⟦96996749c⟧

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RYDBERG PROGRAM COMPLEX
-----------------------

File overview
*nl2*
Anders Lindgård
Computer Department
H. C. Ørsted Institutet
Københavns Universitet
Universitetsparken 5
2100 København Ø
*qr*
1979-10-10
*rj*
*nl2*
*np*
This system of programs calculates atomic properties from spectroscopic
data using the numerical coulomb approximation NCA.
*np*
The system is especially well suited for calculations where a large number
of states for each atom or ion is involved.
*np*
This version, redesigned in the summer 78, will when the changes are
fully implemented handle all one, two and three electron systems for
all possible configurations in LS-coupling.
*np*
The programs uses a database system for storing data for a whole
sequence. The database is highly structured and rather compact.
*np*
The present version of the system is being redeveloped to also
handle configuration interaction in the many channel quantum
defect theory scheme (MCQDT).
*np*
The system is divided into a set of utility procedures to be
used by all programs and the programs proper. The procedure
files and program files are merged using the ALGOL 6
copy mechanism.
*ns 1,3,Utility Procedures*
        ------------------*nl**np*
"alutproc" is a textfile containing procedures for reading and writing
roman numerals, moving datastructures to and from backing store,
reading comments and timing programs.
*np*
"ryproc" is a textfile containing procedures for reading
and writing data in spectroscopic notation.
*np*
"coreproc" is a textfile containing procedures for reading and writing
descriptions of atomic subshells in a notation close to spectroscopic.
*np*
"rydstruct" is a textfile containing descriptions of the basic datastructures
used in the programs. It contain a set of procedures for working with the
datastructures.
*np*
"rydseg" is a textfile containing descriptions of the datafiles used by
the system. It contain procedures for moving theese datastructures
between primary and secondary store.
*np*
"ryglobal" is a textfile containing global variables used by all
programs and initialization statements for theese variables.
*np*
"statevar" and "statevar" is the declaration of variables
defining an atomic state. "ionloop","stateloop","stateloop2",
"allstatel","allstatel2" contain commonly used rather complex
loop constructions
*ps0*
*ns 1,3,Programs*
        --------*nl**np*
The program text files will contain job control language
statements (FP-commands) to translate themselves. If the
filedescriptor "rydlist" exist then the ALGOL compiler
will produce a listing of the main part of the programs.
*nl**np*
The programs may be divided into:
*lm20**nl2*
*sj*
1. input programs
2. main program (wawefunctions and matrixelements)
3. lifetime and oscillatorstrengths program
4. printing programs
5. plotting programs
6. sorting programs
7. decay curve simulation programs
8. many channel quantum defect programs
*rj**nl**np**lm0*
*ns 1,1,1. Input programs*
*nl**np*
"rydgen1" translated from "rydgen1txt" reads energyleveldata
(or effective quantumnumbers) written in a notation close to
the usual spectroscopic and stores the data on a datafile
after an extensive syntax and semantic checking.
*np*
"analspect" translated from "tanalspect" transforms wawelength
data into a form suited for input to rydgen1.
*np*
"gentest" translated from "gentesttxt" generates a test data set
for rydgen1 with different quantum defects for different series.
*np*
"nsform1" translated from "nsform1txt" generates a datafile
for rydgen1 from data described by Rydberg-Ritz formulae.
*ns 1,2,2. Main program*
*nl**np*
"rydberg1" is translated from "rymain" using the files
"rycomp","rydiffint", "rydiagpr", "ryortpr", "ryoffpr"
and "rytranspr".
*np*
"rydberg1" calculates wawefunctions and matrixelements
using as input the data stored in the datafile generated by
"rydgen1". Wawefunctions are generated using a
numerical solution of the radial schrodinger equation.
For NCA wavefunctions different cut-off criteria may be
employed.
*np*
"rymain" has the basic administration of the program.
"rycomp" takes care of the administration of wavefunctions,
while the code in "rydiffint" actually solves the radial
equation.
"ryortpr" calculates overlapintegrals,both diagonal and
offdiagonal (same l). "rydiagpr" calculates a number of
diagonal matrixelements. "ryoffpr" calculates dipole
length and dipole velocity matrixelements. "rytranspr"
calculates electric quadropole matrixelements.
*ns 1,2,3. Lifetime and oscillatorstrengts program*
*nl**np*
"printtau" translated from "printtautxt" is used both for
calculation of lifetimes etc. and for printing final results (see 4.).
