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Subsections


Utility programs

Introduction

This section contains utility programs of various importance. Some are essential to an atsp2K calculation, those include: lsgen. Other programs, hf, lsreduce, comp, condens are optional, but may be used to improve the computational model. The rest of the routines described here are useful for tabulating and displaying data in the desired format.

comp

comp provided printouts the dominant component of wavefunction expansion, for expansion coefficients obtained either from a name.c, name.l, or name.j file. The user provides a cut-off point:

condens

Read the name.c and optionally also name.l or name.j file to create a new configuration list in cfg.out containing only those configurations with a mixing coefficient greater or equal to a specified tolerance. When input is from name.c the output will retain the expansion coefficients of the input file, but for input from name.l or name.j, where the file may contain a number of eigenvectors, the tolerance criterion is applied to the maximum absolute value of the expansion coefficient for all eigenvectors in the file, and the expansion coefficient in cfg.out is this maximum.

hf

Input files: wfn.inp, optional
Output files: wfn.out
Reference: Froese Fischer C 1987 Computer Phys. Commun. 43 355
  Gaigalas G and Froese Fischer C 1996
  Computer Phys. Commun. 98 255
   

This program has some built-in help features. By entering H (or h) a brief summary of possible responses is provided.

ATOM 1-6 character label for the calculation
TERM $LS$ term value or "AV" or "av" (for average energy)
Z Atomic number, real; non-integers are allowed.
S screening parameter for the orbital
IND   0 - use screened hydrogenic functions as initial estimates
    1 - leave radial function unchanged (already in memory)
  $-1$ - search for function in wfn.inp; otherwise same as 0
ACC accelerating parameter (see HF-acc)
NO maximum number of points in the range of the function ($\le 220$)
STRONG if true, orthogonalize after each orbital update (see HF-strong.
  Enter t for true, f for false
PRINT If t(true) radial functions are printed
SCFTOL initial value of the self-consistency criterion
NSCF the maximum number of SCF cycles.
IC number of orbitals to be updated using the least self-consistent
  criteria.
TRACE If t (true), detailed information about the SCF energy adjust-
  ment process is printed

A feature of the HF program is that the occupation numbers need not be integer. In order to study the $2s - 2p$ transition in Be, for example, orbitals could be computed for the configuration 2s(1.5)2p(0.5) in which case average energy calculations will be performed for

\begin{displaymath}(1/2) \left[ E_{av}(2s^2) + E_{av}(2s2p)\right]\end{displaymath}

Also, various expectation values may be printed at the end of a calculation. A sample input data line is given for each case and, ideally, the input should be aligned with the sample. However, the format for the input is also provided. Here it is helpful to know the following format rules for a line of input.
nX skip n positions on the line (i.e. enter n blanks)
An the next n positions on the line will be interpreted as characters
In the next n positions on the line will be interpreted as an integer

More details can be found in any FORTRAN text.

It should also be remembered that HF is a program for simple cases: if there are two or more open shells, an $LS$ calculation may not be possible using HF. Configurations of the form $nl^w n's$ generally are allowed, $l \le 3$; configurations $np^w n'l$, $l\le 2$ may request information about the parent term for $np^w$; CSFs of the form $nd^w n'l$ are not allowed except for $n'l = n's$; open $f$-shells may have any occupation but, any other open shell may only be single $s$-electron. For more complex situations NONH and MCHF should be used, though these codes have not yet been extended to open $f$-shells.

levels

Program to sort the energy levels in a name.l or name.j file and print energy levels in atomic units and cm$^{-1}$, relative to the lowest.

#  ........Processing energy level data........
>levels
 Enter name and type (.l or .j) of file
>A.j
  Default Rydberg constant (y/n)
>y
 ENERGY LEVELS
 Z =   7       4 electrons
 Rydberg Constant Used =    109733.01269
----------------------------------------------------------------
 Configuration         Term  J     Total Energy  Energy Level
                                      (a.u.)        (cm-1)
----------------------------------------------------------------
 1s(2).2s(2)_1S           0.0   -51.199917009       0.0000

 1s(2).2s_2S.2p_3P        0.0   -50.894176385   67099.6795
                          1.0   -50.893898497   67160.6665
                          2.0   -50.893259802   67300.8384

 1s(2).2s_2S.2p_1P        1.0   -50.595319927  132688.5185
----------------------------------------------------------------

lines

Print transition data in a tr.lsj file (produced by the LSJTR program) in sorted (increasing) order, according to a number of different criteria. A maximum of 1000 lines may be processed. The tr.lsj files from a number of runs may be concatenated before processing.

