Hello everyone,
I have a quick question, which probably only Tyler can answer. I'm in the
process of cleaning up file handling in sander and sqm (since they should go
hand-in-hand). My understanding is that the files.h in both sander and sqm
should be the same. However, there is a rather significant difference
regarding the RISM files. SQM's files.h has
#ifdef RISM
# include "../rism/files.h"
#endif
Whereas sander has
#ifdef RISM
character(len=256) rismcrdfil, rismfrcfil, rismcrdrstfil, rismfrcrstfil
common /filesr/ rismcrdfil, rismfrcfil, rismcrdrstfil, rismfrcrstfil
integer RISMCRD_UNIT
integer RISMFRC_UNIT
integer RISMCRDRST_UNIT
integer RISMFRCRST_UNIT
parameter ( RISMCRD_UNIT = 90 )
parameter ( RISMFRC_UNIT = 91 )
parameter ( RISMCRDRST_UNIT = 92 )
parameter ( RISMFRCRST_UNIT = 93 )
#endif
This is all well and good, but rism/files.h is :
!+ Specification and control of RISM Input/Output
character(len=256) xvvfil, guvfil, huvfil, cuvfil, &
rismcrdfil, rismfrcfil, rismcrdrstfil, rismfrcrstfil
common /filesr/ xvvfil, guvfil, huvfil, cuvfil, &
rismcrdfil, rismfrcfil, rismcrdrstfil, rismfrcrstfil
integer RISMCRD_UNIT
integer RISMFRC_UNIT
integer RISMCRDRST_UNIT
integer RISMFRCRST_UNIT
parameter ( RISMCRD_UNIT = 30 )
parameter ( RISMFRC_UNIT = 31 )
parameter ( RISMCRDRST_UNIT = 32 )
parameter ( RISMFRCRST_UNIT = 33 )
I was wondering why the file numbers were different for sqm/rism and
sander. Do we want to make them the same? (Also, why does sqm have more
files?)
Thanks!
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Apr 12 2011 - 11:00:04 PDT