The procedure performing the calculations is found in "calctaupr".
*ns 1,2,4. Printing programs*
*nl**np*
"printtau" translated from "printtautxt" using
"calctaupr" and "printoscpr" is used for printing lifetimes etc.
in various formats.
*np*
"ryddiablo" translated from "ryddiabtxt" takes the output from
"printtau" and prints it on the diablo terminal in a form suited for publication.
*ns 1,2,5. Plotting programs*
*nl**np*
"plottau" translated from "plottautxt" using "platsymtxt" and 
"plotoscpr" plots lifetimes for each parent configuration in an atom
or ion in a grotrian like diagram (as published in At. Data. Ncl. Data tables).
*np*
The program for plotting properties as function of the effective
charge is not fully redeveloped ("plotseqtxt" and "zsorttxt").
*ns 1,2,6. Sorting programs*
*nl**np*
"resort" translated from "resorttxt" using "nsresortpr" sorts the
states within each series after effective quantumnumbers and 
oscillatorstrengths, transition probabilities in emission.
This form is needed for the decay curve simulation programs.
*ns 1,2,7. Decay curve simulation*
*nl**np*
"beamsim" translated from "beamsimtxt" using "diagrampr" and "simcalc"
is used for simulating beam-foil decay curves. It work in two different
modes. In the first mode it generates a textfile "simproctxt" containing the
ALGOL 6 text which gives the analytical expression for a decay curve
for a spesific state using NCA lifetimes and transitionprobabilities
and taking diagrams up to a given order into account.
In the other mode it generates the numerical values of a decay curve,
either by a simple numerical scheme or using the analytical expression.
In the latter case  the procedure "simproc" must have been included
in "beamsim". This is done translating "simproctxt" followed
by retranslation of "beamsim".
*np*
"plotsim" translated from "plotsimtxt" plots a simulated decay curve
using the output of "beamsim" in the second mode.
*np*
"readsttxt" contain the text for three programs for converting
datatapes from the 300 keV accellerator in Stockholm into
a form suited for the RC4000. "readancst" is the program normally
used.
*np*
"plotdec" translated from "plotdectxt" will plot experimental
decay curves. The plots can visually be compared with
the plots from "plotsim" as they have the save layout.
*ns 1,2,8. Many channel quantum defect theory programs*
*nl**np*
"nchannel" translated from nchanneltxt performs an n-channel
many quantum defect analysis of a spectrum (at present n=2 or n=3).
The program does not yet conform with the conventions of the database
system and the other programs in the system do not yet have facilities
for utilizing the results from this program. The procedure
hkena has been copied from Susan Richards thesis.
*np*
An older version handling two channels only is found under "twochtxt" and
translates into "twoch".
*ns 1,3,Other files in the system*
        -------------------------*nl**np*
There are 3 basic datafiles in the database for each sequence.
The naming convention is that the 3 first letters are "ryf", the next
3 gives the sequence e.g. li1, and the last letters describes the
content. Content parts are "dat", "dia" and "dip" where "dat" contain
input data, lifetimes etc. "dia" contain directly calculated diagonal
matrixelements. "dip" contain dipole allowed transition matrixelements,
transition probabilities and oscillatorstrengths. Example: ryfcu1dat.
*np*
Input files to "rydgen1" starts with 3 lettes describing the sequence
followed by "seqdat" e. g. cu1seqdat. At present there are data for
Li, Na, K, Rb, Cs, Fr, Cu, Ag, Au, Tm, He, Be, Mg, Ca, Sr, Ba, Zn,
Cd, Hg, Yb, B, Al, Ga, In, Tl isolectronic sequences, where
the main part of the spectrum below the first ionisation limit is
described by a simple rydberg one-electron spectrum.
*ns 1,3,Other programs*
        --------------*nl**np*
"hygen" translated from "hygentxt" generates a procedure containing
analytical expressions for the hydrogenatom wavefunctions and a
program for plotting theese.
*nl*
"tsavepass" generates a file which when run will save all files in the
system.
*ns 1,3,Running the programs*
          --------------------*nl**np*
A set of files containing job control language statements for running
the programs giving standard modification to standard values using
the "macro" program exist. Most of theese file start with "at", "sim" or
"gen". Example: m atinit.cu.yes , which will run "rydgen1" with
"cu1seqdat" as input file and listing of input data.
*ef*
▶EOF◀
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