#  ........Processing line data........
>lines
 Enter tolerance on line strength
>0
 Name of .lsj file ?
>A.lsj
 The file that will be searched is A.lsj
 Number of transitions = 11
 Select the line list order:
 1:  Energy (cm-1)
 2:  Wavelength (Angstroms) in Vacuum
 3:  Wavelength (Angstroms) in Air
 4:  Line Strength
 5:  gf Value
 6:  Transition Probability
 Enter your selection:
>1

 Line List for  ( Z =  7.) with  4 electrons

--------------------------------------------------------------------------------

 Transition Array
   Multiplet  Line   Type   E(cm-1)     L(air)       S       gf       Aki
--------------------------------------------------------------------------------

1s(2).2s_2S.2p               1s(2).2s_2S.2p
     3P  3P  0.0- 1.0  M1       61.0  1639524.9   2.0000   0.0000   4.079E-06
             1.0- 2.0  M1      140.2   713336.2   2.5000   0.0000   3.714E-05
         1P  2.0- 1.0  M1    65387.7     1529.3   0.0000   0.0000   1.611E-02
             1.0- 1.0  M1    65527.9     1526.1   0.0000   0.0000   9.730E-03
             0.0- 1.0  M1    65588.8     1524.7   0.0000   0.0000   1.301E-02
--------------------------------------------------------------------------------

lsgen and lsgenf

The new version of the genclf program has the same design as GENCL (see Froese Fischer and Liu  [#!FL!#]) but has been extended to arbitrarily-filled f-shells. The latter required some change in notation. The subroutines that changed a lot are the LVAL, SYMB and COUPLD. The rest of the subroutines are either unchanged or the changes are not substantial. The LVAL subroutine is extended with a possibility to convert the symbols O and Q into its corresponding quantum number and in SYMB to convert the quantum numbers 11 and 12 into its corresponding symbol. In the COUPLD subroutine the data blocks containing the term characteristics are enlarged.

Input and output data of the new version are the same as before. One needs only to take into account that the classification of terms of the $f$ subshell is more complicated than for $s$, $p$, $d$ subshells. For the classification of $f$-subshell terms the characteristics (2$S$+1) (multiplicity), $L$ (total orbital momentum), and $\nu$ (seniority) are not sufficient. Here we use a notation $^{(2S+1)}L^{Nr}$ for the classification of an $f$-subshell. The $Nr$ is single character, which corresponds the group labels $\nu WU$. It is identical to Gaigalas and Froese Fischer [#!GFa!#] and P5 [#!__4963__method5__4963__!#]. The value $Nr$ is found in Table 1 of P5 [#!__4964__method5__4964__!#] where all terms for $f$-subshells are presented. In most cases, $Nr$ appears to be a digit, but since it is a single character, the single letter $A$ is used instead of the number 10. While in all the other cases the two-digit numbers n in $cfg.inp$ file encode the following $n$ = CHAR(n+ICHAR('0')) (see [#!FL!#]). For example, the values of the principal quantum number $n$ or multiplicity $(2S+1)$ may exceed 9. On most systems the list of integers, $\{10,11,12,13,14,15\}$ map into the list of characters, $\{:,;,<,=,>\}$. The CSF list if output to the file cfg.inp.

When $f$-shells are restricted to two electrons, the earlier LSGEN program may be used [#!lsgen!#]. This program has been extended to arbitrarily filled f-shells, and is known as lsgenf but has not been documented. Like LSGEN, the CSF list that is output is left in clist.out. For simple cases, gencl is easier to use interactively. Unlike genclf where $^{10}D$ on SUN systems must be entered as $^:D$, lsgenf allows the user to specify $10D$, although the output file will adhere to the proper convention.

