This directory contains files used with MOLSCAT, Version 14: source code,
test input/output, and documentation are described below.
A friendly interface to all these files is available on the WorldWideWeb
at URL "http://molscat.giss.nasa.gov/MOLSCAT/".
***** SOURCE CODE *****
MOLSCAT, version 14 FORTRAN source is in v14.f.
The codes in this directory are running on an IBM RS/6000 workstation.
Since MOLSCAT is very close to standard FORTRAN 77, the same code should
give little trouble on other machines and, in fact, has been ported to
many platforms. For the CRAY, however, a 'single precision' version should
Routines for the IBM RS/6000 workstations which should give cpu and wall
clock time/date are in timers.f and timers_c.c; the latter is a C routine.
The timers must be "linked" before the v14 compiled deck in order to replace
"dummies" in v14.f.
The LAPACK and BLAS routines called by MOLSCAT are NOT included in v14.f.
As discussed in Section 10.7 of the documentation, it is best to use code
optimized for each platform. The BLAS routines are available on most IBM
RS/6000 machines by using "xlf -lblas". If needed, FORTRAN versions of the
BLAS routines used by MOLSCAT are in dblas.f. FORTRAN versions of the LAPACK
routines used by MOSLCAT are in lapack.f.
File syminv.f has a simple FORTRAN routine that is often found to be faster
than the LAPACK routines called by the SYMINV supplied in v14.f; it can be
compiled and "linked" before v14 object deck in order to replace the
v14.f version (see Section 10.7 of the documentaion). Similarly
diag_eispack.f has FORTRAN source for matrix diagonalization based on the
EISPACK library which might be faster than the LAPACK routines.
***** TEST INPUT DECKS / OUTPUT FILES *****
(Version 14, 6 Sept. 1994)
Several test input and output decks are available and these are summarized
below. For test3.* it is necessary to use VSTAR and VRTP potential routines
(which provide equivalent potentials) and which are supplied in file test3.f.
For test5.* it is necessary to use a VSTAR potential routine supplied
in file test5.f. These routines must be "linked" before the compiled code in
order to replace VSTAR and VRTP in v14.f. Note that test6 uses the VRTP
potential mechanism and is designed to work with the VRTP routine supplied
in v14.f. A summary of the test input decks is listed below; these are files
testN.input; where N=1,2,3,5,6,8. Most of these run several 'subcases'.
Resulting output can be found in files testN.output.
potential ITYPE INTFLG
------------------------ ------ -----------
a std. powers/exponentials 1(CC) 4
b " 21(CS) 2
c " 101(IOS) 6
a std. powers/exponentials 22(CS) 8
b " 102(IOS) 8
a vstar mechanism 3(IDENT=1) 3
b vstar mechanism 23(IDENT=0) 8
c vrtp mechanism 23(IDENT=0) 8
vstar must be supplied 25(CS) 6
a std. powers/exponentials 26(CS) 6
b projected "internal" VRTP 26(CS) 6
c std. powers/exponentials 6(CC) 7
d std. powers/exponentials 106(IOS) -1
e projected "internal: VRTP 106(IOS) -1
test8 std. powers/exponentials 8 2
***** DOCUMENTATION *****
The documentation is in file version_14.doc.