N. R. Badnell A U T O S T R U C T U R E 11/09/23
*************************
(30.x)
This write-up, codes and installation instructions are available
via the WWW from http://www.apap-network.org/autos/ .
1. Introduction
2. AUTOSTRUCTURE
a. Energy levels & Radiative rates
b. Autoionization and photoionization
c. Dielectronic & Radiative recombination, resonant-excitation etc.
d. Direct Electron-Impact Excitation
e. External orbitals
f. Miscellaneous Examples
3. Post-Processing
a. Resonant Excitation
b. Dielectronic Recombination
c. Radiative Recombination
d. Photoexcitation-Autoionization/Photoionization
e. General Post-Processor
4. NAMELIST Inputs
a. SALGEB
b. DRR
c. SMINIM
d. SRADWIN
e. SRADCON
5. Advanced data handling for modelling
--------------------------------------------------------------------------------
1. INTRODUCTION
***************
Historically, AUTOSTRUCTURE (AS) was developed from SUPERSTRUCTURE (SS).
The theory behind SS is described by Eissner, Jones, & Nussbaumer in
their Computer Physics Communications paper CPC8,270-306 (1974). Further
significant development was undertaken by Storey (unpublished). SS deals
with bound-state problems: energy levels and radiative rates (E_k & M_k).
AS deals with collisions as well: autoionization rates, photoionization
cross sections and electron-impact excitation (EIE), for example. Some
original theory may be found in Badnell J.Phys.B19, 3827-35 (1986). For EIE,
see Eissner CPC114, 295-341 (1998) and Badnell CPC 182, 1528-35 (2011).
Here is a simple guide to get you going. It is not exhaustive. In general,
if you want to do something not described here, and it is physically
possible, then it is likely that it is already possible/coded but just
not detailed here.
All examples can be found in the test_suite directory, likely along with
the output obtained running locally.
********************************************************************************
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2. AUTOSTRUCTURE
****************
2a. Energy levels & Radiative rates
***********************************
All input described is free-formatted and NAMELISTed, EXCEPT for the
first 4 characters of line 1 which flag the input style.
Here, we focus on A.S. (There is also S.S. which enables configurations
to be input fixed-format using the Eissner notation, no details.)
So,
A.S. Starts the file and the rest of the line is for comment.
Next we have the "algebra" NAMELIST: e.g.
&SALGEB MXCONF=3 MXVORB=3 &END
is the minimal input where MXCONF is the number of target configurations
and MXVORB is the number of distinct (valence) electron orbitals which
describe them. For example, Be-like C2+ described by 1s^2 2s^2, 1s^2 2s 2p
and 1s^2 2p^2 :
1 0 2 0 2 1
2 2 0
2 1 1
2 0 2
Recall, the input is free-formatted. The MXVORB nl-orbital quantum numbers
are listed before the MXVORB occupation numbers for the MXCONF
configurations.
Finally, we have the "radial" NAMELIST SMINIM in which we define the
nuclear charge NZION:
&SMINIM NZION=6 &END
for Carbon.
In total, we now have:
Example 1.
----------
A.S. Be-like C structure - energies
&SALGEB MXCONF=3 MXVORB=3 &END
1 0 2 0 2 1
2 2 0
2 1 1
2 0 2
&SMINIM NZION=6 &END
This is the minimal input and it will give term energies in LS-coupling:
You should obtain (see INSTALL for compilation & execution details):
I T K*CM 2S+1 L CF WEIGHTS (EI-E1)/RY E1/RY = -72.851751
1 5 0. 1 0 1 0.000 0.000000
2 3 53615. -3 1 2 0.000 0.488573
3 4 110474. -1 1 2 0.000 1.006710
4 2 138472. 3 1 3 0.000 1.261854
5 1 154159. 1 2 3 0.000 1.404803
6 6 191335. 1 0 3 0.000 1.743577
(This is just the end of the UNIT6 output file, default name "olg".)
Further, more machine friendly, files are also created holding similar
data, viz. TERMS and ols.
Now, you want more? For example, what about intermediate coupling and
radiative rates? CUP specifies the coupling scheme (default was 'LS')
and RAD specifies the type of radiation (default was ' ', i.e. none).
So,
Example 2.
----------
A.S. Be-like C structure - energies + radiative rates
&SALGEB CUP='IC' RAD='E1' MXCONF=3 MXVORB=3 &END
1 0 2 0 2 1
2 2 0
2 1 1
2 0 2
&SMINIM NZION=6 &END
gives intermediate coupling and electric dipole radiative rates.
Here is an excerpt from the end of the olg file:
K LV T K*CM 2*S+1 L 2J CF (EK-E1)/RY E1/RY = -72.87735554
1 8 5 0. 1 0 0 1 0.00000000
2 10 3 53644. -3 1 0 2 0.48884296
3 5 3 53686. -3 1 2 2 0.48921835
4 3 3 53768. -3 1 4 2 0.48997075
5 6 4 110586. -1 1 2 2 1.00773254
6 7 2 138633. 3 1 0 3 1.26331361
7 4 2 138674. 3 1 2 3 1.26369165
8 2 2 138756. 3 1 4 3 1.26444153
9 1 1 154402. 1 2 4 3 1.40701899
10 9 6 191560. 1 0 0 3 1.74562273
.
.
E 1-DATA K KP A(EK)*SEC S G*F
1 3 1 2.068E+02 0.000002 3.227E-07
2 5 1 2.414E+09 2.643179 8.879E-01
3 6 3 1.669E+09 1.343586 3.467E-01
4 6 5 3.229E+02 0.000007 6.155E-07
5 7 2 -5.579E+08 -1.343584 -3.470E-01
6 7 3 -4.178E+08 -1.007687 -2.601E-01
7 7 4 6.943E+08 1.679481 4.331E-01
.
.
There is more data to the right of A(EK) the radiative rate, S the line
strength and G*F the symmetric oscillator strength.
Negative "rates" are just flagging the sign of the matrix element before it was
squared. (Some applications require the (sign of) the matrix element itself.)
--------------------------------------------------------------------------------
Let's look next at the SMINIM NAMELIST. The radial equations use a "model"
potential to describe the affect of the atomic electrons upon each other.
The default is the Thoma-Fermi-Dirac-Amaldi (see the SS CPC paper for details).
To provide "optimization", NLAM adjustable scaling parameters (lambdas) are
introduced on the potential's radial coordinate - one for each nl-orbital.
A weighted-sum of INCLUD eigenenergies is minimized to determine the optimum
structure by varying NVAR of the scaling parameters. For example: we include
all 6 terms in the sum to be minimized. We read-in NLAM=3 initial scaling
parameters of value 1.0 and we vary two of them corresponding to the
2s and 2p (orbitals 2 and 3):
Example 3.
----------
A.S. Be-like C structure
&SALGEB CUP='LS' MXVORB=3 MXCONF=3 &END
1 0 2 0 2 1
2 2 0
2 1 1
2 0 2
&SMINIM NZION=6 INCLUD=6 NLAM=3 NVAR=2 &END
1.0 1.0 1.0
2 3
To obtain (in the olg file)
MINIMIZATION RESULT OF VARIATIONAL PARAMETERS: 1.23295 1.16140
and new energies
I T K*CM 2S+1 L CF WEIGHTS (EI-E1)/RY E1/RY = -72.893022
1 5 0. 1 0 1 1.000 0.000000
2 3 53750. -3 1 2 1.000 0.489807
3 4 112739. -1 1 2 1.000 1.027354
4 2 139700. 3 1 3 1.000 1.273037
5 1 156278. 1 2 3 1.000 1.424114
6 6 195554. 1 0 3 1.000 1.782016
which may, or may not, be an improvement on those obtained previously.
Note, the non-zero WEIGHTS show which terms were INCLUDed in the
energy sum, and their weighting.
THIS ENDS THE MINIMUM INPUT.
****************************
--------------------------------------------------------------------------------
OPTIONAL INPUT
--------------
2b. Autoionization and photoionization:
***************************************
Let's introduce a continuum electron, which may be produced following auto-
ionization or photoionization. We now have two sets of configurations: firstly,
N-electron target configurations to which a continuum electron is coupled;
secondly, (N+1)-electron bound orbital configurations (often confusingly called
correlation configurations) whose energy levels may either be true bound or lie
above the ionization limit (i.e. autoionizing). For example, consider the KLL
Li-like resonances autoionizing to the He-like ground state. We have MXCONF=1
(electron) target configurations, viz. 1s^2, and (here) MXCCF=3 (N+1)-electron
autoionizing configurations, viz. 1s 2s^2, 1s 2s 2p, 1s 2p^2. A typical
dataset would then be of the form (the blank line separating the MXCONF and
MXCCF configuration occupation numbers is optional, just to guide the eye):
Example 4.
----------
A.S. KLL Li-like -> He-like + e-
&SALGEB CUP='IC' RAD=' ' MXVORB=3 MXCONF=1 MXCCF=3 &END
1 0 2 0 2 1
2 0 0
1 2 0
1 1 1
1 0 2
&SMINIM NZION=26 &END
&SRADCON MENG=4 &END
300 320 340 360
The non zero-value for MXCCF is enough for the code to recognize that the
MXCONF target configurations need to be coupled to a continuum electron.
(Internally, continuum orbitals are flagged by n=90-99, usually 90.)
It then requires the namelist SRADCON to be present where the user tells
the code which MENG continuum energies to use for interpolation purposes.
Autoionization rates are written on-the-fly interspersed with the H
diagonalization output in olg (continuum configurations are flagged negative):
T,2S+1L P H(ZZ)/2RY EIGEN-H/2RY CF NI NO MATRIX AND H(Z)/2RY-TRIANGLE. E(CORE)/2RY = 0.00000 0.0000
NA W T TP AA*SEC ECONT(A.U) E-I(A.U)
1 2 2 0 -505.76599 -489.838237 -3 1 1 1.0000 0.0000 15.9278
2 2 2 0 -506.21712 -490.237974 6 1 2 0.0000 1.0000 -0.0304 15.9791
10 1 2 -1.533E+14 169.6003 -659.8382
1
3 4 1 0 -506.21712 -491.139119 6 2 1 1.0000 15.0780
4 4 1 1 -506.31938 -492.862636 5 1 1 1.0000 13.4567
5 2 1 0 -506.21712 -489.969380 6 3 1 1.0000 16.2477
6 2 1 1 -505.76599 -489.838237 -2 1 1 1.0000 0.0000 0.0000 15.9278
7 2 1 1 -506.31938 -490.904474 5 2 2 0.0000 0.7467 -0.6651 -0.0145 15.1472
8 2 1 1 -506.31938 -491.509723 5 3 3 0.0000 0.6651 0.7467 0.0205 -0.3006 15.0774
6 6 7 -9.919E+13 168.9338 -659.8382
6 6 8 5.404E+12 168.3285 -659.8382
2
9 2 0 0 -505.76599 -489.838237 -1 1 1 1.0000 0.0000 0.0000 15.9278
10 2 0 0 -506.42165 -493.271596 4 1 2 0.0000 0.9480 -0.3184 -0.0235 13.5788
11 2 0 0 -506.21712 -489.042330 6 4 3 0.0000 0.3184 0.9480 0.0195 1.2766 16.7460
2 9 10 -1.359E+14 166.5666 -659.8382
2 9 11 1.968E+13 170.7959 -659.8382
2
Negative rates again just flag the sign of the matrix element before it was
squared.
