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README
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README
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The MCHF Atomic Structure Package
==================================
Charlotte Froese Fischer
and collaborators:
Alan Hibbert and Ronnie Glass
Michel R. Godefroid
Bin Liu
Tomas Brage
Gregory Miecznik
Nathalie Vaeck
Lidia Smentek-Mielczarek
Per J\"onsson
Claes-Goran Wahlstrom
Jinhua Xi
December, 1999
--------------
Installation:
-------------
This directory contains:
. README (the present file)
. make_atsp, a script file which on most Unix systems
will compile and link the atomic structure package; i.e.
the command
make_atsp
issued from the current directory will
. compile and make the libraries
. compile and link the programs
. compile and link the utility routines
Another file, make_clean will delete *.o files that were
created during compilation
. seven subdirectories
. bin -- a directory that will contain the library and
executables once the package is compiled.
. bin_LINUX -- executables for an Intel Linux environment
. lib_ src - directory containing subdirectories with source files
and a makefile for generating each library needed by the package.
Suitable compiler options need to be selected in each makefile.
. atsp_src - directory with source files for the different utilities
and applications. A makefile is present in which suitable compiler
options need to be selected
. results - a directory which contains a subdirectory
of results of the test runs for each major program. i
. test_runs - a subdirecotry for each major program contains
one or more <name>.ex file which is a script file for a
complete calculation (it may have to been made excutable)
The output files may then be compared with the results in
the corresponding results directory
I/O related matters.
--------------------
The applications have been written for easy interactive use
where the standard output can also be redirected to a file
rather than the screen. In order that the prompts for input
not also be redirected, "standard error" should be set to be
the screen.
Most unix systems have predefined units:
standard input -- unit 5
standard output -- unit 6
standard error -- unit 0 ( used here)
However, Hewlett Packard uses unit=7 for standard error. For
files which used to be directed to the printer (long lines)
it was customary to use unit=3. The early sections of
applications define the unit numbers as indicated above.
Systems deviating from this convention will be easier to use
if code is modified to the environment.
In the transition codes (MLTPOL, LSTR, LSJTR) it may happen
that the files defining the initial state and final state may
be the same for transitions where parity does not change as
for some forbidden transitions. Most systems allow two unit
numbers to be associated with the same file through extensions
to standard F77, but not all. The present code does not use the
extensions, but various possibilities are included in the code and
may be used to replace the present, more simplistic implementation.
See the subroutine, CFGIN2, for possible extensions.
For the LSTR and LSJTR, it is useful to collect results in one
file by appending to an existing file. Again, the append option
is not standard, but can be implemented by choosing an
appropriate statement. The OPEN statements that position the
file pointer, again, are near the beginning of the main program.
Application Installation
------------------------
The file make_atsp should be an executable. This can be achieved
with the command "chmod +x make_atsp". In theory, the command
"make_atsp" should then bring up the system, but since compilers
differ, it may be desirable to enter each Unix command in the
script file separately, so as to be able to make sure one step
has completed successfully before attempting the next.
For the script files (names ending in ".ex") in the examples
directory, it is helpful to "set clobber"; otherwise, if the
file exists, the step may be aborted. This may happen when, for
some reason or other, the example is run more than once, though
an effort has been made to avoid this possibility.
Post Installation Considerations
---------------------------------
The dimensions in the current version have been set for moderate
size calculations, appropriate for simple cases and for
learning. All important parameters are defined by KEYWORDS
and can easily be changed with the use of an editor.
However, it is important to remember some relationships.
COM.f -- library file, independent of parameters of COMMON
ANG.f -- library for angular integrations
Name Value Purpose
---- ----- -------
NWD 30 Maximum number of radial wave functions
NCD 100 Maximum number of configuration states
NWD2 2*NWD Appropriate for transitions with two wfn files
NCD2 2*NCD Appropriate for transitions with two CSF files
NCD4 4*NCD Appropriate for Breit Pauli calculation
NJGRAF.f -- Parameters of the form KFLxx (Change with care) Each
must be consistent across all applications
RAD3.f -- library for radial properties (single set)
Name Value Purpose
---- ----- -------
NWD 30 Maximum number of radial wave functions
NOD 220 Maximum number of points in a radial function
IWRITE 6 Unit number for output
RAD6.f -- library for radial properties (two sets as in transitions)
same as RAD3.f except that NWD2 = 2*NWD is used as
dimension parameter.
Application programs -- in each application, PARAMETERS may be
set to have values that are consistent with the libraries that are
used in their installation (see makefile for details). Thus, in
MCHF for example, NCDIM may be freely increased (or decreased)
since this parameter does not appear in any library. Of course,
it should be modified in the entire MCHF.f file. But this
parameter also appears in NONH.f, so it would be more consistent
to change it in all applications.