#!/bin/csh -f
unalias rm

set running = ".running.$$.`hostname`.`date +%d%m%H%M%S`"
echo $$ >$running
onintr clear
alias error	'echo ">>> ($name) \!* -> exit"; goto error'

set name	= $0		#full name of script-file
set bin		= $name:h	#default directory for WIEN-executables
if !(-d $bin) set bin = .
set name	= $name:t

set def 	= def		#def-file
set tmp		= ( )		#tmp-files, to be deleted before exit
set log		= :log		#log-file
set t		= time		#
set updn			# spinpolarization switch
set dnup	= 'dn'		# spinpolarization switch
set clmtype     = 'clmval'      # for density calculations (used in 3ddens)
set spin=1                      # for -it in lapw1
#set ne_it=1.1                   # for -it in lapw1
set emin=-999.0                 # for -emin XX   in lapw2
set emax=999.0                  # for -all XX YY in lapw2
set settol=0.00001              # tol parameter for sgroup
set wf=0                        # wplot: WF to plot (0 = read from file)
set sc				# semicore-switch
set so				# spinorbit-switch
set sodum			# spinorbit-switch
#set cmplx
set cmplx1
set cmplx2
set para                        # parallel execution 
set dopara                        # parallel execution 
set sel                         # standard vector file in lapw7
set band1                       # regular run in lapw1
set eece                       
set grr
set lcore                       
set hf
set diaghf
set modehf
set nonself
set newklist
set redklist
set vnonloc
set nmrhf
set scratchnmrhf
set gw
set dispersion
set ending
set ending3
set ending4
set testmsr
set testmsr1
set gllb
unset enefile
unset orb                      # LDA+U in lapw1
unset nmat_only                 # determines matrixsize in lapw1
unset iter                      # iterative diagonalization
unset nohns                     # without HNS in lapw1
unset qtl                       # regular run in lapw2
unset alm                       # writes alm in lapw2
unset almd                       # charge calculation from dmft densmat in lapw2
unset qdmft                     # charge calculation from dmft densmat in lapw2
unset sigma                      # regular run in lstart
unset band                       # regular run in lapw2
unset fermi                     # regular run in lapw2
unset efg                       # regular run in lapw2
unset emin1                       # regular run in lapw2
unset emax1                     # regular run in lapw2
unset eece1                     # regular run in lapw2
unset updn1                     # regular run in lapw2
unset command			#command
unset file			#file-head
unset deffile_only		#create just def file
unset fftstop			#for dstart	
unset vresp			#for lapw2
unset help_files 		#for lapw2
unset super                     # for dstart, creates new.clmsum
unset rxes                      # for tetra, uses rxes-weight file
unset rxesw                     # for tetra, writes rxes-weight file
unset xspec                     # for broadening
unset delta
unset copy
unset txt                       
set readHinv
unset writeHinv                  
unset in1orig
unset fbz                       # for kgen, generates full BZ mesh
unset make_inq                  # for qtl, construct case.inq from case.innes
unset Rsum                      #for RMTCheck
unset nmr
unset writehs
unset efermi
unset half                      # for LDA-half
unset half_ref
set scratch =                   #eg: /scr1/pblaha/   for vectors, help-files,
set scratchstring =
unset lom10                     # JH


if ( $?SCRATCH && $SCRATCH != '') then
  set scratch=`echo $SCRATCH  | sed -e 's/\/$//'`/ # we are afraid
				# different settings in different 
				# computing centers
			        #use global variable for scratch if set
endif
set argv1=($argv)