The ols file now contains the autoionization rates, in a form useful for
further processing.
Radiative rates are not calculated unless requested via a non-blank RAD.
Further details on the NAMELIST SRADCON entries:
MENG is the number of interpolation energies (in Rydbergs). If .gt. 0, MENG
energies follow and the continuum orbitals are calculated at those energies.
If .lt. 0, only the range need be specified and the -MENG interpolation
energies will be chosen internally.
EMIN, EMAX specify the energy range (in Rydbergs).
When in doubt, set EMIN to zero and EMAX to the maximum core excitation
energy, e.g., that of 1s^2 to 1s2p in Example 4.
If none of the above are set then the code *attempts* to determine suitable
energies internally.
For autoionization, the code looks for a TERMS/LEVELS file from a previous
structure run. This should include the core de-/excitations for the autoionizing
transitions under study. (For the He-like + e- example above, 1s2s and/or 1s2p
should be added to 1s^2 target to produce a usable TERMS/LEVELS file.)
For photoionization, it chooses a wide logarithmic energy range suitable
for forming recombination coefficients. Indeed, the user should "choose"
this option for rate coefficient determination. For photoionization
cross sections as the end requirement, such a range is likely to be to
wide and too coarsely tabulated. In this instance, MENG,EMIN,EMAX
should be set to give the required energy range and density of energy points.
ECORLS/ECORIC is an optional correction energy (Ryd) added to all target
continuum. If negative, this lowers all target states relative to
the autoionizing states. This ensures that autoionization data exists
for low-lying autoionizing states. It may be discarded later, in a
post-processor, by further application of observed energies. Default=0.
Here is an example of outer-shell photoionization: 1s^2 2s and 1s^2 2p to 1s^2
Example 5.
----------
A.S. PI of Li-like -> He-like + e-
&SALGEB RUN='PI' CUP='LS' RAD=' ' MXVORB=3 MXCONF=1 MXCCF=2 &END
1 0 2 0 2 1
2 0 0
2 1 0
2 0 1
&SMINIM NZION=26 &END
&SRADCON MENG=-15 EMIN=0. EMAX=1500. &END
Note that it is necessary to set RUN now. While autoionization rates were
automatically computed by default when a continuum was present, photoionization
must be requested. Autoionization rates are then not calculated by default
(they are not actually energetically allowed in this example) since the
continuum energies required are usually very different.
You will also see from your output that E1 radiation has been switched-on by
default, but ordinary radiative radiative rates are not calculated unless
requested via RAD.
E1-DATA I IP A(EK)*SEC ...
1 -3 2 -2.337E-20
2 -4 1 -2.469E-20
3 -5 2 8.207E-22
Detailed PI cross sections now appear in the opls file. (Only a single energy
PI cross section is written in place of a radiative rate in the olg file,
and is flagged by a negative term index I.)
NV= 2 LV= -1 K
15 E(RYD) Z=26 N= 3 LS-Coupling EIONMIN= 0.000000
0.00000E+00 6.86104E-01 1.84295E+00 3.79350E+00 7.08234E+00
1.26277E+01 2.19777E+01 3.77427E+01 6.43243E+01 1.09144E+02
1.84713E+02 3.12132E+02 5.26973E+02 8.89218E+02 1.50000E+03
I-S C-S PHOTO-IONIZATION DATA Z=26 N= 3
CF T W CF T EO P/CM2 E-I(RYD) E-C(RYD)
5 3 6 -3 1 1 -2.33701E-20 -1465.056310 -1319.676419
-2.33701E-20 -2.30374E-20 -2.24901E-20 -2.16049E-20 -2.02115E-20
-1.81142E-20 -1.51728E-20 -1.14709E-20 -7.49090E-21 -4.03266E-21
-1.72397E-21 -5.76008E-22 -1.51826E-22 -3.24475E-23 -5.81412E-24
4 5 2 -2 2 1 -2.46915E-20 -1468.495620 -1319.676419
-2.46915E-20 -2.44624E-20 -2.40828E-20 -2.34612E-20 -2.24629E-20
-2.09097E-20 -1.86130E-20 -1.54720E-20 -1.16447E-20 -7.66581E-21
-4.28161E-21 -1.99417E-21 -7.74833E-22 -2.54968E-22 -7.26467E-23
5 3 6 -1 4 1 8.20745E-22 -1465.056310 -1319.676419
8.20745E-22 8.11736E-22 7.96843E-22 7.72547E-22 7.33773E-22
6.74070E-22 5.87243E-22 4.71603E-22 3.36321E-22 2.04000E-22
1.01004E-22 3.96388E-23 1.22026E-23 2.97771E-24 5.92108E-25
Negative cross sections again just flag the sign of the matrix element before
it was squared.
--------------------------------------------------------------------------------
2c. Dielectronic & Radiative recombination, resonant-excitation etc.
********************************************************************
In principle, we have already discussed how to calculate atomic data
for these processes viz. autoionization and radiative rates, as well as
photoionization cross sections. However, what characterizes DR, RR & RE etc
is that a large number of Rydberg states can contribute and to run each
configuration manually is impractical. If the user sets RUN='DR', 'RR', 'RE'
or 'PE' ('PE' flags photo-excitation autoionization, i.e. inverse DR, and like
'RE' it is mainly a convenience to the user to use these alternative flags) then
the NAMELIST DRR is read to define the Rydberg nl-values that AS will loop-over.
(Internally, Rydberg orbitals are flagged by n=80-89, usually 80.)
For example, DR of Li-like Carbon:
Example 6.
----------
A.S. DR of Li-like Carbon
&SALGEB RUN='DR' CUP='IC' MXVORB=2 MXCONF=2 MXCCF=3 KCOR1=1 KCOR2=1 &END
2 0 2 1
1 0
0 1
2 0
1 1
0 2
&DRR NMIN=3 NMAX=15 NMESH=14 LMIN=0 LMAX=7 &END
16 20 25 35 45 55 70 100 140 200 300 450 700 999
&SMINIM NZION=6 PRINT='FORM' &END
&SRADCON MENG=-15 EMIN=0 EMAX=2 &END
Note, we have taken the opportunity to remove explicit specification of
the closed-shell 1s^2 core via use of KCOR1, KCOR2 instead, and we will
omit mention of it now. So, we have target 2s and 2p configurations. In
addition to coupling on a continuum electron, the RUN='DR' flag ensures a
Rydberg electron is also coupled to the same target configurations.
The nl-values of this Rydberg electron are specified in the DRR NAMELIST
viz. NMIN, NMAX, LMIN,LMAX. We also read-in (free-format, subsequently) NMESH
additional n-values so as to span high Rydberg states efficiently.
***For production runs of total DR the user should not set NMESH,***
it will be set internally. (Set NMESH=0 to switch-off any additional n-values.)
We also have MXCCF Be-like correlation configurations 2s^2, 2s 2p and
2p^2 which allow for outer-electron radiation in the DR process.
Outer-electron radiation to higher excited states outside of the core
is usually post-processed in (hydrogenically).
(RUN='DR' automatically re-sets RAD='E1'.)
SRADCON specifies the continuum interpolation energies again.
The corresponding RR example is similar, but simpler:
Example 7.
----------
A.S. RR of Li-like Carbon
&SALGEB RUN='RR' CUP='LS' MXVORB=2 MXCONF=2 KCOR1=1 KCOR2=1 &END
2 0 2 1
1 0
0 1
&DRR NMIN=3 NMAX=15 NMESH=14 LMIN=0 LMAX=3 &END
16 20 25 35 45 55 70 100 140 200 300 450 700 999
&SMINIM NZION=6 PRINT='UNFORM' MAXE=40 &END
&SRADCON EMAX=40 &END
The RUN='RR' flag switches-on photoionization (which is converted to
recombination via detailed balance during post-processing). No (N+1)-bound
configurations are required since we are dealing with a one-body operator.
***For production runs of total RR the user should not set NMESH,***
it will be set internally.(Set NMESH=0 to switch-off any additional n-values.)
The l-range is reduced since it is more efficient to post-process high-l
(very high for low temperatures) hydrogenically. Unlike 'DR', we do not
have to specify any energy details if the goal is a recombination rate
coefficient, then it is best to let the code choose them. Here, we have
artificially restricted the upper range via EMAX otherwise we may need a
larger radial dimension, set by MAXB1. Also, because the scattering energies
can be large for non-resonant processes, it can be necessary to specify
the maximum scattering energy MAXE in SMINIM also, where the radial array
is set-up. Here, it is being used to stop the mesh being set too fine!
Note the use of the PRINT='UNFORM' option so as to output unformatted
files olsu and oplsu, both for speed and accuracy, but not user friendly.
The final example in this section is that of inner-shell dielectronic
recombination. We now have to handle the situation of core-rearrangement
autoionization which leaves a Rydberg orbital in the N-electron target
configurations. Thus, we must specify it in the MXVORB orbital list
which defines the target configurations. Here, we recall that such an
orbital is flagged internally by having n=80 (its l-value is irrelevant).
So, consider:
Example 8.
----------
A.S. Inner-shell DR of Li-like C.
&SALGEB RUN='DR' CUP='LS' MXVORB=4 MXCONF=6 MXCCF=3 &END
1 0 2 0 2 1 80 1
2 1 0 0
2 0 1 0
1 2 0 0
1 1 1 0
1 0 2 0
2 0 0 1
2 2 0 0
2 1 1 0
2 0 2 0
&DRR NMIN=3 NMAX=10 LMIN=0 LMAX=5 &END
&SMINIM NZION=6 &END
&SRADCON MENG=-15 EMIN=0 EMAX=25 &END
Here, our 6th target configuration contains the Rydberg orbital.
