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C Copyright (c) 2003-2010 University of Florida
C
C This program is free software; you can redistribute it and/or modify
C it under the terms of the GNU General Public License as published by
C the Free Software Foundation; either version 2 of the License, or
C (at your option) any later version.
C This program is distributed in the hope that it will be useful,
C but WITHOUT ANY WARRANTY; without even the implied warranty of
C MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
C GNU General Public License for more details.
C The GNU General Public License is included in this distribution
C in the file COPYRIGHT.
subroutine write_default_sial_programs(calc,dropmo,ref,geom_opt,
* vib, excite, instab, props,
* grad_calc)
c-------------------------------------------------------------------------
c Writes the SIAL_PROGRAM parameters for a default set of SIAL programs
c determined by the parameters calc, dropmo, ref, geom_opt, and vib.
c The SIAL_PROGRAM parameters are written to ZMAT.AUTO.
c-------------------------------------------------------------------------
implicit none
integer calc,dropmo,ref,geom_opt, vib, excite, instab, props
integer grad_calc
character*80 jobflow
integer ierr
integer n, str_trimlen
c---------------------------------------------------------------------------
c Determine the jobflow required for the combination of parameters.
c---------------------------------------------------------------------------
c print *,'ref, calc, dropmo, geom_opt, vib ',
c * ref, calc, dropmo, geom_opt, vib, excite
jobflow = 'UNDEFINED'
if (ref .eq. 0 .and.
* calc .eq. 0 .and.
* geom_opt .eq. 0 .and. vib .eq. 0) then
jobflow = 'SCF_RHF_ENERGY'
endif
if (ref .eq. 1 .and.
* calc .eq. 0 .and.
* geom_opt .eq. 0 .and. vib .eq. 0) then
jobflow = 'SCF_UHF_ENERGY'
endif
if (ref .eq. 0 .and.
* calc .eq. 0 .and.
* geom_opt .gt. 0) then
jobflow = 'SCF_RHF_GRADIENT'
endif
if (ref .eq. 1 .and.
* calc .eq. 0 .and.
* geom_opt .gt. 0) then
jobflow = 'SCF_UHF_GRADIENT'
endif
if (ref .eq. 0 .and.
* calc .eq. 0 .and.
* (geom_opt .eq. 0 .and. vib .eq. 1)) then
jobflow = 'SCF_RHF_HESSIAN' ! analytical hessian calc
endif
if (ref .eq. 0 .and.
* calc .eq. 0 .and.
* geom_opt .eq. 0 .and. vib .eq. 3) then
if (grad_calc .eq. 2) then
jobflow = 'SCF_RHF_ENERGY' ! numerical gradient calc
else
jobflow = 'SCF_RHF_GRADIENT' ! numerical hessian calc
endif
endif
if (ref .eq. 1 .and.
* calc .eq. 0 .and.
* (geom_opt .eq. 0 .and. vib .eq. 1)) then
jobflow = 'SCF_UHF_HESSIAN'
endif
if (ref .eq. 1 .and.
* calc .eq. 0 .and.
* (geom_opt .eq. 0 .and. vib .eq. 3)) then
if (grad_calc .eq. 2) then
jobflow = 'SCF_UHF_ENERGY'
else
jobflow = 'SCF_UHF_GRADIENT'
endif
endif
if (ref .eq. 0 .and.
* calc .eq. 1 .and.
* (geom_opt .eq. 0 .and. vib .eq. 1)) then
jobflow = 'MP2_RHF_HESSIAN'
endif
if (ref .eq. 0 .and.
* calc .eq. 1 .and.
* (geom_opt .eq. 0 .and. vib .eq. 3)) then
if (grad_calc .eq. 2) then
jobflow = 'MP2_RHF_ENERGY'
else
jobflow = 'MP2_RHF_GRADIENT'
endif
endif
if (ref .eq. 1 .and.
* calc .eq. 1 .and.
