPlot PPC is to be used, the 
procedure after launching the program is to open the file rcgplotout. 
then choose to plot column 1 vs. column 2 for energy vs. gf, 1 vs. 3 
for energy vs. log(gf), or 1 vs. 4 for energy vs. gA.

	4.  If one wishes to convolute the spectrum lines with a 
Gaussian line shape, then the one-line file convin must first be 
constructed: Columns 1-10 contain the number of points to be used 
in the convolved spectrum, 11-20 and 21-30 the minimum and maximum 
energies for the convolved spectrum, and 31-40 the FWHM of the 
Gaussian.  Columns 41-50 and 51-60 contain respectively an energy 
just less than that of some chosen line in rcgplotout and the desired 
value (e.g., gf) to be used for this line in the convoluted spectrum.  
(For the number of points, use one more than the number of desired 
energy intervals.)
	Running the program convolve will then produce the convolved 
spectrum in the file convolveout, using the gf values in rcgplotout.  
(There is no option to use log(gf) or gA instead of gf.)
	4a.  Use of the plot program DataPlot PPC is as in 3a.