while ($#argv)
  switch ($1)
  case -f:
    shift; set file = $1
    shift; breaksw
  case -h:
  case -H: 
    set help
    shift; breaksw
  case -[t|T]:
    set t
    shift; breaksw
  case -up:
    set spin=2
    set updn = 'up'
    set dnup = 'dn'
    if ( $clmtype == 'clmsum' ) set clmtype = 'clm'
    shift; breaksw
  case -dn:
    set spin=2;set updn1
    set updn = 'dn'
    set dnup = 'up'
    if ( $clmtype == 'clmsum' ) set clmtype = 'clm'
    shift; breaksw
  case -ud:
    set ud = 'ud'
    set updn = 'up'
    shift; breaksw
  case -tot:
    set clmtype = 'clmsum'
    if ( $updn == 'up' || $updn == 'dn' ) set clmtype = 'clm'
  shift; breaksw
  case -val:
    set clmtype = 'clmval'
  shift; breaksw
  case -pot:
    set clmtype = 'vtotal'
  shift; breaksw
  case -coulomb:
    set clmtype = 'vcoul'
  shift; breaksw
  case -exchange:
    set clmtype = 'r2v'
  shift; breaksw
  case -halfr2v:
    set clmtype = 'r2v_half'
  shift; breaksw
  case -sc:
    set sc = 's'
    shift; breaksw
  case -d:
    set deffile_only
    shift; breaksw
  case -fft:
    set fftstop
    shift; breaksw
  case -c:
    set cmplx = c
    set cmplx2='-c'
    shift; breaksw
  case -[p|P]
    set para = para
    shift; breaksw
  case -it:
    set iter
    shift; breaksw	
  case -noHinv:
    set iter
    unset readHinv                  
    shift; breaksw	
  case -noHinv0:
    set iter
    unset readHinv
    set writeHinv                  
    shift; breaksw	
#  case -ne_it:
#    shift;set ne_it=$1
#    shift; breaksw  
  case -emin:
    shift;set emin=$1;set emin1
    set testreal=`echo $emin | grep "\." `
    if($#testreal == 0) set emin=${emin}.
    shift; breaksw  
  case -emax:
    shift;set emax=$1;set emax1
    shift; breaksw  
  case -all:
    shift;set emin=$1;set emin1
    set testreal=`echo $emin | grep "\." `
    if($#testreal == 0) set emin=${emin}.
    shift;set emax=$1;set emax1
    set testreal=`echo $emax | grep "\." `
    if($#testreal == 0) set emax=${emax}.
    shift; breaksw  
  case -help_files:
    set help_files
    shift; breaksw	
  case -vresp:
    set vresp
    shift; breaksw	
  case -eece:
    set eece=eece;set eece1
    shift; breaksw	
  case -grr:
    set grr=grr
    shift; breaksw	
  case -orb:
    set orb
    shift; breaksw	
  case -nmat_only:
    set nmat_only
    shift; breaksw	
  case -nohns:
    set nohns
    shift; breaksw	
  case -enefile:
    set enefile
    shift; breaksw	
  case -rxes:
    set rxes
    shift; breaksw	
  case -rxesw:
    set rxesw
    shift;set rxese1 = $1
    shift;set rxese2 = $1
    shift; breaksw	
  case -so:
    set so = 'so'
    set sodum = 'dum'
    set cmplx = c
    set cmplx2='-c'
    shift; breaksw
  case -in1orig:
    set in1orig
    shift; breaksw
  case -band:
    set band
    set band1='_band'
    shift; breaksw
  case -qtl:
#    set help_files
    set qtl
    shift; breaksw
  case -alm:
    set alm
    shift; breaksw
  case -almd:
    set almd
    shift; breaksw
  case -qdmft:
# ??    set help_files
    set qdmft
    shift; breaksw
  case -fbz:
    set fbz
    shift; breaksw
  case -sigma:
    set sigma
    shift; breaksw
  case -efg:
    set efg
    shift; breaksw
  case -hf:
    set hf = 'hf'
    shift; breaksw
  case -diaghf:
    set diaghf = 'diaghf'
    shift; breaksw
  case -mode1:
    set modehf = 'mode1'
    shift; breaksw
  case -mode2:
    set modehf = 'mode2'
    shift; breaksw
  case -mode3:
    set modehf = 'mode3'
    shift; breaksw
  case -nonself:
    set nonself = 'nonself'
    shift; breaksw
  case -newklist:
    set newklist = 'newklist'
    shift; breaksw
  case -redklist:
    set redklist = 'redklist'
    shift; breaksw
  case -slater:
    set vnonloc = 'slater'
    shift; breaksw
  case -kli:
    set vnonloc = 'kli'
    shift; breaksw
  case -nmrhf:
    set nmrhf = 'nmrhf'
    shift; breaksw
  case -gw:
    set gw = 'gw'
    shift; breaksw
  case -lom10:                        # JH
    set lom10; shift; breaksw         # JH 

  case -dftd3:
    set dispersion = 'dftd3'
    shift; breaksw
  case -nlvdw:
    set dispersion = 'nlvdw'
    shift; breaksw
  case -gllb:
    set gllb = 'gllb'
    shift; breaksw
  case -deltagllb:
    set gllb = 'deltagllb'
    shift; breaksw
  case -sel:
    set sel = f
    shift; breaksw
  case -fermi:
    set fermi
    shift; breaksw  
  case -super:
    set super
    shift; breaksw  
  case -settol:
    shift;set settol = $1
    shift; breaksw  
  case -delta:
    set delta
    shift; breaksw  
  case -lcore:
    set lcore=lcore
    shift; breaksw  
  case -copy:
    set copy
    shift; breaksw  
  case -telnes:             #Kevin Jorissen
    set make_inq
    shift; breaksw
  case -nmr:
    set nmr
    shift; breaksw
   case -writehs:     
    set writehs 
    shift; breaksw     
  case -sum
    set Rsum
    shift; breaksw      
  case -txt
    set txt
    shift; breaksw      
  case -xspec
    set xspec
    shift; breaksw      
  case -scratch:
    shift;set scratch = $1
    set ncar=`echo $scratch |wc -m`
    @ ncar --
    set lcar=`echo $scratch | cut -c$ncar`
    if("$lcar" != '/' ) set scratch=`echo "${scratch}/"`
    set scratchstring="-scratch $scratch"
    if ( "$scratch" == "./" ) then
        set scratch=
        set scratchstring=
    else if(! -e "$scratch" ) then
        mkdir -p $scratch
    endif
    setenv SCRATCH $scratch
    shift; breaksw
  case -half:                   # jdoumont: added for LDA-half
    set half
        shift; breaksw
## w2w stuff ##
  case -pp:			# passed on to Wannier90
    shift; breaksw
  case -wf:
    shift; set wf = $1
    shift; breaksw
  case -efermi:
    shift; set efermi = $1
    shift; breaksw
## w2w end ##
  default:
    set optiontest = `echo $1|cut -c1`
    if ( "$optiontest" == '-' ) then
        echo "error in your arguments:  $1   is not a valid option"
        exit(3)
    endif
    set command = $1
    shift; breaksw
  endsw
end