* (geom_opt .eq. 0 .and. vib .eq. 1)) then
jobflow = 'MP2_UHF_HESSIAN'
endif
if (ref .eq. 1 .and.
* calc .eq. 1 .and.
* (geom_opt .eq. 0 .and. vib .eq. 3)) then
if (grad_calc .eq. 2) then
jobflow = 'MP2_UHF_ENERGY'
else
jobflow = 'MP2_UHF_GRADIENT'
endif
endif
if (ref .eq. 0 .and.
* calc .eq. 1 .and.
* geom_opt .eq. 0 .and. vib .eq. 0) then
jobflow = 'MP2_RHF_ENERGY'
endif
if (ref .eq. 1 .and.
* calc .eq. 1 .and.
* geom_opt .eq. 0 .and. vib .eq. 0) then
jobflow = 'MP2_UHF_ENERGY'
endif
if (ref .eq. 0 .and.
* calc .eq. 1 .and.
* geom_opt .gt. 0) then
jobflow = 'MP2_RHF_GRADIENT'
endif
if (ref .eq. 1 .and.
* calc .eq. 1 .and.
* geom_opt .gt. 0) then
jobflow = 'MP2_UHF_GRADIENT'
endif
if (ref .eq. 0 .and.
* calc .eq. 6 .and.
* dropmo .eq. 0 .and.
* (geom_opt .eq. 0 .and. vib .eq. 0)) then
jobflow = 'LCCSD_RHF_ENERGY'
endif
if (ref .eq. 1 .and.
* calc .eq. 6 .and.
* dropmo .eq. 0 .and.
* (geom_opt .eq. 0 .and. vib .eq. 0)) then
jobflow = 'LCCSD_UHF_ENERGY'
endif
if (ref .eq. 0 .and.
* calc .eq. 6 .and.
* dropmo .ne. 0 .and.
* (geom_opt .eq. 0 .and. vib .eq. 0)) then
jobflow = 'LCCSD_RHF_DROPMO_ENERGY'
endif
if (ref .eq. 1 .and.
* calc .eq. 6 .and.
* dropmo .ne. 0 .and.
* (geom_opt .eq. 0 .and. vib .eq. 0)) then
jobflow = 'LCCSD_UHF_DROPMO_ENERGY'
endif
if (ref .eq. 0 .and.
* calc .eq. 6 .and.
* dropmo .eq. 0 .and.
* (geom_opt .gt. 0 .or. vib .eq. 3)) then
if (grad_calc .eq. 2) then
jobflow = 'LCCSD_RHF_ENERGY'
else
jobflow = 'LCCSD_RHF_GRADIENT'
endif
endif
if (ref .eq. 1 .and.
* calc .eq. 6 .and.
* dropmo .eq. 0 .and.
* (geom_opt .gt. 0 .or. vib .eq. 3)) then
if (grad_calc .eq. 2) then
jobflow = 'LCCSD_UHF_ENERGY'
else
jobflow = 'LCCSD_UHF_GRADIENT'
endif
endif
if (ref .eq. 0 .and.
* calc .eq. 6 .and.
* dropmo .ne. 0 .and.
* (geom_opt .gt. 0 .or. vib .eq. 3)) then
jobflow = 'LCCSD_RHF_DROPMO_GRADIENT'
endif
if (ref .eq. 1 .and.
* calc .eq. 6 .and.
* dropmo .ne. 0 .and.
* (geom_opt .gt. 0 .or. vib .eq. 3)) then
jobflow = 'LCCSD_UHF_DROPMO_GRADIENT'
endif
if (ref .eq. 0 .and.
* calc .eq. 10 .and.
* dropmo .eq. 0 .and.
* (geom_opt .eq. 0 .and. vib .eq. 0)) then
jobflow = 'CCSD_RHF_ENERGY'
endif
if (ref .eq. 1 .and.
