***** TEST INPUT DECKS / OUTPUT FILES *****
Several test input and output decks are included and these are summarized
below. For test5.* it is necessary to use a VSTAR potential routine supplied
in file test5.f; this must be "linked" before the compiled code in order
to replace the dummy VSTAR in v12.f. Note that test6 uses the VRTP
potential mechanism and is designed to work with the VRTP routine supplied
in v12.f. A summary of the test input decks is listed below; these are files
testN.input; where N=1,2,3,5,6,8 (except test3.v12.input).
Most of these run several 'subcases'. Resulting
output can be found in files testN.v12.out.
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 std. powers/exponentials 23(IDENT=1) 3
b std. powers/exponentials 23(IDENT=0) 8
(Note: in developing version 14 it was discovered that the
potential used in test3.v12.input is ill-conditioned at
short range and a newer test case is now implemented.)
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/exponenetials 8 2
***** DOCUMENTATION *****
The documentation is in file version_12.doc. Documentation
for version 13 is in version_13x.doc; this version has more efficient code
for itype=2 cases, some extended capabilites in POTENL to allow for
automatic projection of the angular components of a potential supplied
via the VRTP mechanism (see Section 4.2 of the documentation), and various
other upgrades. Those interested in this version should contact S. Green
***** SOURCE CODE *****
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. For the CRAY, however, a 'single
precision' version should be used.
MOLSCAT, version 12 FORTRAN source is in v12.f. (NOTE: The code
in v12.f differs from the "standard" distribution in the OPEN
statements. The code here does NOT have FILE='fname' parameters so that
AIX will read/write to files fort.XX in the current directory, where XX
is the unit number. The "standard" distribution code is retained as
comment cards and could be readily revived. Cf. Section 10.8 of the
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 v12 compiled deck in order to replace
"dummies" in v12.f.
The LAPACK and BLAS routines called by MOLSCAT are NOT included in v12.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. Unix "compressed" versions of
these are available as dblas.f.Z and lapack.f.Z.
File syminv.f has a simple FORTRAN routine that is often found to be faster
than the LAPACK routines called by SYMINV supplied in v12.f; it can be
compiled and "linked" before v12 object deck in order to replace the
v12.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.