if ($hf == hf) then
  set scratch=
  set scratchstring=
  setenv SCRATCH $scratch
endif

continue:

if !($?file) then 
set file    = `pwd`
set file    = $file:t		#tail of file-names
endif

if ( $?help ) goto help

if (! -e $file.struct) touch $file.struct
set cmplx1=`cut -b -6 $file.struct |awk 'BEGIN{c="c"};{if ($0 == "-1 0 0") {getline; {if ($0 == " 0-1 0"){getline; {if ($0 == " 0 0-1"){c= ""}}}}}};END{print c}'` 
if !($?cmplx) then
  set cmplx=$cmplx1
  if($cmplx == c ) set cmplx2='-c'
endif


if !($?command) then
  error no command
endif

if ($command == lapw1c) then
  set cmplx = c
  set command = lapw1
else if ($command == lapw1it) then
  set iter
  set command = lapw1
else if ($command == lapw1itc) then
  set cmplx = c
  set iter
  set command = lapw1
else if ($command == lapw2c) then
  set cmplx = c
  set command = lapw2
else if ($command == hfc) then
  set cmplx = c
  set command = hf
else if ($command == lapwdmc) then
  set cmplx = c
  set command = lapwdm
else if ($command == dmatc) then
  set cmplx = c
  set command = dmat
else if ($command == filtvecc) then
  set cmplx = c
  set command = filtvec
else if ($command == lapw7c) then
  set cmplx = c
  set command = lapw7
else if ($command == lapw5c) then
  set cmplx = c
  set command = lapw5
else if ($command == spinorbitc) then
  set cmplx = c
  set command = spinorbit
else if ($command == opticc) then
  set cmplx = c
  set command = optic
else if ($command == w2wc) then
  set cmplx = c
  set command = w2w
endif
else if ($command == wplotc) then
  set cmplx = c
  set command = wplot
endif

#echo "`date`> ($name) $command $argv1[2-]" >> $log
echo "`date`> ($name) $argv1" >> $log

set def	= $updn$command$sc.def
#touch $def

switch ($command)

case lcore:
set exe = lcore
cat << theend > $def
 5,'$file.inc',         'old',    'formatted',0
 6,'$file.outputc$updn','unknown','formatted',0
 8,'$file.vsp$updn',    'old',    'formatted',0
 9,'$file.clmcor$updn', 'unknown','formatted',0
19,'$file.vns$updn',    'unknown','formatted',0
20,'$file.struct',      'old',    'formatted',0         
21,'$file.scfc$updn',   'unknown','formatted',0
28,'$file.vrespcor$updn',   'unknown','formatted',0
29,'$file.corewf$updn',   'unknown','formatted',0
67,'$file.lcorepot$updn',   'unknown','formatted',0
83,'$file.rsplcore$updn',   'unknown','formatted',0
theend
if ($gllb == gllb) then
  echo "35,'$file.gllb','unknown','formatted',0" >>$def
  echo "37,'$file.scf2$updn','unknown','formatted',0" >>$def
else if ($gllb == deltagllb) then
  echo "36,'$file.gllb','unknown','formatted',0" >>$def
  echo "37,'$file.scf2$updn','unknown','formatted',0" >>$def
endif
breaksw

# jdoumont added switches for LDA-half
case dstart:
if (-e .machines && ! -z .machines) then
    set omp_threads=`grep omp_dstart: .machines | grep -v '#' | sed 's/omp_dstart://' | tail -n1`
    if ("$omp_threads" != '') then
        setenv OMP_NUM_THREADS $omp_threads
    else
        set omp_threads=`grep omp_global: .machines | grep -v '#' | sed 's/omp_global://' | tail -n1`
        if("$omp_threads" != '') setenv OMP_NUM_THREADS $omp_threads
    endif
endif
if (! $?OMP_NUM_THREADS ) setenv OMP_NUM_THREADS 1
set exe = dstart$para
set dopara = 1
if (($updn == '') || ($updn == 'up')) then
  set ending1 = 'up'
  set ending2 = ''
else
  set ending1 = 'dn'
  set ending2 = 'dn'
endif
cat << theend > $def
 6,'$file.outputd$updn','unknown','formatted',0
13,'$file.in0_std','unknown',    'formatted',0
14,'$file.in0','old',    'formatted',0
15,'$file.in2$cmplx',   'old',    'formatted',0
17,'$file.in1$cmplx',   'old',    'formatted',0
16,'$file.test',        'unknown','formatted',0
20,'$file.struct',      'old',    'formatted',0
theend


