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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 Per J\"onsson Claes Goran Wahlstrom Jinhua Xi Gediminas Gaigalas December 20, 1996 ----------------- 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 . three subdirectories . bin -- a directory that will contain the library and executables oncce the package is installed . examples - a directory which contains a subdirectory for examples of each major program. The latter contains . one or more <name>.ex file which is a script file for a complete calculation . output files and output (.out) for the examples. . src - directory with source files and a makefile for generating the package. This makefile has been prepared in a simple manner to compile on many Unix workstations. Even so, it is advisable to review the compiler flags set in the makefile 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 inital 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.