There can be as many such configurations as we like, but they
*must* all be listed after all of the regular target configurations.
(Again, the blank line is irrelevant and is to guide the eye only.)
The regular subset of target configurations are treated as in the
outer-shell case: (N+1)-electron configurations are formed by
coupling on a Rydberg electron as well as angular momentum changing
continuum orbitals. The new subset which already contains a Rydberg
orbital just gives rise to (N+1)-electron configurations with fixed
angular momentum continuum orbitals, since this autoionization is
independent of the l-varying Rydberg orbital. Internally, the fixed
angular momentum continuum are flagged by n=99, adjustable by n=90-98.
--------------------------------------------------------------------------------
2d. Direct Electron-Impact Excitation
*************************************
The write-up of the UCL-DW code contains related background material - see
Eissner CPC114, 295-341 (1998) - as well as the paper Badnell CPC182, 1528-35
(2011). The AS implementation of the (LS) angular algebra is very similar to
that of the UCL-DW code but the cross section part is very different (much
more efficient.)
RUN='DE' Direct electron-impact Excitation, colloquially "DW" but DR, RR
etc are also DW, of course, hence the more precise 'DE'.
Collision strengths (between terms) can be calculated in LS-coupling and level-
resolved in Breit-Pauli intermediate-coupling. The coupling-dependent input (via
SALGEB) is described next, followed by the common input for scattered energies
(via SRADCON). In particular, collision strengths are calculated at the
same set of *final scattered* energies for ALL transitions, e.g. zero gives
all threshold collision strengths. Slater integrals etc. are interpolated
at the appropriate initial scattering energy.
Only RUN='DE' is "compulsory", a complete type-5 adf04 collision strength file
will be generated, without any additional user input, using "production run"
defaults: but *not* BP corrections to M1, or M_k>1 - set RAD='ALL' or 'M2' to
get them as well.
(The reason for this is that both get time consuming for complex atoms.)
The type-5 adf04 file can be converted to the more familiar type-3 adf04 upsilon
file using the utility program (standalone ADAS809):
http://www.apap-network.org/autos/ver/misc/adasexj.f
Note, it may be desirable, especially in the early days, to perform consistency
checks using the input variables detailed next.
Examples: LS & BP
Example 9.
----------
A.S. H-like DW (LS)
&SALGEB RUN='DE' CUP='LS'
MXVORB=3 MXCONF=3 NMETA=3 MINLT=0 MAXLT=11 &END
1 0 2 0 2 1
1 0 0
0 1 0
0 0 1
&SMINIM NZION=2 JPRINT=2 MAXE=16 &END
&SRADCON MENG=8 NDE=1 MENGI=0 &END
0. .2 .6 1. 3. 5. 9. 13.
3.
Compare above with running NDE=0 and MENGI=-1 and -2
Note, 2p is listed below 2s here and 2s-2p dipole top-up is formally infinite,
proportional to 1/dE=1/0, also EI=0=EF dipole integral is zero.
Example 10.
-----------
A.S. Be-like Fe DW (BP)
&SALGEB RUN='DE' CUP='IC' NMETAJ=2
MXVORB=2 MXCONF=3 KCOR1=1 KCOR2=1 &END
2 0 2 1
2 0
1 1
0 2
&SMINIM NZION=26 MAXE=500 &END
&SRADCON &END
Note the minimal user input, and the default output.
Excitations can be restricted by
NMETA/J= the number of ground plus metastable TERMS/LEVELS for which excitation
algebra/data is computed between themselves and to ALL excited states,
i.e., transitions between excited states are omitted.
The NMETA/J terms/levels are the energetically lowest ones.
LS *Default* (NMETA=1) the ground term only.
IC *Default* (NMETAJ=0) levels of the ground term.
These defaults are for complex atoms, where there may be hundreds of
terms/levels in the ground configuration.
While no input is required, the user will possibly want to set their own
final scattered energies (all energies are in unscaled Rydbergs):
MENG .eq. 0 (default) uses 0, DE/3, DE, 3*DE (& 8*DE if MAXLT/JT.gt.35/70)
where DE=max(TEAPOT, DELTAX) and TEAPOT is the estimated ionization
potential and DELTAX is the highest (spectroscopic) term energy.
.gt. 0 reads MENG final scattered energies following the NAMELIST.
.lt. 0 internally sets -MENG energies between a user specified range:
EMIN, EMAX the minimum & maximum final scattered energies.
In general, additional interpolation energies will be required as the final
scattered energies are likely too coarsely spaced. The code automatically
handles the fact that the largest initial scattering energy required is the
maximum final scattered energy plus the maximum excitation energy DELTAX, by
adding NIDX additional suitable energy points, unless the user explicitly
sets the interpolation energies themselves (NDE.gt.0 or MENGI.gt.0, see below).
NIDX .gt. 0 ensures there are at least NIDX energies (inc. DELTAX) beyond EMAX.
Default .eq. NLAG, the order of the Lagrange interpolation.
There are several ways to specify additional interpolation energies:
Systems with a small set of well defined excitation energies can be dealt with
formally by reading
NDE .gt. 0 excitation energies, to be read after the final scattered energies.
.eq. 0 default, none, unless MENG=0, then uses 2 internally generated ones,
plus zero, based-on DELTAX.
.lt. 0 uses -NDE between DEMIN and DEMAX, default .eq. zero and DELTAX.
Then, the code adds interpolation energies at all (initial scattering)
energies defined by adding all excitation energies to all final scattered
energies. Zero is automatically added/needed, so do not specify it explicitly.
This approach becomes increasingly time-consuming for "large" NDE & MENG,
so keep MENG as small as possible - we are talking non-resonant DW after all.
The user can also specify interpolation energies more directly via
MENGI .gt. 0 reads MENGI interpolation energies after the final scattered
energies.
.lt. 0 inserts -MENGI energies between each final scattered energy.
Running -1 followed by -2 enables one to gauge interpolation
errors.
.eq. 0 (default) none here.
Finally, it can be useful to set the maximum initial scattering energy, via
MAXE, in SMINIM so as to ensure a suitably fine radial mesh is generated to
support the continuum.
Also in SMINIM, setting JPRINT.gt.0 gives increasingly detailed output (=1-5)
Default JPRINT=-11 (corresponds to PRINT='FORM') while -33 corresponds to
'UNFORM', i.e. output (to UNIT6=olg) is highly suppressed.
--------------------------------------------------------------------------------
2e. External orbitals
*********************
The final optional NAMELIST input concerns orbital replacement, i.e. where
one wants to use radial wavefunction determined from some alternative
external source such Fischer's MCHF code or Hibbert's CIV3 code.
A subset of the MXVORB orbitals is flagged for replacement by setting
their n-values in the range 70-79. The NAMELIST SRADWIN is then read,
which specifies how the "external" orbitals are to be input.
KEY=- 9, default. Assumes that the external input file (radwin) is in
Opacity/Iron/RmaX/APAP Project format (approx. the old IMPACT format).
=-10, UNIT5 read of free-formatted STO/Clementi orbital input as per
R-matrix STG2, from UNIT5 input file.
A blank line is need to terminate the STO/Clementi orbital input.
An example (neutral Chromium):
Example 11.
-----------
A.S. Neutral Cr
&SALGEB RUN=' ' RAD='E1' CUP='LS' MXVORB=7 MXCONF=8
KCOR1=1 KCOR2=-5 NAST=2 &END
71 0 72 0 72 1 73 0 73 1 73 2 74 0 74 1 74 2 74 3 75 0 75 1
4 0 1 1 0 0 0
4 1 0 1 0 0 0
5 0 1 0 0 0 0
4 1 1 0 0 0 0
4 1 0 0 0 0 1
4 0 1 0 0 1 0
5 1 0 0 0 0 0
4 0 0 0 0 1 1
5 0 0
5 1 1
&SMINIM NZION=24 &END
&SRADWIN &END
NOTE the use of negative KCOR2 to read ALL nl definitions (as we must if we
want to replace the core orbitals as well as the valence) but valence
occupation numbers only for the configurations.
Note: All of the orbitals are tagged for replacement so SMINIM requires
little input. The version of Fischers code used produces OP format.
Although the use of 71 0 72 0 is suggestive of 1s and 2s replacement (and
helpful) it should be noted that the 1st orbital (71 0) will be replaced
by the first s-orbital in the file radwin. We could have written 72 0 71 0
and the same result would be obtained, if somewhat confusing - the 1s
orbital (assuming it was infront of the 2s on radwin) would be in 72 0.
Finally, we used NAST to restrict the number of terms to be generated from the
listed configurations for neutral Chromium, which would be large otherwise.
Another example illustrates using Clementi/STO orbitals from CIV3:
Example 12.
-----------
A.S. Be+ using STO input from Berrington et al JPB30, 4973 (1997)
&SALGEB MXVORB=10 MXCONF=12 &END
1 0 2 0 2 1 3 0 73 1 3 2 74 0 74 1 74 2 74 3
2 1 8*0
2 1*0 1 7*0
2 2*0 1 6*0
2 3*0 1 5*0
2 4*0 1 4*0
2 5*0 1 3*0
2 6*0 1 2*0
2 7*0 1 1*0
2 8*0 1
1 2 0 7*0
1 1 1 7*0
1 0 2 7*0
&SMINIM NZION=4 &END
&SRADWIN KEY=-10 &END
4 "1sbar"
1 2 3 4
0.971825 1.004046 1.737171 1.374292
4.5503412 -25.1391755 10.0594491 12.5146482
2 "1pbar"
2 3
2.021253 1.212317
7.9481978 -0.7926990
3 "2pbar"
2 3 4
1.32 1.32 1.32
8.1450302 -9.0962054 2.0607677
2 "1dbar"
3 4
1.4889106 0.8167585
1.1371840 -0.6610356
2 "1fbar"
4 5
1.894808 0.551422
1.0009988 -0.1575788
Here, the 1s,2s,2p,3s and 3d are (spectroscopic) internal orbitals.
The "4s", "3p", "4p", "4d", "4f" are (pseudo) external orbitals.
--------------------------------------------------------------------------------
2f. Miscellaneous Examples.
**************************
Here, I'll place some examples that might be of interest.
Example 13.
-----------
A.S. Generate all Be-like CFs nln'l' up to n=5. Use MXVORB<0 for standard order.