if($?half) then
  echo "19, '$file.inpd',               'old',    'formatted',0">>$def
  echo "81,'$file.pot${ending1}',    'old',    'formatted',0">>$def
  echo "82,'$file.pot${ending1}_half',    'old',    'formatted',0">>$def
  echo "51,'$file.r2v_half${ending2}',    'unknown','formatted',0">>$def
else
  echo "81,'$file.rsp$lcore$updn',    'old',    'formatted',0">>$def
  if ($updn == '') then
    if ($?super) then
      echo "51,'new_super.clmsum',    'unknown','formatted',0">>$def
    else if ($lcore == 'lcore') then
      echo "51,'$file.clmsc',    'unknown','formatted',0">>$def
    else
      echo "51,'$file.clmsum',    'unknown','formatted',0">>$def
    endif
  else
    if ($?super) then
      echo "51,'new_super.clm$updn',    'unknown','formatted',0">>$def
    else if($lcore == 'lcore') then
      echo "51,'$file.clmsc$updn',    'unknown','formatted',0">>$def
    else
      echo "51,'$file.clm$updn',    'unknown','formatted',0">>$def
    endif
  endif
endif

if ($?fftstop) then
echo " 4,'$file.fftstop',  'unknown','formatted',0">>$def
endif
breaksw

case kgen:
set exe = kgen
cat << theend > $def
 8,'$file.klist',     'unknown','formatted',0    
15,'$file.kgen',      'unknown','formatted',0      
66,'$file.outputkgen','unknown','formatted',0
theend
if ( $hf == 'hf' ) echo "10,'$file.outputkgenhf','unknown','formatted',0" >>$def
if ($?fbz)         echo "22,'$file.fbz',      'unknown','formatted',0" >>$def
if ($so == so ) then
  if (-e $file.ksym && ! -z $file.ksym) then
    echo "20,'$file.ksym',      'old','formatted',0" >>$def
  else
    echo "$file.ksym not present, using $file.struct because inversion is present"
    echo "20,'$file.struct',    'old','formatted',0" >>$def   
  endif
else
  echo "20,'$file.struct',    'old','formatted',0" >>$def   
endif
breaksw

case lapw0:
if (-e .machines && ! -z .machines) then
    set omp_threads=`grep omp_lapw0: .machines | grep -v '#' | sed 's/omp_lapw0://' | tail -n1`
    if ("$omp_threads" != '') then
        setenv OMP_NUM_THREADS $omp_threads
    else
        set omp_threads=`grep omp_global: .machines | grep -v '#' | sed 's/omp_global://' | tail -n1`
        if("$omp_threads" != '') setenv OMP_NUM_THREADS $omp_threads
    endif
endif
if (! $?OMP_NUM_THREADS ) setenv OMP_NUM_THREADS 1
set exe = lapw0$para
set dopara = 1
set tmp = ($file.poissn $file.r2v $file.vcoul)
if (-e $file.clmup &&  ! -z $file.clmup) then
    set updn = 'up'
endif
set endup = 'up'
set endvup = 'up'
if ($eece == 'eece') then
    set endup = 'valupeece'
    set endvup = 'valup'
endif
set enddn = 'dn'
set endvdn = 'dn'
if ($eece == 'eece') then
    set enddn = 'valdneece'
    set endvdn = 'valdn'
endif
set grr2
if ($grr == 'grr') then
    set grr2 = '_grr'
endif
echo "dynamical mixing for mbj from greed of *scfm" >$file.mbjmix
if(-e $file.scfm ) grep :MIX $file.scfm  >> $file.mbjmix
cat << theend > $def
 3,'$file.rhopw',   'unknown','formatted',0
 4,'$file.inm',     'unknown','formatted',0
 5,'$file.in0$grr2$eece',     'old',    'formatted',0
 6,'$file.output0$grr2', 'unknown','formatted',0
 7,'$file.vorbup',  'unknown','formatted',0
 8,'$file.clmsum',  'old',    'formatted',0
 9,'$file.vtotal$grr2',  'unknown','formatted',0
10,'$file.vcoul$grr2',   'unknown','formatted',0
11,'$file.r2v$grr2',     'unknown','formatted',0
12,'$file.clm$endup',   'unknown','formatted',0
13,'$file.clm$enddn',   'unknown','formatted',0
14,'$file.mbjmix',     'unknown','formatted',0
16,'$file.vsp$grr2$updn','unknown','formatted',0
17,'$file.vsp${grr2}dn',   'unknown','formatted',0
18,'$file.vns$grr2$updn','unknown','formatted',0
19,'$file.vns${grr2}dn',   'unknown','formatted',0
20,'$file.struct',  'old',    'formatted',0         
21,'$file.scf0$grr2',    'unknown','formatted',0
28,'$file.vrespsum','unknown','formatted',0
29,'$file.vresp$endvup', 'unknown','formatted',0
30,'$file.vresp$endvdn', 'unknown','formatted',0
50,'$file.eeceup', 'unknown','formatted',0
51,'$file.eecedn', 'unknown','formatted',0
62,'$file.grr',    'unknown','formatted',0
63,'$WIENROOT/SRC_lapw0/xc_funcs.h','unknown','formatted',0
64,'$file.r2v_nonloc',     'unknown','formatted',0
theend
if ($grr == '') then
  echo "61,'$file.in0abp',     'unknown','formatted',0" >>$def
else if ($grr == 'grr') then
  echo "60,'$file.inhf',   'unknown','formatted',0" >>$def
  echo "61,'$file.in0xy',  'unknown','formatted',0" >>$def
endif
if ($dispersion == 'nlvdw') then
  echo "65,'$file.innlvdw',   'old','formatted',0" >>$def
  echo "66,'$file.r2v_nlvdw',   'unknown','formatted',0" >>$def
endif
if ($?half) then
  echo "69,'$file.r2v_half',   'unknown','formatted',0" >>$def
endif