The program maintains an order for the orbitals, determined from the order in which an orbital is first encountered. Thus, with a reference set of 4s(2)3d(1) and an active set of 3d,4s,4p the file cfg.inp will not have orbitals in a consistent ordering. The ordering of orbitals in the reference set, the active set, and the virtual set should always be the same in the sense that one orbital will always appear before or after another. Sometimes this is referred to as the after relation.

lsreduce

lsreduce may be used to reduce the number of the CFS in an expansion, limit the maximum angular quantum number, or change the expansion model. We know that core-valence is less important than valence correlation, so at some point the "add" option of lsgen maybe used to add to an expansion only CSF's that represent valence correlation.

plotw

This program produces a file plot.dat which, for each radial function not deleted by entering d or D in response to the electron label, contains a header line followed by pairs of numbers corresponding to $\sqrt{r}$ and $P(nl;r)$. This file contains data suitable for plotting. By tabulating the radial function versus $\sqrt{r}$, more detail is provided near the origin and extended exponential tails are compressed. The program can easily be changed.

printw

This program selectively prints the data in wfn.inp: the electron label is displayed and unless d or D is entered, the radial function is printed.

relabel

Because the electron labels must match exactly (UPPERCASE and lowercase as well as blank fields) it may be necessary to change the electron label. This routine lists the labels of all electrons found in wfn.inp and selectively allows the user to change the labels before the radial function is written to a file. After each label is printed, the user may respond in three ways:
d Radial function is not copied (deleted)
(Blank) No change in the label, radial function copied to wfn.out
AAA Change label to AAA, then copy to wfn.out

This routine may also be used to eliminate some radial functions from the file. All .w files can always be concatenated.

gtables

This program unifies levels and lines and tabulates:

w_format and w_unformat

Provide conversion of the wavefunction files between binary and text format. w_format converts to text, and w_unformat converts text formatted to an unformatted (binary) file. Useful for transferring data between machines with different representation of the binary files (big- or small-endian).

tables

This is another version of the original gtables program. In addition to tabulating data in the same fashion as the gtables, this version has the the following new features:

Depending on provided input files, tables require the following input:

Data analysis

Introduction

When the atsp is applied to determine the properties of a given electronic sequence for a range of atoms, and in addition, for each atom to include a portion of the spectra, calculations may produce overwhelming amount of data. sa performs most energy related analyses, including energy accuracies and transition uncertainties caused by errors of the computed vs. observed energies.

Program description

The program performs the following data analyses:

IO Files

This program requires the following input files:

The program tabulates a wide range of data in text format. In addition, some data is saved in tex format:

The output file _A.log contains the following tables:

The file _A.lsj.log and sorts all LSJ transitions for all atoms.

For each atom, the program tabulates the LS trends in a file _A.LS_Z_NN, where NN is the atomic number. The format of the file is:

--------------------------------------------------------------------------------
 Z  n       EL            EU        SL(v)     SL(V)     gf(L)    gf(V)   Error
--------------------------------------------------------------------------------

2s(2).2p(4)3P2_3P             2s(2).2p(3)4S3_4S.3s_3S
 8 4 -74.98462945 -74.61714316 1.326e+00 2.490e+00 3.249e-01 6.101e-01 0.467
 8 5 -74.99510073 -74.64418231 1.767e+00 2.231e+00 4.135e-01 5.219e-01 0.208
 8 6 -74.99727166 -74.64656634 1.834e+00 2.026e+00 4.289e-01 4.737e-01 0.095
 8 7 -74.99794341 -74.64671241 1.842e+00 1.969e+00 4.313e-01 4.610e-01 0.064

2s(2).2p(4)3P2_3P             2s(2).2p(3)4S3_4S.3d_3D
 8 4 -74.98462945 -74.54669516 4.380e-01 5.632e-01 1.279e-01 1.644e-01 0.222
 8 5 -74.99510073 -74.55436390 5.785e-01 6.086e-01 1.700e-01 1.788e-01 0.049
 8 6 -74.99727166 -74.55501892 5.885e-01 6.355e-01 1.735e-01 1.874e-01 0.074
 8 7 -74.99794341 -74.55505464 5.956e-01 6.338e-01 1.759e-01 1.871e-01 0.060

Useful scripts

The following scripts were found useful for mass production:
next up previous contents
Next: I/O File Formats Up: ATSP2K manual Previous: TRANS   Contents
2001-10-11