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c This program takes command-line arguments and executes subroutines
c accordingly. Essentially, it is a shell environment for processing
c data generated by ACES2.
c#define _DIMARGS 3 /* 3 args required by jarec */
#define _DIMARGS 8 /* max number of JOBARC record tests */
#include "flags.h"
program main
implicit none
c INTERNAL VARIABLES
integer dimargs, iuhf
character*80 module
character*80 args(_DIMARGS)
c COMMON BLOCKS
#include "icore.com"
#include "istart.com"
#include "flags.com"
#include "flags2.com"
c ----------------------------------------------------------------------
dimargs = _DIMARGS
call a2proc_init(module,args,dimargs)
if ((module(1:5).eq.'help ').or.(module(1:3).eq.'-h ')) then
print '()'
print *, 'ACESII PROCESSOR LIST OF USEABLE MODULES'
print *, '----------------------------------------'
print *, 'factor <numb> [ <numb> [ <numb> [ ... ]]]'
print *, 'mem <amount>'
print *, 'test <file> [ <file> [ <file> [ ... ]]]'
print *, 'molden'
c print *, 'gennbo'
print *, 'hyperchem'
print *, 'extrap (energy|gradient)'
print *, 'statthermo'
print *, 'parfd (update|updump|dump|load <file>)'
print *, 'jarec datatype RECNAME dimension'
print *, 'jareq datatype RECNAME dimension (the quiet version)'
print *, 'jasum'
print *, 'xyz'
print *, 'iosum'
print *, 'clrdirty'
print *, 'zerorec RECNAME [ RECNAME [ RECNAME [ ... ]]]'
print *, 'rmfiles'
print '()'
stop
end if
c ----------------------------------------------------------------------
c These modules require nothing from ACES.
if (module(1:7).eq.'factor ') then
call factor(args,dimargs)
goto 9999
end if
c
if (module(1:11).eq.'PES_scan ') then
CSSS Streamin = .true.
CSSS Stationary = .true.
CSSS Drive_IRC = .true.
C These must be providded the calling program.
call pes_scan_main(.False., .False., .True.)
goto 9998
endif
c ----------------------------------------------------------------------
c These modules require JOBARC, but do not require heap space or lists.
call aces_init_rte
call aces_com_parallel_aces
call aces_ja_init
call getrec(1,'JOBARC','IFLAGS', 100,iflags)
call getrec(1,'JOBARC','IFLAGS2',500,iflags2)
if (module(1:6).eq.'jasum ') then
call aces_ja_summary
goto 9999
end if
if (module(1:8).eq.'zerorec ') then
call zerorec(args,dimargs)
goto 9999
end if
if (module(1:9).eq.'clrdirty ') then
call putrec(0,'JOBARC','DIRTYFLG',1,0)
print *, '@A2PROC: The dirty flag is clear.'
goto 9999
end if
if (module(1:4).eq.'xyz ') then
call xyz
goto 9999
end if
if (module(1:4).eq.'mem ') then
call mem(args,dimargs)
goto 9999
end if
c ----------------------------------------------------------------------
c These modules require heap space, but do not require lists.
icrsiz = iflags(h_IFLAGS_mem)
icore(1) = 0
do while ((icore(1).eq.0).and.(icrsiz.gt.1000000))
call aces_malloc(icrsiz,icore,i0)
if (icore(1).eq.0) icrsiz = icrsiz - 1000000
end do
if (icore(1).eq.0) then
print *, '@MAIN: unable to allocate at least ',
& 1000000,' integers of memory'
call aces_exit(1)
end if
call v2ja(icore(I0), icrsiz)
if (module(1:5).eq.'test ') then
call test(args,dimargs)
goto 9998
end if
if (module(1:7).eq.'molden ') then
call molden_main
goto 9998
end if
c This has not been audited.
c if (module(1:7).eq.'gennbo ') then
c call gennbo_main
c goto 9998
c end if
if (module(1:10).eq.'hyperchem ') then
call hyprchm_main
goto 9998
end if
if (module(1:6).eq.'parfd ') then
call parfd(args,dimargs)
goto 9998
end if
if (module(1:6).eq.'jarec ') then
call jarec(args,dimargs,.true.)
goto 9998
end if
if (module(1:6).eq.'jareq ') then
call jarec(args,dimargs,.false.)
goto 9998
end if
if (module(1:7).eq.'extrap ') then
call extrap_main(args, dimargs)
goto 9998
end if
if (module(1:11).eq.'statthermo ') then
call stat_thermo_main
goto 9998
endif
if (module(1:7).eq.'dplots ') then
call den_plots_main(Icore(I0), icrsiz)
goto 9998
endif
C
if (module(1:7).eq.'a2rate ') then
call a2rate_main(Icore(I0), icrsiz)
goto 9998
endif
C
if (module(1:11).eq.'vrcoupling ') then
call vib_rot_coupl(Icore(I0), icrsiz)
goto 9998
endif
C
if (module(1:11).eq.'qta ') then
call qntm_topl_main(Icore(I0), icrsiz)
goto 9998
endif
C
C if (module(1:8).eq.'polyrate') then
C call polyrate_main(Icore(I0), icrsiz)
C goto 9998
C endif
c ----------------------------------------------------------------------
c These modules require lists.
call aces_io_init(icore,i0,icrsiz,.true.)
if (module(1:6).eq.'iosum ') then
call aces_io_summary
goto 9997
end if
if (module(1:8).eq.'rmfiles ') then
call aces_io_remove(50,'MOINTS')
call aces_io_remove(51,'GAMLAM')
call aces_io_remove(52,'MOABCD')
call aces_io_remove(53,'DERINT')
call aces_io_remove(54,'DERGAM')
print *, '@A2PROC: Successfully removed list files.'
goto 9997
end if
c
if (module(1:8) .eq. 'recovery') then
call aces_init_chemsys
call aces_io_recovery
goto 9997
endif
c ----------------------------------------------------------------------
9997 continue
call aces_io_fin
9998 continue
c call c_free(icore)
9999 continue
call aces_ja_fin
C
call c_exit(0)
end
|