&SALGEB KCOR1=1 KCOR2=1 MXVORB=-14 MXCONF=1 ICFG=1 &END
14*0 !minimum occupation nos
14*2 !maximum occupation nos
2 13*0 2 !base config and no. of promotions
&SMINIM NZION=26 &END
This illustrates basic usage of promotional rules. See SALGEB input.
Example 14.
-----------
A.S. Generate a B-like Laguerre pseudo-state expansion to 10d
&SALGEB CUP='LS' KCOR1=1 KCOR2=1 MXVORB=2 NXTRA=10 LXTRA=2 MXCONF=2 ICFG=1 &END
2 0 2 1
0 0 !minimum occupation nos
2 2 !maximum occupation nos
2 1 1 !base config and no. of promotions
1 2 1 !base config and no. of promotions
&SMINIM NZION=6 NLAM=4 ORTHOG='LPS' RADOUT='YES' &END
1. 1. 1. -1. !1s,2s,2p spect. 3s upwards Laguerre.
For a small RMPS calculation.
Example 15.
-----------
A.S. Produce support files for an R-matrix stgicf calculation: OMGINF, adf04.
&SALGEB CUP='IC' MXVORB=3 MXCONF=3 RAD='ALL' KUTSO=0 &END !KUTSO for R-matrix
1 0 2 0 2 1
2 2 0
2 1 1
2 0 2
&SMINIM NZION=6 ESKPL=1. ESKPH=1.1 ECORR=1.3 &END !Flags correlation by energy
Correlation TERMS/LEVELS lie between ESKPL,ESKPH and above ECORR.
KUSTO=0 corresponds to R-matrix usage.
Example 16.
-----------
A.S. Kappa-averaged relativistic orbitals + finite nucleus, 1- & 2-body fs & nfs
&SALGEB CUP='ICR' RAD='E3' MXVORB=2 MXCONF=3 KCOR1=1 KCOR2=1
KUTSO=0 KUTSS=-999 KUTOO=1 &END
2 0 2 1
2 0
1 1
0 2
&SMINIM NZION=74 NLAM=3 IREL=2 INUKE=1 QED=1 &END
1.37380 1.14270 1.17110
IREL=2 uses approximate small component
Example 17.
-----------
A.S. Be-like C structure in self-consistent Kohn-Sham (KS) plasma potential
&SALGEB RAD='YES' MXCONF=3 MXVORB=3 &END
1 0 2 0 2 1
2 2 0
2 1 1
2 0 2
&SMINIM NZION=6 NLAM=3 PPOT='KS' NDEN=1 &END
1.0 1.23224 1.16141
1.e24 -1.e6 !NDEN electron density/temp pairs: N(cm/3) / T(>0 Ryd or <0 K)
Use PPOT='IS' for Ion-Sphere plasma potential (non-perturbative effective 1-body
only.)
Use PPOT='DH' for Debye-Huckel (includes 1- and 2-body potentials).
(Use PPOT='PDH' to treat 1-body as a perturbation, 2-body is always a
perturbation. This may be necessary for weak fields where the Stark effect is
smaller than the underlying atomic structure uncertainty. For strong fields,
the perturbative approach is slow to converge.)
Example 18.
-----------
A.S. CADW for all Be-like CFs 2ln'l' up to n=5. Use MXVORB<0 for standard order.
&SALGEB RUN='DE' CUP='CA' MXVORB=-14 MXCONF=1 ICFG=1 NMETA=99
KCOR1=1 KCOR2=1 &END
14*0 !minimum occupation nos
14*1 !maximum occupation nos
1 1 12*0 1 !base config and no. of promotions
&SMINIM NZION=26 MAXE=500 &END
&SRADCON &END
Example 19.
-----------
A.S. Use of Simplified ReLaXed orbital basis.
&SALGEB RUN='DR' CUP='IC' MXVORB=3 MXCONF=2 MXCCF=1 BASIS='SRLX' &END
1 0 2 0 2 1
1 1 !group number followed by number of configs
2 0 0
2 2 !if ICFG was specified in SALGEB then min and max occ. nos follow
1 1 0
1 0 1
3 2
2 1 0
2 0 1
&DRR NMIN=3 NMAX=3 NMESH=0 LMIN=0 LMAX=0 &END
&SMINIM NZION=6 PRINT='FORM' NLAM=3 &END
1 5
1.110 1.120 1.121 1.130 1.131
2 5
1.210 1.220 1.221 1.230 1.231
3 3
1.310 1.320 1.321
&SRADCON EMIN=0 EMAX=25 &END
MXCONF and MXCCF now specify the number of configuration groups, N and N+1
electron, and NLAM specifies the number of groups of scaling parameters.
The scaling parameters are illustrative only (not optimized).
Note that any Rydberg lamda follows the last global (MXVORB) bound one.
And any continuum one follows the Rydberg, or bound if RUN=' '.
If we wanted to use STO model potentials (NZION=-6) then similarly to NLAM,
we add MCFMX=3 (for the 3 groups) and follow the lambdas with the MCFMX group
nos and number of configuration numbers to be read which are to be used for
the occuppation nos for each orbital in each group viz.
1 5
1 0 0 1 4
2 4
2 2 3 3
3 3
19 19 20
Note that we need a preliminary run (e.g. with CUP='CA' and NZION=0 for speed)
so as to determine the configuration numbers from the set expanded by AS - see
the top of the olg file:
20 9
1 0 2 0 2 1 80 2 90 0 90 1 90 2 90 3 90 4
1::
1: 2 0 0 1 0 0 0 0 0
2::
2: 1 1 0 1 0 0 0 0 0
3: 1 0 1 1 0 0 0 0 0
...
...
etc.
It is not necessary to specify all the continumm orbitals, indeed, if a Rydberg
is present in the group then it is not necessary to specify any continuum
(the Rydberg config. will be used.)
If a group dependent closed-shell is present (flagged by KCOR1=-1 KCOR2=1, say)
then the SMINIM input is unchanged. (The SALGEB configs always start at 2s.)
But, if a common closed-shell is present (e.g. KCOR1=1 KCOR2=1, then its SMINIM
properties are specified by group zero and group 1,2,3 etc are the valence
orbital values only. (The SALGEB configs are unchanged from KCOR1=-1.)
In the fully-relaxed case BASIS='RLX' the SALGEB configuration input is
unchanged from the NON-relaxed case. And the SMINIM input for NLAM is the same
as for BASIS='SRLX'. Only a common closed shell is allowed. In the STO case,
only the MCFMX=1 core group 0 is allowed since the valence are trivially known,
there being a set of orbitals for each config. The STO core default is config 1.
Example 20.
-----------
A.S. Inner-shell DR of Li-like C.
&SALGEB RUN='DR' CUP='CA' MXVORB=4 MXCONF=6 MXCCF=3 &END
1 0 2 0 2 1 80 1
2 1 0 0
2 0 1 0
1 2 0 0
1 1 1 0
1 0 2 0
2 0 0 1
2 2 0 0
2 1 1 0
2 0 2 0
&DRR NMIN=3 NMAX=10 LMIN=0 LMAX=5 &END
&SMINIM NZION=6 &END
&SRADCON MENG=-15 EMIN=0 EMAX=25 &END
Example 21.
-----------
A.S. H-like DR with l-mixing. Use ICFG to generate the N+1, so MXCCF=0.
&SALGEB RUN='DR' CUP='IC' MXCONF=4 MXCCF=0 MXVORB=16 ICFG=2 &END
1 0 2 0 2 1 80 0 80 1 80 2 80 3 80 4 80 5 90 0 90 1 90 2 90 3 90 4 90 5 90 6
1 0 0 0 12*0 !min occ.
1 0 0 1 12*1 !max occ.
1 0 0 1 12*0 1 !base occ + promo: 1snl + 1skl
0 1 0 0 12*0 !min occ.
0 1 0 1 12*1 !max occ.
0 1 0 1 12*0 1 !base occ + promo: 2snl + 2skl
0 0 1 0 12*0 !min occ.
0 0 1 1 12*1 !max occ.
0 0 1 1 12*0 1 !base occ + promo: 2pnl + 2pkl
1 0 0 13*0 !min occ.
2 1 1 13*0 !max occ.
2 15*0 1 !base occ + promo: 1s^2 + 1s2s + 1s2p
&DRR NMIN=6 NMAX=25 &END
&SMINIM NZION=26 &END
&SRADCON MENG=-15 EMIN=0 EMAX=500 &END
Get n=5,4,3 by removing 80 5 & 90 6, 80 4 & 90 5, 80 3 & 90 4, respectively.
Get n=2 as usual - see e.g. Example 4.
Must specify Ryd (n=80) and cont (n=90) explicitly and N+1 configs since auto-
generation can only add a single dummy Rydberg, and we set both its N and L.
N is still a dummy but those L listed are the actual ones used, as are the cont.
MXCCF=0 is the default. But listed just to emphasise that we can't read the
4th group with it since MXCONF defines the N+1, and MXCCF would expect to be N+2
********************************************************************************
--------------------------------------------------------------------------------
3. POST-PROCESSING
******************
The AUTOSTRUCTURE code produces large amounts of LS and IC data that is
written to the files 'ols(u)' and 'oic(u)', and 'opls(u)' and 'opic(u)' ***
for photoionization. In general, this cannot be processed by hand.
The transition probabilities are normally combined in many different
ways depending on the resonant process that you wish to study. Similarly,
photoionization cross sections can be reduced to a more manageable form,
e.g. totals. Historically, there was a single general post-processor MDRCS
(current incarnation the mdrcs13.f code) which covered any and all applications.
More specialized and structured codes evolved from this viz. the ADAS post-
processors for RE, DR, RR, PE & PI. (No post-processing as such is required for
DE as AS directly delivers a type-5 adf04 file.) They deal with one specific
process and have evolved themselves so that they are often somewhat more
accurate than the general one as such development has not been ported back to
the historic general code. Some obscure requirements can still only be dealt
with by the general code.
***The actual files read are o1(u) and op1(u), without any coupling extension.
Multiple files can be reed: o1 o2 o3... and op1 op2 op3...
3a. ADASRE POST-PROCESSOR
*************************
The program 'adasre.f' will deliver a type-3 adf04 upsilon file for resonant
electron-impact excitation (from RUN='RE') so as to complement the non-resonant
RUN='DE' direct contribution.
3b. ADASDR POST-PROCESSOR
*************************
The program 'adasdr.f' reads standard AUTOSTRUCTURE output files and processes
them specifically to form (final-state resolved) ADAS ADF09 files for the
modelling of dielectronic recombination. See the ADAS web pages
(http://www.adas.ac.uk) for information about ADAS, its capabilities and
detailed documentation, including precise specification of the ADF09 format.
