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README 2012-11-18 4.6 kB 22 weekly downloads
The MOLCRUNCH PROJECT Nov 15, 2012 The MOLCRUNCH project provides the the CRUNCH atomic and molecular calculation package. This has a number of standard features present in other such packages, but its primary feature is a configuration interaction (CI) system with exceptional control over its structure. This allows considerable flexibility in carrying out computations to determine electron correlation energies in atomic and molecular systems. CRUNCH is a completely modular system with modules varying greatly in their maturity. Some have been in use since the late 1960s and others are relatively recent. The download package is in source code only, and the current version requires only the gcc (or equivalent) C compiler. Later planned Versions will optionally use built-in linear algebra libraries. However, the current basic Version is completely self contained. COMPILATION The compilation of these CRUNCH modules should be fairly easy. The programs do not use resources from any obscure corners of gcc. Simply unpack the file, crunch.DD.MMM.YYYY.tar.gz, in any convenient directory (but usually $HOME ) with: prompt> tar zxf crunch.DD.MMM.YYYY.tar.gz <enter> This will create a subdirectory, crunch.DD.MMM.YYYY/. Then the following sequence of operations should compile a local set of executables and place them in the bin subdirectory of crunch.DD.MMM.YYYY/. prompt> cd crunch.DD.MMM.YYYY/ <enter> either: prompt> ./compcrunch >&! compcrunch.log <enter> or: prompt> ./compcrunch |& tee compcrunch.log <enter> The second alternative displays the output on the screen while it is being stored in the log file. We strongly recommend sending all of the output to the compcrunch.log file, as shown. Depending upon the settings of the C compiler, you may receive a number of warning about unused variables. We assure the user that these may be ignored with any POSIX compiler. Such settings are quite paranoid, and we are getting rid the offending code as fast as possible. By putting the crunch.DD.MMM.YYYY/bin subdirectory at the start of the list defining the path of the user's shell (in .tschrc or .profile or whatever you use), these can be used directly. If desired, and if sudo privileges can be obtained, the following command should be executed (in the same directory as was used for the compile). prompt> sudo ./instcrunch <enter> Suitable adjustments to the order of the path variable allows selection of systemwide or (perhaps different) local version(s) of crunch. Finally, to support configurations in which different architectures are supported by a common user file system, or where binaries of multiple compilers/libraries are to be used, the script executed with: prompt> ./clearall <enter> is provided to purge all the local binaries to insure a "completely fresh compile" and avoid linking incompatible libraries/binaries. In the case of using more than one complete set of binaries, it is the user's responsibility to set names and paths appropriately, and no scripted solution for this problem is provided. The manuals for using crunch are in the Docs/ directory in both postscript and .pdf formats. See also the examples in the examples/ directory. (For a systemwide install, the docs are put in /usr/share/doc/crunch and the examples are in a subdirectory under this directory.) There are example input files for a number of calculations in the examples/ directory. There is also a copy of what we think the concatenated output should look like for each case. This has the suffix ".sve" attached. The only portability problem we have ever had concerns the timing functions consolidated in util.c. They have worked on LINUX, AIX, IRIS, and HPUX, but not XENIX or SCO-UNIX. They may need to be kludged for some unices. These programs have never been tested in Bourne-shell-like environ- ments, and have only been used with csh and tcsh. If you have any questions or comments, please e-mail them to me. Good Luck! Jeff Mills Jeffrey.Mills@edwards.af.mil jeffmills@mailaps.org Gordon Gallup ggallup1@unl.edu P.S. Note on the source code: For ease of reading, the files have been reformatted and standardized to 3-space tabs. In emacs variants: Run the "set-variable" command and set "tab-width" to 3. (If you go into the help facility and get information on the "tab-width" variable, you can "customize" it there and be given the opportunity to "permanently" change this variable (actually, add commands to your .emacs file.) In vi variants: Execute the command ":set ts-3"
Source: README, updated 2012-11-18