breaksw

case nlvdw: 
if (-e .machines && ! -z .machines) then
    set omp_threads=`grep omp_nlvdw: .machines | grep -v '#' | sed 's/omp_nlvdw://' | tail -n1`
    if ("$omp_threads" != '') then
        setenv OMP_NUM_THREADS $omp_threads
    else
        set omp_threads=`grep omp_global: .machines | grep -v '#' | sed 's/omp_global://' | tail -n1`
        if("$omp_threads" != '') setenv OMP_NUM_THREADS $omp_threads
    endif
endif
if (! $?OMP_NUM_THREADS ) setenv OMP_NUM_THREADS 1
set exe = nlvdw$para
set dopara = 1
cat << theend > $def
 5,'$file.innlvdw',  'old',    'formatted',0
 6,'$file.outputnlvdw',  'unknown',    'formatted',0
 7,'$file.in2$cmplx',   'unknown',    'formatted',0
 8,'$file.clmsum',  'unknown',    'formatted',0
10,'$file.r2v_nlvdw',  'unknown',    'formatted',0
20,'$file.struct',  'old',    'formatted',0
21,'$file.scfnlvdw', 'unknown', 'formatted', 0   
40,'$WIENROOT/SRC_nlvdw/vdW_kernel_table',  'old',    'formatted',0
41,'$WIENROOT/SRC_nlvdw/rVV10_kernel_table',  'old',    'formatted',0
theend

breaksw

case lapw1:
if (-e .machines && ! -z .machines) then
    set omp_threads=`grep omp_lapw1: .machines | grep -v '#' | sed 's/omp_lapw1://' | tail -n1`
    if ("$omp_threads" != '') then
        setenv OMP_NUM_THREADS $omp_threads
    else
        set omp_threads=`grep omp_global: .machines | grep -v '#' | sed 's/omp_global://' | tail -n1`
        if("$omp_threads" != '') setenv OMP_NUM_THREADS $omp_threads
    endif
endif
if (! $?OMP_NUM_THREADS ) setenv OMP_NUM_THREADS 1
#if ($?band) then
#  set old="`head -1 $file.in1$cmplx |cut -c1-5`"
#  cp $file.in1$cmplx .oldin1
#  sed "s/UNIT:./UNIT:5/" .oldin1 >$file.in1$cmplx
#endif
set exe = $command$cmplx$para
if($?lom10) set exe=${exe}_lom10          # JH

set dopara = 1
set nmat_string
if ($?nmat_only) set nmat_string='_nmat_only'
#if ($?iter) then
#  set ne=`head -2 $file.in2$cmplx |tail -1 `
#  set ne1=`echo "$ne[2] * $ne_it / $spin + 5 " | bc`
#  echo $ne1 > $file.ne_it
#endif
cat << theend > $def
 4,'$file.klist$sc${band1}',          'unknown','formatted',0
 5,'$file.in1$cmplx$sc',   'old',    'formatted',0
 6,'$file.output1$sc$updn$nmat_string','unknown','formatted',0
10,'${scratch}$file.vector$sc$updn$nmat_string', 'unknown','unformatted',9000
11,'$file.energy$sc$updn$nmat_string', 'unknown','formatted',0
18,'$file.vsp$updn',       'old',    'formatted',0
19,'$file.vns$updn',       'unknown','formatted',0
20,'$file.struct',         'old',    'formatted',0
21,'$file.scf1$sc$updn$nmat_string',   'unknown','formatted',0
55,'$file.vec',            'unknown','formatted',0
71,'$file.nsh$sc$updn$nmat_string',    'unknown','unformatted',0
theend
if ($?orb) echo " 7,'$file.vorb$updn'     ,'unknown','formatted',0" >> $def
if ($?nmat_only) echo "72,'$file.nmat_only'     ,'unknown','formatted',0" >> $def
if ($?iter) then
  echo "98,'${scratch}$file.vector$sc$updn.old', 'unknown','unformatted',9000" >> $def
  if($?readHinv) then
    echo "200,'${scratch}$file.storeHinv$sc$updn$nmat_string', 'unknown','unformatted',9000" >> $def
  else
    echo "200,'${scratch}$file.storeHinv$sc$updn$nmat_string', 'replace','unformatted',9000" >> $def
    if($?writeHinv) then
      echo "201,'${scratch}$file.storeHinv$sc$updn$nmat_string', 'unknown','unformatted',9000" >> $def
    endif
  endif
else
  echo "200,'${scratch}$file.storeHinv$sc$updn$nmat_string', 'replace','unformatted',9000" >> $def
endif
if ($?nohns) echo "97,'${scratch}$file.nohns', 'unknown','formatted',9000" >> $def
if ($?writehs) then
   echo "12,'${scratch}$file.ham', 'unknown','unformatted',0" >> $def
endif
if ($?nmr) then
   echo "3,'$file.qvec', 'unknown','formatted',0" >> $def
endif