The series 7 codes are ADAS implementations of AUTOSTRUCTURE (701) and
adasdr (702), these are basically just the standalone codes with an IDL wrapper
for people familiar with working in the ADAS IDL environment.
Formatted data from AUTOSTRUCTURE is expected in file 'o1' and unformatted
data in file 'o1u'. The file 'o1' is checked first. In addition to the ADF09
output, to file 'adf09', the (UNIT6) output to 'adasout' contains a terse
summary of DR cross sections as a function of Rydberg nl, to be studied for
convergence, and an estimate of the total rate coefficient from each initial
metastable for the core excitation being processed.
The UNIT5 data is free-formatted and namelisted, as follows:
The first four characters of line 1 MUST be /LS/ or /IC/ so as to denote the
type of data being processed. This generates 1998 style adf09 files
(to recover 1993 style (LS) use / /). The rest of line 1 is for comment.
Namelist ONE
------------
COREX='n-m' selects the core transition n->m to be processed, where n and m
are the initial and final principal quantum numbers. The l-values
need not and must not be specified i.e. 'n-m' is 3 characters.
The default is ' ', no restriction on core excitations. Thus,
COREX should be specified. ADAS expects separate ADF09 files for
each core excitation.
NTAR1=Number of initial (metastable) target states.
NTAR2=Number of final resolved parent states.
The values of (2S+1) L p (case /LS/) or 2J p 2S+1 L (case /IC/, where p, S and L
are for labelling purposes only in adf09 - p is the parity) follow free-
formatted, after Namelist TWO, for the NTAR2 parent states. (The files TERMS
and LEVELS produced following a suitable target run with AUTOSTRUCTURE should
provide this data.) This input data is compulsory.
Namelist TWO
------------
NECOR=0 (default) does nothing.
>0, read NECOR experimental energies (in Rydbergs) relative to the ground.
They follow the statistical weight & calculated energy info.
Example 1. Li-like target, term-resolved.
/LS/ Li-like target, 2->2 core excitations.
&ONE NTAR1=1 NTAR2=2 COREX='2-2' &END
&TWO &END
2 0 0 1 1 0.000000
2 1 1 2 1 0.593206
0 0 0 0 0 -69.424937
The input after &TWO is taken directly from the TERMS file.
The calculated (C3+) energies listed here will be checked internally
against those in the rate file.
This input file can be used to process an ols file produced by Sec.2c Example 6.
Example 2. Li-like target, level-resolved.
/IC/ Li-like target, 2s->2p core excitations.
&ONE NTAR1=1 NTAR2=3 COREX='2-2' &END
&TWO NECOR=3 &END
1 0 2 0 1 1 0.00000000
1 1 -2 1 2 2 0.59410770
3 1 -2 1 2 1 0.59511353
0 0 0 0 0 0 -69.45108309
0.0 0.587621 0.588603 These are the observed energies for C3+.
This text is not read.
This input file can be used to process an oic file produced by Sec.2c Example 6.
3c. ADASRR POST-PROCESSOR
*************************
The program 'adasrr.f' reads standard AUTOSTRUCTURE output files and processes
them specifically to form (final-state resolved) ADAS ADF48 files for the
modelling of radiative recombination. It is similar in spirit to ADASDR and
its minimum input is just NTAR1 and NTAR2 (and stat. weight info) as described
for ADASDR. (There is no COREX or NECOR now.)
3d. ADASPE/PI POST-PROCESSORS
*****************************
The programs 'adaspe.f' and 'adaspi.f' read standard AUTOSTRUCTURE output files
and process them specifically to form (final-state resolved) ADAS ADF38 and
ADF39 files for the modelling of photoexcitation-autoionization and (direct)
photoionization. These ADFXX files are also used by Mike Seaton's OP codes.
They can also produce R-matrix style X-files: XPEPAR, XPETOT, XDPIPAR, XDIPTOT
and the resonant "PE" files can be added to their corresponding direct "DPI"
files using the 'xpeppi.f' code.
The NAMELISTed input is similar to that for ADASDR, but simpler.
ADASPE: Reads the same 'on' or 'onu' AUTOSTRUCTURE files (n=1,2,3,4 etc) as in
ADASDR.
ADASPI: In addition, reads photoionization files 'opn' or 'opnu'.
The 'on' files must match the 'opn' files obtained from the
same AUTOSTRUCTURE run.
The first four characters of line 1 MUST be /LS/ or /IC/ so as to denote the
type of data being processed. The rest of line 1 is for comment.
We refer to the initial state as the one that the photon impacts on and
final state that of the residual ion that the ejected electron "sees".
Namelist ONE
------------
NTAR=Number of (final) electron "target" states for which symmetry info is read.
Unlike ADASDR/RR, NTAR is for labelling info only in the adf38/39 files.
The values of (2S+1) L p (case /LS/) or 2J p 2S+1 L (case /IC/, where p, S and L
are for labelling purposes only in adf38/39 - p is the parity) follow free-
formatted, after Namelist TWO, for the NTAR final "target" states. (The files
TERMS and LEVELS produced following a suitable target run with AUTOSTRUCTURE
can provide this data.)
The above is the standard (minimal) input for OP work, i.e. all possible data
produced on adf38/39. It can be restricted though:
NTARP, NTART restrict the number of electron targets resolved for partial data,
and which go into any total sum. They are independent of each other,
and of NTAR. So, the amount of partial data resolved can be restricted
without affecting any totals.
IRSLMX is the max no. of initial photon targets, default all.
(Strictly speaking, it is the adf38/39 IRSL index label, which may not
be energy ordered if multiple opn files are processed...)
ADASPE only options:
JRSLMX is as IRSLMX but for upper photon states.
RAD='YES' includes radiation damping. This includes damping to autoionizing
states, which is not included by standard R-matrix. Default.
= 'NO' omits radiation damping.
PABS='YES' then photoabsorption cross sections are written.
= 'NO' then "photoionization" is written, default.
Namelist TWO
------------
None normally, for adf38/39 production.
An alternative scheme involves producing R-matrix style X-files.
This is controlled by the EWDITH and related parameters (see ONE).
EWIDTH .gt.0 then PI cross sections and (energy-averaged) PE cross sections are
convoluted with a Gaussian of FWHM of EWIDTH Rydbergs and written
to the partial XDPIPAR, XPEPAR and total XDIPTOT, XPETOT files.
EMIN, EMAX are the range of photon energies for which cross sections are
convoluted.
NBIN is the number of energy bins, between EMIN and EMAX, for energy-averaged
PE cross sections (ADASPE only).
The IRSLMX and NTAR defaults are different here viz. IRSLMX=1, and NTAR *does*
restrict the X-file writes.
Finally, the program 'xpeppi.f' can be used to add the resonance and direct
files together.
3e. General POST-PROCESSOR
**************************
The post-processor 'mdrcs13.f' can be used to study many resonant processes,
maybe combined with direct backgrounds. *** If you just want to produce
ADF04/09/48/38/39 ADAS-style files then use instead the programs
adasre/dr/rr/pe/pi detailed previously.
The UNIT5 data is all free-formatted and namelisted. The basic most
commonly used variables are detailed below. There are many other
options, some quite esoteric, which are available for manipulating
the raw AUTOSTRUCTURE data. Information on these can be found in the
comment cards towards the beginning of the code under the headings
NAMELIST-ONE, NAMELIST-TWO and NAMELIST-THREE.
Formatted data from AUTOSTRUCTURE is expected in file 'o1' and unformatted
data in file 'o1u'. The file 'o1' is checked first.
Non-resonant backgrounds can be added by simply making a suitable file
available as the file 'ombg'. "Standard" R-matrix 'omega' and 'omegdr'
files are acceptable.
Namelist ONE
------------
RUN='DR' Process for photon emission (dielectronic recombination) default.
='RE' Process for electron emission (resonant excitation).
NTAR1=Number of initial (populated) target states.
NTAR2=Number of final resolved states for RE (not used for DR).
The values of (2S+1) L or 0 2J+1 follow free-formatted after Namelist TWO
for the NTAR1 initial states. This is the minimal target info required.
Suitable data is produced in the TERMS/LEVELS files by structure runs.
They contain more info e.g. energy levels, which can be used by the ADASXX
post-processors.
NCUT=Rydberg principal quantum number cut-off of AUTOSTRUCTURE data (default
all).
LCUT=Rydberg angular momentum cut-off of AUTOSTRUCTURE data (default all).
UNITS=1.0 Rydberg energy units (default).
=13.606 Electron-volt energy units.
IPRINT=0,-1,-2,-3 Print-level, increasing values give a more detailed printout.
=-1 is the default and the best first choice.
NC<=0 (default) binned cross sections are written to the file 'ocs'.
=1 Processing very large rate files can be time consuming. By setting
NC=1 the binned cross sections can be read-back from 'ocs' and then
convoluted. Thus one can vary the convolution without having to
re-process the raw data each time.
Namelist TWO
------------
EMIN=Minimum continuum energy (in UNITS) for which rates are both processed
and plotted.
EMAX=Maximum, ditto.
NBIN=Number of bin energies (number of bins=NBIN-1). The bin width,
(EMAX-EMIN)/(NBIN-1) should be smaller than the convolution width
and larger than the natural width of the resonances.
EWIDTH>0 Convolute the (bin) energy-averaged cross sections with a Gaussian
of FWHM EWIDTH UNITS.
=-0.5 (actually any non-integer negative number) convolute with a
Maxwellian distribution.
=0.0 Convolute with a cooler distribution, the characteristic
temperatures are given by:
TPAR and TPER in UNITS.
NR1>0 is the lowest final-state principal quantum number for a radiating
Rydberg electron that was NOT included in the AUTOSTRUCTURE run.
For example, dn=0 DR in highly-charged ions may allow the rydberg
electron to stabilize to quite a high n-value that would be impractical
and time consuming to include in an AUTOSTRUCTURE run. These rates
are generated hydrogenically within the post-processor (very fast).
Default, no rydberg electron radiation added.
NECOR=0 (default) does nothing.
>0 read NECOR calculated then experimental energies (in UNITS) relative
to the ground. They follow the statistical weight information.
Namelist THREE
--------------
None normally, historic graphing input.
********************************************************************************
--------------------------------------------------------------------------------
4. NAMELIST Inputs
******************
Here is a list of the most frequently, and some of the less frequently, used
inputs available via the NAMELISTs. SALGEB and SMINIM are compulsory.