* calc .eq. 10 .and.
* dropmo .eq. 0 .and.
* (geom_opt .eq. 0 .and. vib .eq. 0)) then
jobflow = 'CCSD_UHF_ENERGY'
endif
if (ref .eq. 0 .and.
* calc .eq. 10 .and.
* dropmo .ne. 0 .and.
* (geom_opt .eq. 0 .and. vib .eq. 0)) then
jobflow = 'CCSD_RHF_DROPMO_ENERGY'
endif
if (ref .eq. 1 .and.
* calc .eq. 10 .and.
* dropmo .ne. 0 .and.
* (geom_opt .eq. 0 .and. vib .eq. 0)) then
jobflow = 'CCSD_UHF_DROPMO_ENERGY'
endif
if (ref .eq. 0 .and.
* calc .eq. 10 .and.
* dropmo .eq. 0 .and.
* (geom_opt .gt. 0 .or. vib .eq. 3)) then
if (grad_calc .eq. 2) then
jobflow = 'CCSD_RHF_ENERGY'
else
jobflow = 'CCSD_RHF_GRADIENT'
endif
endif
if (ref .eq. 1 .and.
* calc .eq. 10 .and.
* dropmo .eq. 0 .and.
* (geom_opt .gt. 0 .or. vib .eq. 3)) then
if (grad_calc .eq. 2) then
jobflow = 'CCSD_UHF_ENERGY'
else
jobflow = 'CCSD_UHF_GRADIENT'
endif
endif
if (ref .eq. 0 .and.
* calc .eq. 10 .and.
* dropmo .ne. 0 .and.
* (geom_opt .gt. 0 .or. vib .eq. 3)) then
if (grad_calc .eq. 2) then
jobflow = 'CCSD_RHF_DROPMO_ENERGY'
else
jobflow = 'CCSD_RHF_DROPMO_GRADIENT'
endif
endif
if (ref .eq. 1 .and.
* calc .eq. 10 .and.
* dropmo .ne. 0 .and.
* (geom_opt .gt. 0 .or. vib .eq. 3)) then
if (grad_calc .eq. 2) then
jobflow = 'CCSD_UHF_DROPMO_GRADIENT'
else
jobflow = 'CCSD_UHF_DROPMO_GRADIENT'
endif
endif
if (ref .eq. 0 .and.
* calc .eq. 22 .and.
* dropmo .eq. 0 .and.
* (geom_opt .eq. 0 .and. vib .eq. 0)) then
jobflow = 'CCSD_RHF_TRIPLES_ENERGY'
endif
if (ref .eq. 1 .and.
* calc .eq. 22 .and.
* dropmo .eq. 0 .and.
* (geom_opt .eq. 0 .and. vib .eq. 0)) then
jobflow = 'CCSD_UHF_TRIPLES_ENERGY'
endif
if (ref .eq. 0 .and.
* calc .eq. 22 .and.
* dropmo .ne. 0 .and.
* (geom_opt .eq. 0 .and. vib .eq. 0)) then
jobflow = 'CCSD_RHF_DROPMO_TRIPLES_ENERGY'
endif
if (ref .eq. 1 .and.
* calc .eq. 22 .and.
* dropmo .ne. 0 .and.
* (geom_opt .eq. 0 .and. vib .eq. 0)) then
jobflow = 'CCSD_UHF_DROPMO_TRIPLES_ENERGY'
endif
n = str_trimlen(jobflow)
if (instab .gt. 0) jobflow((n+1):(n+7)) = '_INSTAB'
if (excite .eq. 3) then
if (ref .eq. 0 .and.
* calc .eq. 10 .and.
* dropmo .eq. 0) then
jobflow = 'EOM_RHF_CCSD_ENERGY'
endif
if (ref .eq. 0 .and.
* calc .eq. 10 .and.
* dropmo .ne. 0) then
jobflow = 'EOM_RHF_CCSD_DROPMO_ENERGY'
endif
if (ref .eq. 1 .and.