breaksw

case lapw2:
if (-e .machines && ! -z .machines) then
    set omp_threads=`grep omp_lapw2: .machines | grep -v '#' | sed 's/omp_lapw2://' | tail -n1`
    if ("$omp_threads" != '') then
        setenv OMP_NUM_THREADS $omp_threads
    else
        set omp_threads=`grep omp_global: .machines | grep -v '#' | sed 's/omp_global://' | tail -n1`
        if("$omp_threads" != '') setenv OMP_NUM_THREADS $omp_threads
    endif
endif
if (! $?OMP_NUM_THREADS ) setenv OMP_NUM_THREADS 1
#rm -f .oldin2 
rm -f .oldin2a
if(-e .oldin2) echo "WARNING: .oldin2 file exists, probably from spin-up or a previous crash"
if ($?band) then
#  set old="`head -1 $file.in2$cmplx |cut -c1-5`"
  if(! -e .oldin2) cp $file.in2$cmplx .oldin2
  sed "3s/^...../ROOT /" .oldin2 >.oldin2t
  sed "1s/^...../QTL  /" .oldin2t >$file.in2$cmplx
  rm .oldin2t
  unset qtl
endif
if ($?qtl) then
  if ($?orb) then
      echo 'ERROR: -qtl and -orb switches are not compatible'
      echo 'When calculating qtls, dont use -orb in lapw2'
      exit (9)
  endif
#  set old="`head -1 $file.in2$cmplx |cut -c1-5`"
  if(! -e .oldin2) cp $file.in2$cmplx .oldin2
  sed "1s/^...../QTL  /" .oldin2 >$file.in2$cmplx
endif
if ($?alm) then
#  set old="`head -1 $file.in2$cmplx |cut -c1-5`"
  if(! -e .oldin2) cp $file.in2$cmplx .oldin2
  sed "1s/^...../ALM  /" .oldin2 >$file.in2$cmplx
endif
if ($?almd) then
#  set old="`head -1 $file.in2$cmplx |cut -c1-5`"
  if(! -e .oldin2) cp $file.in2$cmplx .oldin2
  sed "1s/^...../ALMD /" $file.in2$cmplx > .oldin2_int
  mv .oldin2_int $file.in2$cmplx
endif
if ($?qdmft) then
#  set old="`head -1 $file.in2$cmplx |cut -c1-5`"
  if(! -e .oldin2) cp $file.in2$cmplx .oldin2
  sed "1s/^...../QDMFT/" .oldin2 >$file.in2$cmplx
endif
if ($?efg) then
#  set old="`head -1 $file.in2$cmplx |cut -c1-5`"
  if(! -e .oldin2) cp $file.in2$cmplx .oldin2
  sed "1s/^...../EFG  /" .oldin2 >$file.in2$cmplx
endif
if ($?fermi) then
#  set old="`head -1 $file.in2$cmplx |cut -c1-5`"
  if(! -e .oldin2) cp $file.in2$cmplx .oldin2
  sed "1s/^...../FERMI/" .oldin2 >$file.in2$cmplx
endif
if ($?emin1) then
  set old1=`head -2 $file.in2$cmplx |tail -1`
  if(! -e .oldin2) cp $file.in2$cmplx .oldin2
  cp $file.in2$cmplx .oldin2a
  sed "2s/$old1[1]/$emin/" .oldin2a >$file.in2$cmplx
  if ($?emax1) then
    cp $file.in2$cmplx .oldin2a
    set old2=`head -3 $file.in2$cmplx |tail -1`
    sed "3s/^...../ALL  /" .oldin2a >$file.in2$cmplx
    cp $file.in2$cmplx .oldin2a
    sed "3s/$old2[2]/$emax/" .oldin2a >$file.in2$cmplx
    rm .oldin2a
  endif
endif
set exe = $command$cmplx$para
set dopara = 1
set ending = 'val'
if ($sc == 's') set ending = 'sc'
if (($hf == hf) && ($redklist == 'redklist')) then
  set ending3 = '_ribz'
  set ending4 = '_rbz'
endif
if ($sodum != 'dum') then
  set sodum=$dnup
endif
cat << theend > $def
 2,'$file.nsh$sc$updn',    'unknown','unformatted',0
 3,'$file.in1$cmplx1$sc',   'unknown','formatted',0
 4,'$file.inso',           'unknown','formatted',0
 5,'$file.in2$cmplx$sc$eece',   'old',    'formatted',0
 6,'$file.output2$sc$hf$updn$eece','unknown','formatted',0
 7,'$file.vorb$updn','unknown','formatted',0
 8,'$file.clm$ending$updn$eece','unknown','formatted',0
10,'${scratch}$file.vector$sc$hf$so$updn', 'unknown','unformatted',9000
13,'$file.recprlist',      'unknown','unformatted',9000
14,'$file.kgen$sc$ending3',        'unknown','formatted',0
16,'$file.qtl$updn',       'unknown','formatted',0
17,'$file.weightaver$so$updn','unknown','formatted',0
18,'$file.vsp$updn',       'old',    'formatted',0
19,'$file.vns$updn',       'unknown','formatted',0
20,'$file.struct',         'old',    'formatted',0
21,'$file.scf2$sc$hf$updn','unknown','formatted',0
922,'$file.rotlm',   'unknown',    'formatted',0
23,'$file.radwf$updn',   'unknown',    'formatted',0
26,'$file.weight$sc$hf$updn$ending4',   'unknown','formatted',0
27,'$file.weight$sc$hf$dnup$ending4',   'unknown','formatted',0
29,'$file.energy$sc$hf$sodum$ending4','unknown','formatted',0
30,'$file.energy$sc$hf$so$updn$ending4', 'unknown','formatted',0
32,'$file.qdmft$updn',   'unknown',    'formatted',0
34,'$file.oubwin$updn',   'unknown',    'formatted',0
231,'$file.dmftsym',   'unknown',    'formatted',0
theend
if ($so == so ) echo "12,'$file.norm$sc$so$updn',    'unknown','formatted',0" >>$def
if ($?orb) echo "25,'$file.indm$cmplx',   'old','formatted',0" >>$def
if ($?orb) echo "22,'$file.dmat$updn', 'unknown','formatted',0" >>$def
if ($?vresp) echo "28,'$file.vresp$ending$updn',   'unknown','formatted',0" >>$def
if ($?help_files) echo "31,'${scratch}$file.help$updn', 'unknown','formatted',0" >>$def
if ($?alm)  echo "24,'$file.almblm$hf$updn','unknown',  'formatted',0" >>$def
if ($?almd) echo "24,'$file.almblm$hf$updn','unknown',  'formatted',0" >>$def
if ($gllb == gllb) then
  echo "35,'$file.gllb',   'unknown','formatted',0" >>$def
else if ($gllb == deltagllb) then
  echo "36,'$file.gllb',   'unknown','formatted',0" >>$def
endif
breaksw