4a. SALGEB
----------
RUN=' ', default. Allows calculation of energies (LS or IC), radiative
rates (if RAD set) and autoionization rates (if continuum
present - see optional input below).
='PI', will calculate (non-resonant) photoionization cross sections,
if continuum present. By default, it will not calculate ordinary
radiative rates or autoionization rates then. They can be switched-on
if required (at the same time) using RAD and/or AUGER (see below).
='DR','RR','PE','RE'. All expect one or more Rydberg orbitals
to be defined (see below) and will read the optional namelist DRR
to define the nl values of the Rydberg series to be run over.
'DR' calculates energies, radiative and autoionization rates.
'RR' calculates non-resonant "radiative recombination" (in the form of PI).
Like 'PI', radiative rates or autoionization rates are not calculated
then, but can be switched-on if required.
'PE' only differs from 'DR' in its use of default atomic structure - both
default to the initial state, which is the final state of the other.
In these cases, if no radiation is specified, E1 will be switched on.
'RE' differs from option 'DR' only via no radiation being a valid option.
CUP='CA' for non-relativistic configuration average.
='LS' for non-relativistic LS-coupling, *default*.
='LSM' or 'MVD' for LS-coupling including mass-velocity and Darwin operators.
='IC' for intermediate coupling (gives non-relativistic LS results as well).
='ICM' for intermediate coupling (with LS results as per 'LSM'/'MVD').
='XXR' where XX=CA/LS/IC for use of kappa-averaged relativistic wavefunctions
i.e. mass-velocity and Darwin operators are included in the solution
of the radial equations. (So not really an algebra flag.)
RAD=' ' or 'NO' for no radiative data, default (unless RUN='DR' etc).
='E1' or 'YES' for electric dipole radiation.
='E2' or 'M1' for electric quadrupole and magnetic dipole, plus above.
='E3' or 'M2' for electric octupole and magnetic quadrupole, plus above.
='ALL'for all possible radiative data currently available,
inc. M1+BP corrections.
='PI' or 'RR' switches-off the calculation of radiative rates but still
allows the calculation of photoionization cross sections.
This is now the default when RUN='PI' or 'RR'.
The maximum E_k and M_k k-pole radiation can be set separately and explicitly
via KPOLE and KPOLM (default as determined via RAD.)
AUGER=' ' or 'YES' calculates autoionization (AKA Auger) rates when a continuum
is present in the structure.
This is the default, unless RUN='PI' or 'RR'
='NO' does not calculate any autoionization rates, even if possible.
This is now the default when RUN='PI' or 'RR'.
BORN='INF' evaluates infinite energy limit Born collision strengths.
='YES' evaluates finite energy Born collision strengths (Type-1 adf04).
='NO' does not, default (unless RAD='ALL', then defaults to 'INF'.)
It is not possible to switch-off E_k radiation if BORN='INF' or 'YES'.
KORB1.AND.KORB2 .OR. KCOR1.AND.KCOR2 denote closed shells (use one or other)
e.g. KCOR1=1 KCOR2=3 denotes a Ne-like core (assuming standard order).
This also defines any core model potential generated for R-matrix, the
effective charge is written in place of the duplicate radial mesh points.
KUTSS controls valence-valence two-body fine-structure interactions.
=-1 None, default.
=-MAXCF, where MAXCF is (>=) the total number of configuration, All.
|KUTSS| .gt. 1 includes the interactions for the first |KUTSS|
configurations, KUTSS positive neglects the interaction between
distinct configurations.
KUTSO controls the evaluation of the generalized spin-orbit parameter.
= 0 All.
< 0 includes interactions between the first -KUTSO configurations
and within a configuration for the remainder, default=-1.
> 0 includes interactions within a configuration for the first
KUTSO configurations and neglects all for the remainder.
KUTOO controls the evaluation of the two-body non-fine-structure
interactions viz. contact spin-spin, two-body Darwin and
orbit-orbit (NOT available for non-relativistic LS).
= 0 or -1 neglected, default.
else all included (excepting 88(O-O),99(CSSD) & 98 reserved).
BASIS =' ' uses a unique orbital basis. Each configuration uses the
same orbitals. Default.
='RLX' uses a ReLaXed orbital basis. Each configuration uses its
own set of orbitals and overlaps are neglected.
But a unique set of core orbitals (KCOR1, KCOR2) is used.
This would normally be paired with STO potentials (NZION<0) where
the occupation numbers are trivially known now.
='SRLX' uses a Simplified ReLaXed orbital basis. Each user-defined
group of configurations uses its own set of orbitals.
If KCOR1.lt.0 then the core orbitals are different for each group.
See Example 18 for detailed inputs.
NAST/J, number of SLp/Jp term/level symmetries (listed following if .gt. 0
as 2S+1 L p/ 2J p) generated from the configuration list.
LS can be used with care in IC.
If .eq. 0 all possible symmetries are generated, default.
KCUT = 0 all configurations are treated as spectroscopic, default.
|KCUT|> 0 configuration numbers greater than |KCUT| are treated as "correlation"
and terms are only generated from them if they also exist in the
spectroscopic list. Correlation terms are ignored when forming
the energy functional during optimization and no transition
probabilities (autoionization or radiative) are calculated for them.
> 0 also neglects mixing between correlation configurations.
< 0 does not and is the historic KCUT.ne.0.
MSTART controls the restart facility that is useful for large isoelectronic
runs where it is desirable to calculate the angular algebra once only.
= 0 does nothing, default.
= 1 writes the angular algebra to file RESTART.
= 5 reads the angular from file RESTART.
(= 2,3,4 continue an angular algebra calculation that did not complete.)
MXVORB is the number of distinct valence orbitals required to describe the
configurations.
> 0 their nl definitions are read next.
< 0 standard order is assumed for -MXVORB orbitals.
No default, 0 not allowed.
MXCONF is the number of (base) configurations. Occupation nos are specified
for the |MXVORB| orbitals, after any nl definition.
No default, must be >0.
Optionally, promotion rules can be applied to base configurations to easily
obtain a large configuration interaction basis (CI):
ICFG = 0 (default) just applies above MXVORB, MXCONF.
= 1 Reads RMX STG2 style global (MNAL, MXAL) min and max occupations nos,
before config occupation nos, for |MXVORB| orbitals, and NXCITE
promotions at the end of the config line.
= 2 Reads MNAL,MXAL before each base config.
=-1 Read (possibly modified) CONFIG.DAT produced by ICFG>0 run.
(ICFG .ne. 0 redefines MXCONF internally!)
NXTRA, LXTRA, IFILL (for ICFG.ne.0) extends the nl definition to n=NXTRA,l=LXTRA
in standard order AND assumes MNAL(I,M)=0, MXAL(I,M)=IFILL, for
orbitals I > |MXVORB|, and base config. M occupation 0; i.e. only READ
such info for I <= |MXVORB| now. Then, MXVORB is redefined internally!
The above approach can be extended to describe a collision problem just by
specifying target configs and a RUN switch (and, maybe, some N+1 bound
configs).
If RUN.ne.' ' and no continuum orbitals are specified on the (optional) orbital
redefinition line then it is assumed that the MXCONF N-electron target configs
have been specified (as above) and N+1 electron target+continuum configs are
internally generated by adding LCON continuum orbitals to each target config.
Depending on RUN, a Rydberg orbital is also added. Any KCUT input is relative
to the MXCONF N-electron configs, it is adjusted internally to match the
resultant N+1 electron target+continuum configs (which are ordered for KCUT).
If explicit bound orbital N+1 electron configs are needed (e.g. DR) then
MXCCF > 0 reads bound N+1 configs in same fashion as N-electron configs, and
after them.
< 0 determines all possible based on adding a base orbital to the first
-MXCCF N-electron configs.
= 0 (default) no explicit bound N+1 electron configs.
Note: < 0 requires (N-electron) ICFG .ne. 0 (i.e. N+1 are auto-generated only if
N are auto-generated). (N.B. zero promotions can be flagged.)
Note: N+1 ICFG is determined from ICFG/10 (N-electron ICFG is actually
MOD(ICFG,10).) Ditto IFILL.
KCUTCC is the equivalent of KCUT, but for the MXCCF N+1 configs and is specified
relative to MXCCF, i.e. it is independent of the MXCONF N-electron configs.
Note: configs with both a Rydberg and continuum (which result from a core
re-arrangement autoionization) can also be handled, and KCUTI - see Example 8.
Very Large-scale AS calculations may require the following variables be set:
KUTDSK > 0 stores vector coupling coefficients on SCRATCH disk for configuration
nos CF.gt.KUTDSK. There can be Tera-bytes of them.
<=0 all on disk and only a small I/O buffer is allocated.
Default: all stored in memory.
KUTLS < 0 restricts configuration mixing to *within* each (nl) configuration.
(Hamiltonian is repartioned to reflect this for speed.)
> 0 allows configuration mixing *between* the first KUTLS configurations
while restricting it to *within* again for the rest.
(The Hamiltonian is NOT repartioned, so no speed-up, but this
eliminates unphysical n-mixing between high Rydberg configurations.)
Default: no restriction on LS-mixing!
Supplementary data:
A number of the SALGEB variables flag the reading of data following the namelist
The read order is indicated by the namelist variable that initiates the read
rather than the local variable in which the data is stored, which is of no
interest to the user.
(The bracketed variables listed below have not been discussed above,
only the most common.)
(MCFSS - flag CFs for 2-fs additional to KUTSS)
MXVORB
MXCONF
MXCCF
(NASTS - restrict term symmetries of subshell nl^q)
(NASTP - restrict parent term symmetries of a configuration)
(NASTPJ - restrict parent level symmetries of a "configuration", RUN='DE' only)
NAST
NASTJ
Additional SALGEB Inputs for Direct Electron-Impact Excitation.
***************************************************************
The collision algebra ranges over L/2J etc. given by
MINLT, MAXLT = min and max total L (both parities) for
MINST, MAXST = min and max total 2S+1
MINJT, MAXJT = min and max 2J (both parities).
It is not necessary to set MIN/MAXST (default, all).
It is not necessary, but possibly desirable, to set MIN/MAXLT/JT
(default 0-30/60).
If MIN/MAXJT is set then it is not necessary, or desirable, to set MIN/MAXLT.
(If you accidentally restrict SLp so that a symmetry required by your
requested Jp is missing then the code will flag this and, currently, aborts.
If you set MIN/MAXJT while CUP='LS' then they are ignored.)
Exchange is neglected for L (there is no separate J-value) greater than
(you should not need to change it)
MAXLX= max total L for which exchange is included.