* calc .eq. 10 .and.
* dropmo .eq. 0) then
jobflow = 'EOM_UHF_CCSD_ENERGY'
endif
if (ref .eq. 1 .and.
* calc .eq. 10 .and.
* dropmo .ne. 0) then
jobflow = 'EOM_UHF_CCSD_DROPMO_ENERGY'
endif
C
C Watson
C
if (ref .eq. 0 .and.
* calc .eq. 10 .and.
* dropmo .eq. 0 .and.
* props .eq. 1) then
jobflow = 'EOM_RHF_CCSD_DENS_ENERGY'
endif
if (ref .eq. 1 .and.
* calc .eq. 10 .and.
* dropmo .eq. 0 .and.
* props .eq. 1) then
jobflow = 'EOM_UHF_CCSD_DENS_ENERGY'
endif
C
C Watson
C
endif
n = str_trimlen(jobflow)
print *,'Using Default jobflow = ',jobflow(1:n)
call find_default_jobflow(jobflow(1:n), ierr)
if (ierr .eq. 0) then
call write_default_jobflow(22, jobflow(1:n))
else
print *,'Error: Cannot find jobflow ',jobflow(1:n),
* ' in default_jobflows file.'
call abort_job()
endif
return
end
subroutine find_default_jobflow(jobflow, ierr)
c---------------------------------------------------------------------------
c Position default_jobfiles file to desired jobflow. ierr > 0 indicates
c the jobflow was not found.
c---------------------------------------------------------------------------
implicit none
character*(*) jobflow
integer ierr
character*256 fn, envvar
character*80 line
integer iunit, ios, lenenv, n, str_trimlen
c--------------------------------------------------------------------------
c Check for existence of $ACES_EXE_PATH/sial_config
c--------------------------------------------------------------------------
iunit = 12
call c_getenv('ACES_EXE_PATH'//char(0), envvar, lenenv, ierr)
if (ierr .eq. 0) then
fn = envvar(1:lenenv) // '/sio/default_jobflows'
open (unit=iunit, file = fn, status = 'OLD',
* err=600, iostat = ios)
else
c--------------------------------------------------------------------------
c Check for existence of /usr/lib/aces3/sio/sial_config
c--------------------------------------------------------------------------
fn = '/usr/lib/aces3/sio/default_jobflows'
open (unit=iunit, file = fn, status = 'OLD',
* err=600, iostat = ios)
endif
100 continue
c---------------------------------------------------------------------------
c Read each line, checking for JOBFLOW statements.
c---------------------------------------------------------------------------
read (iunit, '(A80)', end = 200) line
if (line(1:7) .eq. 'JOBFLOW') then
n = str_trimlen(line)
if (line(9:n) .eq. jobflow) then
c---------------------------------------------------------------------------
c The jobflow name matches, we have found it.
c---------------------------------------------------------------------------
ierr = 0
return
endif
endif
go to 100
200 continue
ierr = 1
return
600 continue
ierr = 2
print *,'Error: Could not open file: ',fn
return
end
subroutine write_default_jobflow(iunit, jobflow)
c---------------------------------------------------------------------------
c Reads data until an "ENDJOBFLOW" is reached. Writes the filenames to
c the ZMAT.AUTO file.
c---------------------------------------------------------------------------
implicit none
integer iunit, n, str_trimlen
character*(*) jobflow
character*80 line , pline
100 continue
read (12, '(A80)', end=200) line
n = str_trimlen(line)
if (line(1:10) .eq. 'ENDJOBFLOW') then
close(12)
return
endif
pline = 'SIAL_PROGRAM=' // line(1:n)
write(iunit, 9000) pline
go to 100
200 continue
print *,'Error: Missing ENDJOBFLOW statement for jobflow ',
* jobflow
call abort_job()
9000 format(a80)
return
end
|