case lapwso:
if (-e .machines && ! -z .machines) then
    set omp_threads=`grep omp_lapwso: .machines | grep -v '#' | sed 's/omp_lapwso://' | tail -n1`
    if ("$omp_threads" != '') then
        setenv OMP_NUM_THREADS $omp_threads
    else
        set omp_threads=`grep omp_global: .machines | grep -v '#' | sed 's/omp_global://' | tail -n1`
        if("$omp_threads" != '') setenv OMP_NUM_THREADS $omp_threads
    endif
endif
if (! $?OMP_NUM_THREADS ) setenv OMP_NUM_THREADS 1
set dnup1
if ( $updn == up ) set dnup1=dn
set exe = lapwso$para
set dopara = 1
#set def = lapwso.def
cat << theend > $def
4 ,'$file.in1$cmplx$sc',   'old',    'formatted',0   
5 ,'$file.inso', 'old',    'formatted',0
6 ,'$file.outputso',   'unknown','formatted',0
8 ,'$file.scfso',       'unknown','formatted',0
9 ,'${scratch}$file.vector$sc$hf$dnup1',    'old',    'unformatted',9000
10,'${scratch}$file.vector${sc}${hf}up',    'unknown',    'unformatted',9000
18,'$file.vsp$dnup1',  'old','formatted',0
19,'$file.vspup',  'unknown','formatted',0
20,'$file.struct',    'old',    'formatted',0
22,'$file.vns$dnup1',  'old','formatted',0
23,'$file.vnsup',  'unknown','formatted',0
41,'${scratch}$file.vector${sc}${hf}sodn',  'unknown','unformatted',9000
42,'${scratch}$file.vector${sc}${hf}so$updn',  'unknown','unformatted',9000
44,'$file.vect1',  'unknown','unformatted',9000
45,'$file.normsodn',  'unknown','formatted',0
46,'$file.normsoup',  'unknown','formatted',0
51,'$file.energy${sc}${hf}sodn',  'unknown','formatted',9000
52,'$file.energy${sc}${hf}so$updn',  'unknown','formatted',9000
53,'$file.energy${hf}dum',  'unknown','formatted',9000
54,'$file.energy${sc}${hf}$dnup1',  'old','formatted',9000
55,'$file.energy${sc}${hf}up',    'unknown',    'formatted',9000
theend
if($?orb) echo "11,'$file.vorbdn',  'unknown','formatted',0" >> $def
if($?orb) echo "12,'$file.vorbup',  'unknown','formatted',0" >> $def
if($?orb) echo "13,'$file.vorbud',  'unknown','formatted',0" >> $def
if($hf == 'hf') echo "14,'$file.lapwsohf','unknown','formatted',0" >>$def
breaksw