Default is twice the max exchange multipole included, where
MXLAMX= max exchange multipole.
Default is twice the max target orbital ang. mom. plus 3.
Negative will neglect exchange completely.
Smaller absolute values than default will restrict direct as well.
Thereafter, the problem is solved for a single target spin-system,
as per NX R-matrix, and the total spin is flagged in the same fashion.
This works for both LS and BP operation.
(In some cases MAXLX may be slightly larger as there is also
the requirement that the full channel expansion be "open".)
Top-up is automatically included at
LRGLAM=MAXLT/JT (but can be reduced/switched-off by the user for testing.)
In addition, collisional two-body non-fine-structure is controlled by
KUTOOX= 1 includes orbit-orbit etc. in the same fashion as the target KUTOO.
=-1 off (default).
KUTOOX is independent of KUTOO, but some off/on combinations are more
meaningful than others.
In addition, collisional two-body fine-structure (2fs) is controlled by
KUTSSX=-1 off (default)
=-999 all possible
= 1 first target config only.
= etc. all values have the same interpretation as the target KUTSS.
KUTSSX is independent of KUTSS, but some off/on combinations are more
meaningful than others.
Since 2fs is likely only to be important for weak transitions, and it
is time consuming, generating it over the full J-range is not desirable
and so
MAXJFS=the max 2J for which two-body fine-structure is included.
*** It also requires KUTSSX to be switched "on" explicitly by the user. ***
(The min value is just MINJT.)
It is not necessary, but possibly desirable, to set MAXJFS.
If KUTSSX is "on" then, if not set, MAXJFS defaults to the max allowed by MAXLX.
NMETA/J= the number of ground plus metastable TERMS/LEVELS for which excitation
algebra/data is computed between themselves and to ALL excited states,
i.e., transitions between excited states are omitted.
The NMETA/J terms/levels are the energetically lowest ones.
LS *Default* (NMETA=1) the ground term only.
IC *Default* (NMETAJ=0) levels of the ground term.
These defaults are for complex atoms, where there may be hundreds of
terms/levels in the ground configuration.
If 2fs are present then the default (NMETAJ.ge.0) is to neglect interactions
between excited levels that at most spin-orbit mix with the metastable levels.
User input NMETAJ.lt.0 includes all allowed by angular momentum selection,
and resets NMETAJ=-NMETAJ.
TARGET='OLD' reads previously computed (by a fast energy-only structure run)
TERMS/LEVELS files so as to determine the metastable symmetries.
='NEW' default. Writes TERMS/LEVELS files (only if FORMATTED output,
default.)
Finally, in addition to target symmetries being restrictable by the usual NAST/J
and KCUT parameters, the (N+1)-electron SLp/Jp symmetries can be restricted by
INAST/J .gt. 0, read INAST/J symmetries of the form 2S+1 L p / 2J p (p=0,1)
after the config. spec. and any NAST/J input.
By default, top-up is *OFF* (LRGLAM is set .lt.0) now.
--------------------------------------------------------------------------------
4b. DRR
-------
If RUN='DR','RR','PE','RE' then the (compulsory) DRR NAMELIST is read to specify
Rydberg orbital info.
NMIN, NMAX: Loop the valence orbital over n=NMIN to NMAX incrementing n by 1.
NMESH .gt. 0, then NMESH additional n-values are read following the namelist.
AS inserts an additional n-value between each input value to aid
interpolation and numerical integration over n in user-supplied
post-processing routines. (The first value read must be NMAX+1.)
.eq. 0, none additional.
.lt. 0, default, an internal n-mesh is used. ***RECOMMENDED***
(Do not specify NMESH .lt. 0 explicitly as this can alter the internal
n-mesh.)
NRAD =1000, default. In DR runs the radiation from high-n is negligible
and the effect of the Rydberg orbital on the core is small.
So, for n.gt.NRAD no new radiative rates are calculated.
The default value is to always to compute radiative data.
LMIN, LMAX: Loop the valence orbital over l=LMIN to LMAX incrementing l by 1.
No defaults, but LMIN=0 and LMAX=7 - 12 are normal production values.
LCON is the number of l-values for the continuum orbitals.
Let lc denoted the continuum angular momenta and lv the
Rydberg angular momentum. Then the internal assignment is
lc=lv-(LCON-1)/2, lv-(LCON-1)/2 +1, ...... , lv+LCON/2.
Generally, LCON should be set to 2*LAMAX+1, where LAMAX is the
largest target multipole transition required. Thus, LCON=3 for dipole,
and =5 for quadrupole core transitions as well. (This is *not* the
full range allowed-for by angular momentum coupling rules, but it is
usually more than sufficient.)
Default: is 2* max_target orbital l, plus 1.
--------------------------------------------------------------------------------
4c. SMINIM
----------
NZION = Nuclear charge (no default).
> 0 radial functions are calculated in an nl-dependent TFDA potential.
The orbitals are Schmidt orthogonalized, by default, unless kappa-
averaged orbitals are in use then the default is NOT to.
< 0 radial functions are calculated in an nl-dependent Hartree potential
evaluated with Slater-Type-Orbitals.
The orbitals are NOT Schmidt orthogonalized, by default.
INCLUD = 0 no variational procedure, default.
> 0 include lowest INCLUD terms (LS), weighted over fine-structure (IC),
in energy-sum to be minimized.
< 0 include -INCLUD terms (weighted over f.s.) in energy sum, pairs of
T-index labels and weighting factors follow next (before lambdas,
see below).
Note: the T-index is required, not the I-index. This is output
in olg on the term (f.s. weighted) energy list from a trial run.
See Note 2 on ISHFTLS/IC (below) regarding minimizing the difference
with observed energies.
IWGHT flags how the energy functional weighted-mean is to be formed.
= 1 weights the INCLUD>0 terms equally (default, arithmetic mean).
= 2 weights them statistically (historic SS weighted mean).
=-1,-2 as above but forms arithmetic mean of the configuration weighted-means.
Thus, the functional is not dominated by configs with a large no. of terms.
NLAM is the number of (lambda) scaling parameters. Both TFDA and STO
Hartree potentials contain a radial scaling parameter.
= 0 all lambda's equal unity.
If NLAM is less than the number of orbitals then the last
scaling parameter read will be used for the remaining orbitals.
NVAR is the number of variational parameters.
Note 1:
If BASIS='RLX' or 'SRLX' in SALGEB, then NLAM refers to the number of
sets of parameters to be read, which are preceded by the configuration or
group number and the number of parameters in the set. Values for (common
KCOR1.gt.0) closed-shell orbitals are denoted by a configuration of zero.
Thus, only valence values are specified for non-core NLAM.
If a non-common core is used (KCOR1.lt.0) then all lambdas must be
specified, as in the non-relaxed case. A group value of zero is illegal.
The scaling parameter for a continuum orbital (see below) follows that
of the last (global occupied) bound orbital.
Note 2:
The scaling/variational parameters are normally positive numbers
around 1. This gives a "physical" orbital. Pseudo-orbitals are
generated with negative lambdas. The default is a screened
hydrogenic potential of charge |lambda*NZION|. However, if.....
ORTHOG='YES' impose Schmidt orthogonalization, overriding NZION default.
'NO' do not impose Schmidt orthogonalization, overriding NZION default.
'LPS' then orthogonal Laguerre pseudo-states are generated for that nl.
The -lambda is then the scaling parameter associated with the Laguerre
orbital, with the Z dependence factored out so that lambda=-1 is usual.
(Negative lambda without 'LPS' uses screened hydrogenic z=|NZION*lambda|)
MCFMX: Case of STO Hartree/X potentials. MCFMX configuration numbers are read,
usually one for every orbital. The Hartree potential, for each orbital,
uses the occupation numbers from the specified configuration. If the
number of orbitals is .gt. MCFMX the last configuration is used for the
remaining orbitals. The orbital must exist in the flagged configuration.
If BASIS='RLX' then only the core is defined as the configuration is set.
If BASIS='SRLX' then all groups of orbitals are set as NLAM in Note 1.
MEXPOT <= 0 the STO potential is Hartree. Default is MEXPOT=0.
= 1 a local exchange term is added to the Hartree potential.
See (below) its use by PPOT for self-consistent configuration average.
PRINT='FORM' (default) usual detailed formatted output for a structure
run. Energy/Rate files for DR/RE run are formatted.
='UNFORM' limited writes to UNIT6 and Energy/Rate files for DR/RE
are unformatted.
RADOUT='YES' produces a radial file (radout) suitable for LS/BP R-matrix stg1r.
='NO' doesn't (default).
MAXE is the maximum scattering energy in Rydbergs. Useful for non-resonant
processes to ensure an optimal radial mesh is set-up, not too fine (slow)
and not too coarse (inaccurate, or later failure).
ISHFTLS (ISHFTIC) = 0, no shifts (default).
= 1 Read term (level) numbers and energy corrections from file SHFTLS
(SHFTIC) preceded by the number of state/energy pairs to be read and
the energy units used (as IP of H). Can be used together in an IC run,
then LS energy shifts are applied as term energy corrections to H(IC)
and the IC shifts as a (further) correction to the diagonal of H(IC),
before diagonalization. If applying both to H(IC) then they are best
determined consistently through iteration, see next option.
The term(level) numbers are the algebraic T (LV) numbers, NOT the energy
ordered. (ISHFTLS can also be used in CA using the CF numbers.)
> 1 then assumes observed energies, relative to the ground (averaged-over
fine-structure for terms) NOT corrections, are input and then ISHFTLS
*OR* ISHFTIC iterations of H(IC) are carried-out. ISHFTLS iterations are
applied as term energy corrections (TEC) to H(IC). The FINAL TECs can
then be input in SHFTLS with ISHFTLS=1 and THEN (optionally) ISHFTIC
iterations can be applied as level energy corrections (LEC) to the
diagonal of H(IC) before diagonalization. The FINAL LECs can then be
input in SHFTIC with ISHFTIC=1 to regenerate the final structure without
iteration.
< 0 no iterations (as .eq.1) but assumes input observed energies (as .gt.1).
Note, the IC shifts are applied AFTER diagonalization now (as they must
be), and so they can be used to achieve exact level positioning.
Note 1: the LS term energies are shifted by whatever term energy corrections are
present, which may not be optimal for LS of course if IC is the focus.
Note 2: if INCLUD.ne.0 then the usual variation of scaling parameters operates
but the functional being minimized is the difference between theory and
observed. This requires the absolute theoretical ground state energy, in
addition to the observed energies relative to the ground. The actual
(non-zero) value of ISHFTLS/IC is irrelevant now (no iteration is
carried-out if .gt. 1 and corrections are not assumed even for .eq. 1).
