Tree [r39] /
 History



File Date Author Commit
 Attic 2013-10-22 ggallup [r37] Minor bugs in:
 Docs 2013-10-22 ggallup [r37] Minor bugs in:
 atom 2012-09-01 ggallup [r20] Corrected formulas in calulation.
 beigII 2013-02-02 ggallup [r35] Sun Jan 27 10:02:15 CST 2013
 bigtab 2011-10-05 ggallup [r11] Add it all back.
 cmplx 2011-10-05 ggallup [r11] Add it all back.
 ctran 2011-10-05 ggallup [r11] Add it all back.
 dipol 2011-10-05 ggallup [r11] Add it all back.
 egso 2011-10-05 ggallup [r11] Add it all back.
 examples 2012-11-12 ggallup [r25] Commit a new example for BF.
 fndsymfun 2011-10-05 ggallup [r11] Add it all back.
 gmscnv 2012-01-31 ggallup [r13] Modified gmscnv to match new ...lob.I1 format t...
 hlspvb 2011-10-05 ggallup [r11] Add it all back.
 include 2013-09-27 ggallup [r36] Small bug fixes in
 linsymg 2011-10-05 ggallup [r11] Add it all back.
 lnomtrx 2011-10-05 ggallup [r11] Add it all back.
 lobeWat 2013-09-27 ggallup [r36] Small bug fixes in
 matlib 2013-09-27 ggallup [r36] Small bug fixes in
 matrnw 2011-10-05 ggallup [r11] Add it all back.
 mcdip 2011-10-05 ggallup [r11] Add it all back.
 mcscf 2011-10-05 ggallup [r11] Add it all back.
 mklpscf 2011-10-05 ggallup [r11] Add it all back.
 mkscf 2011-10-05 ggallup [r11] Add it all back.
 mmld 2011-10-05 ggallup [r11] Add it all back.
 mp2 2012-08-17 ggallup [r17] Cosmetic changes to compcrunch and mp2/mp2.c
 mpole 2011-10-05 ggallup [r11] Add it all back.
 mxsscf 2011-10-05 ggallup [r11] Add it all back.
 neignew 2011-10-05 ggallup [r11] Add it all back.
 neigslepc 2011-10-05 ggallup [r11] Add it all back.
 nomtrcII 2011-10-05 ggallup [r11] Add it all back.
 oldsymg 2011-10-05 ggallup [r11] Add it all back.
 omatnew 2011-10-05 ggallup [r11] Add it all back.
 omtrcIII 2011-10-05 ggallup [r11] Add it all back.
 ortheig 2011-10-05 ggallup [r11] Add it all back.
 prntmats 2013-11-07 ggallup [r38] Added extra information to print out for
 prntmos 2012-05-30 ggallup [r15] 1. Output formating of prntmos/prtv.c was retur...
 scf 2011-10-05 ggallup [r11] Add it all back.
 scripts 2013-09-27 ggallup [r36] Small bug fixes in
 smat 2011-10-05 ggallup [r11] Add it all back.
 smplxtrdg 2011-10-05 ggallup [r11] Add it all back.
 sortlob 2011-10-05 ggallup [r11] Add it all back.
 symg 2012-08-17 ggallup [r16] Cosmetic changes to output info labels.
 symgerr 2011-10-05 ggallup [r11] Add it all back.
 synp 2011-10-05 ggallup [r11] Add it all back.
 tran 2013-02-02 ggallup [r35] Sun Jan 27 10:02:15 CST 2013
 tranmom 2011-10-05 ggallup [r11] Add it all back.
 udipol 2011-10-05 ggallup [r11] Add it all back.
 uhf 2011-10-05 ggallup [r11] Add it all back.
 util 2011-10-05 ggallup [r11] Add it all back.
 vbdnsty 2011-10-05 ggallup [r11] Add it all back.
 vbmpole 2011-11-15 ggallup [r12] 1. Modified compcrunch to give title and date o...
 veclib 2011-10-05 ggallup [r11] Add it all back.
 zmat 2011-10-05 ggallup [r11] Add it all back.
 Makefile 2012-01-31 ggallup [r13] Modified gmscnv to match new ...lob.I1 format t...
 New_features.txt 2012-11-18 ggallup [r31] This commit:
 README 2012-11-18 ggallup [r31] This commit:
 Release_Notes.txt 2012-11-18 ggallup [r32] Actual commital of 18/11/2012 package and log.
 clearall 2011-10-05 ggallup [r11] Add it all back.
 compcrunch 2013-11-07 ggallup [r39] smiles2lob compilation removed from compcrunch.
 instcrunch 2011-10-05 ggallup [r11] Add it all back.
 mkdistpkg 2012-11-13 ggallup [r29] Committing a new mkdistpkg script and renaming ...

Read Me

 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"