If kappa-averaged relativistic radial functions are in use (CUP='ICR') then
there are a number of options which apply solely to this case:
IREL = 1 neglects small component, and renormalizes large component to unity
(default).
= 2 includes small component estimate.
INUKE=-1 Point nucleus. (Default Z.le.30.)
= 0 Uniformly charged finite nucleus (with default atomic mass ATM=2.5*Z).
= 1 Approximation to Fermi distribution viz. U_6 charge distribution of
Bogdanovich & Rancova Lithuanian J. Phys. v42, 257 (2002).
(Default Z.gt.30.)
IBREIT= 0 "usual" Breit interaction (long wavelength approx), default.
= 1 (Real) Generalized Breit interaction (non-zero exchange photon energy)
QED = 0 No QED corrections, default.
= 1 Include vacuum polarization and self-energy contributions to level
energies.
=-1 Include on term energies, as well.
IRTARD = 0 Full retardation off in multipole radiation, default.
= 1 Full retardation on. Needed for high-energy photoionization, then
requires small component on (IREL=2).
An alternative approach to minimizing an energy functional is to iterate
to a self-consistent solution.
PPOT = 'SCCA' uses a self-consistent configuration average potential,
including the full non-local exchange, via the default MEXPOT=0.
MEXPOT=1 uses a local exchange configuration average potential.
Use MEXPOT=-1 to switch-off exchange here.
= 'FAC' uses the Flexible Atomic Code local Dirac-Hartree-Slater potential.
The occupation numbers used in generating the configuration average potentials
are controlled by:
MCFMX >=0 as defined for non-self-consistent STO model potential (default=0).
< 0 averages over the first -MCFMX configurations.
NOCC > 0 user-defined valence orbital occupation numbers are read, after any
MCFMX>0 specification. (This is a unique set.)
= 0 default.
PPOT can also be used to flag the inclusion of various plasma potentials - see
Example 17.
***Further variables controlling Advanced Data Handling are detailed in Sec.5
Supplementary data:
A number of the SMINIM variables flag the reading of data following the namelist
Historically (prior to namelisting) the order of the variables on the card input
line gave the the implicit order for subsequent reads. While this ordering has
been preserved in the Examples above, namelist ordering is arbitrary and so we
list below the order of reading multiple lines of data. The order is indicated
by the namelist variable that initiates the read rather than the local variable
in which the data is stored, which is of no interest to the user. (The bracketed
variables listed below have not been discussed above, only the most common.)
INCLUD
NLAM
NVAR
(NFIX - tie scaling parameters for 2 or more orbitals during minimization)
(MGRP - change default initial estimate of orbital epsilons)
MCFMX
NOCC
(IFIX - for fixing orbitals during SCCA operation)
(NDEN - number of plasma density/temperature pairs)
--------------------------------------------------------------------------------
4d. SRADWIN
-----------
If use of external orbitals has been flagged then the (compulsory) SRADWIN
NAMELIST is read (it may be empty).
KEY=- 9, default. Assumes that the external input file (radwin) is in
Opacity/Iron/RmaX/APAP Project format (approx. the old IMPACT format).
=-10, UNIT5 read of free-formatted STO/Clementi orbital input as per
R-matrix STG2, from UNIT5 input file.
--------------------------------------------------------------------------------
4e. SRADCON
-----------
If use of continuum orbitals has been flagged then the (compulsory) SRADCON
NAMELIST is read (it may be empty).
MENG .eq. 0 (default) uses 0, DE/3, DE, 3*DE (& 8*DE if MAXLT/JT.gt.35/70)
where DE=max(TEAPOT, DELTAX) and TEAPOT is the estimated ionization
potential and DELTAX is the highest (spectroscopic) term energy.
.gt. 0 reads MENG final scattered energies following the NAMELIST.
.lt. 0 internally sets -MENG energies between a user specified range:
EMIN, EMAX the minimum & maximum final scattered energies.
When in doubt, set EMIN to zero and EMAX to the maximum core excitation
energy, e.g., that of 1s^2 to 1s2p in Example 4.
NIDX .gt. 0 ensures there are at least NIDX energies (inc. DELTAX) beyond EMAX.
Default .eq. NLAG, the order of the Lagrange interpolation.
NDE .gt. 0 excitation energies, to be read after the final scattered energies.
.eq. 0 default, none, unless MENG=0, then uses 2 internally generated ones,
plus zero, based-on DELTAX.
.lt. 0 uses -NDE between DEMIN and DEMAX, default .eq. zero and DELTAX.
MENGI .gt. 0 reads MENGI interpolation energies after the final scattered
energies.
.lt. 0 inserts -MENGI energies between each final scattered energy.
Running -1 followed by -2 enables one to gauge interpolation
errors.
.eq. 0 (default) none here.
ECORLS/ECORIC is an optional correction energy (Ryd) added to all target
continuum. If negative, this lowers all target states relative to
the autoionizing states. This ensures that autoionization data exists
for low-lying autoionizing states. It may be discarded later, in a
post-processor, by further application of observed energies. Default=0.
********************************************************************************
--------------------------------------------------------------------------------
5. Advanced Data Handling for Modelling (Bundling)
**************************************************
Large-scale bound-free calculations (DR/RR,PE/PI) beyond the L-shell produce
large amounts of data and, consequently, large adfxx files, even allowing for
their default bundling. Modelling then requires further bundling of the default
term/level resolved data, including parents. This can be carried-out with the
post-processors described above.
However, it is more efficient to carry-out the bundling on-the-fly during the
original AUTOSTRUCTURE calculation. Only the electron and/or photon targets
are bundled; autoionizing levels (which, ultimately, are not detailed in adfxx
files) are fully-resolved still for the determination of fluorescence/Auger
branching/yields. This usage requires additional settings in SMINIM.
(Note, at which ever stage the bundling is carried-out, the final adfxx file
obtained is the same.)
NMETAR,NMETARJ control bundling of electron targets for autoionization (and PI):
(They require the presence of the target TERMS/LEVELS files.)
> 0 lowest initial terms/levels are fully-resolved for dielectronic capture/
autoionization. These should cover those ground and metatsble (initial)
electron targets for which DR (and RR/PI) are required.
Higher electron-targets are fully summed-over - no final-state resolution
just a total loss rate.
< 0 the final-state bundling resolution is by final configuration (number).
|NMETAR/J| (still) gives the number of fully resolved initial states..
= 1 is useful for PE where only total autoionizing widths are needed.
= 0 Default ("off"), no bundling, historic fully-resolved.
NRSLMX controls bundling of radiative data (including photoionization for RR).
>=0 the lower terms/levels with principal quantum number n>NRSLMX are summed-
over completely - no final-state resolution,just a total loss rate.
(Actually, it is partitioned between true bound and autoionizing.)
N.B. if the lower-state lies above any NEMTAR/J continuum specified then
these data are automatically summed-over, irrespective of any NRSLMX.
< 0 the final-state bundling resolution is by configuration for configuration
numbers CF.le.-NRSLMX.
Currently, adasdr/rr can only handle NRSLMX<=-MXCONF (when <0).
Default=10000.
NMETAP/J restrict photon targets for PI (and PE).
> 0 then energy indexed photon targets above NMETAP/J are ignored, below are
fully-resolved still.
Also sums PI over continuum partial waves only, with no loss of energy
resolution.
Can be used in conjunction with NMETAR/J to sum-over electron targets.
N.B. It makes no sense to use NRSLMX if PI (PE) is the ultimate goal.
<=0 Default ("off"), all retained.
N.B. AUTOSTRUCTURE makes no assumption about the ultimate application/direction
of atomic data computed, based-upon any RUN setting. (Recall, RUN='PI' is
required for part of the RR contribution. Also, RUN='RR' is an efficient
way of generating PI data for opacity.) Hence, the appropriate bundling
variables must be chosen by the user.
Here are typical settings for the various processes (other variables omitted):
(For Be-like <-> B-like if a specific value is required.)
DR: &SMINIM NMETAR=2 NMETARJ=4 NRSLMX=-10000 &END
Term/level resolved DR from the ground and (the levels of) the first excited
metastable term. All partial final-state recombination is resolved purely by
configuration only.
RR: &SMINIM NMETAR=2 NMETARJ=4 NRSLMX=-10000 &END
Normally mirrors DR.
PE: &SMINIM NMETAR=1 NMETAP=999999 NMETARJ=1 NMETAPJ=9999999 &END
Photoexcitation, where upper levels maybe autoionizing. We bundle all
autoionizing widths, e.g. for opacity broadening. The activation of NEMTAR/J
would also sum/bundle radiative data over LOWER autoionizing levels.
If require opacity photoabsorption from initial autoionizing photon targets,
then we need to set NMETAP/J to ensure it is fully term/level resolved still.
N.B. If *no* N-electron targets are specified (MXCCF=0 & so MAXCF specifies
the number of photon target configurations, e.g. for opacity production runs)
then there is no autoionization and none of the above should be set.
PI: &SMINIM NMETAP=2 NMETAPJ=4 &END
Only PI from the ground and metastables is output, to all possible electron
continuum.
N.B. use of NMETAR/J as in PE is only useful for PI if one really only needs
PI to the "ground and metastable" electron targets (as with adasrr.f for RR)
Thus, it would not normally be used for opacity work.
However, even if PI is required from all initial photon targets, it is
still worth setting NMETAP/J "large", even though not specifying them (default)
gives everything, because then AS will still sum over the continuum partial
waves and so reduces the size of opic (& oic), without loss of resolution.
But adaspi.f cannot handle any further bundling of AS PI data.
(And binning the electron continuum has yet to be implemented.)
If in any doubt about the outcome, run a simple system first with PRINT='FORM'
and examine the ols/oic/opls/opic files. Bundled data should be clearly
distinguishable from the historic, default, fully-resolved data.
Check that you have what you want.
(N.B. You may see some resolved autoionizing data which you requested to be
bundled. This is due to such data being calculated on-the-fly by symmetry block.
If the ground state for the electron target is not in the first symmetry block,
then "unnecessary" data is written.)
Post-processing:
****************
For DR/RR set NTAR2<0. This flags the presence of bundled datafiles from
AUTOSTRUCTURE. The o_str file is also required.
NTAR2<0 also bundles fully-resolved AUTOSTRUCTURE data in the same way.
For PI/PE, nothing special is required. Recall discussion of NTAR, NTARP, NTART.
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