case lapwdm:
if (!(-e $file.indm$cmplx && ! -z $file.indm$cmplx)) then
  cp $WIENROOT/SRC_templates/case.indm $file.indm$cmplx
  echo "default $file.indm$cmplx generated from SRC_templates"
  echo "edit this file and rerun    lapwdm"
  set deffile_only
endif

set exe = $command$cmplx$para
set dopara = 1
cat << theend > $def
 4,'$file.inso',   'unknown',    'formatted',0
 5,'$file.indm$cmplx',   'old',    'formatted',0
 6,'$file.outputdm$updn','unknown','formatted',0
 7,'$file.dmat$updn','unknown','formatted',0
 8,'$file.dmat$dnup','unknown','formatted',0
 9,'${scratch}$file.vector$sc$hf$so$updn', 'unknown','unformatted',9000
10,'${scratch}$file.vector$sc$hf$so$dnup', 'unknown','unformatted',9000
18,'$file.vsp$updn',       'old',    'formatted',0
19,'$file.vsp$dnup',       'unknown','formatted',0
20,'$file.struct',         'old',    'formatted',0
21,'$file.scfdm$updn',   'unknown','formatted',0
26,'$file.weight$hf$updn',   'unknown','formatted',0
50,'$file.energy$sc$hf$so$updn', 'unknown','formatted',9000
51,'$file.energy$sc$hf$so$dnup', 'unknown','formatted',9000
12,'$file.vorb$updn',     'unknown','formatted',0
theend
###14,'$file.kgen$sc',        'unknown','formatted',0
if ($?so) echo "11,'$file.dmatud'     ,'unknown','formatted',0" >> $def
breaksw

case dmftproj:
set exe = $command
set dopara = 1
echo $file  > $def
breaksw

case read_vorb_files:
if (!(-e $file.vorb$updn && ! -z $file.vorb$updn)) then
  echo "ERROR: required $file.vorb$updn missing. STOP "
  exit 6
endif
if (!(-e $file.vorb${updn}_Bext && ! -z $file.vorb${updn}_Bext)) then
  echo "ERROR: required $file.vorb{updn}_Bext missing. STOP "
  exit 6
endif
set exe="read_vorb_files $file.vorb$updn $file.vorb${updn}_Bext"
set $def
breaksw

case orb:
if (!(-e $file.inorb && ! -z $file.inorb)) then
  cp $WIENROOT/SRC_templates/case.inorb $file.inorb
  echo "default $file.inorb generated from SRC_templates"
  echo "edit this file and rerun    orb"
  set deffile_only
endif

set pip
set exe = orb
set updn_old=$updn{_old}
if ( $para == para ) then
    set pip = '_1'
    set para
    endif  
cat << theend > $def
 5,'$file.inorb',         'old',    'formatted',0
 6,'$file.outputorb$updn',   'unknown','formatted',0
 9,'$file.dmat$dnup',      'unknown','formatted',0
10,'$file.dmat$updn',      'unknown','formatted',0
20,'$file.struct',        'old',    'formatted',0
31,'$file.br1orb$updn',    'unknown','unformatted',0
32,'$file.br2orb$updn',    'unknown','unformatted',0
theend
if ($?ud) then
cat << theend >> $def
11,'$file.dmatud'     ,'unknown','formatted',0
12,'$file.vorbud',     'unknown','formatted',0
13,'$file.vorbud_old',     'unknown','formatted',0
14,'$file.energyup$pip',      'unknown','formatted',0
18,'$file.vspup',       'unknown','formatted',0
21,'$file.scforbud',      'unknown','formatted',0
theend
else
cat << theend >> $def
12,'$file.vorb$updn',     'unknown','formatted',0
13,'$file.vorb${updn}_old',     'unknown','formatted',0
14,'$file.energy$updn$pip',      'unknown','formatted',0
18,'$file.vsp$updn',       'unknown','formatted',0
21,'$file.scforb$updn',      'unknown','formatted',0
50,'$file.eece$updn',    'unknown','formatted',0
theend
endif
breaksw

case hf:
if (-e .machines && ! -z .machines) then
    set omp_threads=`grep omp_hf: .machines | grep -v '#' | sed 's/omp_hf://' | tail -n1`
    if ("$omp_threads" != '') then
        setenv OMP_NUM_THREADS $omp_threads
    else
        set omp_threads=`grep omp_global: .machines | grep -v '#' | sed 's/omp_global://' | tail -n1`
        if("$omp_threads" != '') setenv OMP_NUM_THREADS $omp_threads
    endif
endif
if (! $?OMP_NUM_THREADS ) setenv OMP_NUM_THREADS 1
set exe = $command$cmplx$para
set dopara = 1
if (($updn == '') || ($updn == 'up')) then
  set ending1 = 'up'
  set ending2 = ''
else
  set ending1 = 'dn'
  set ending2 = 'dn'
endif
if ($nmrhf == 'nmrhf') then
  set ending3 = '_nmr'
  set scratchnmrhf=$scratch
endif
cat << theend > $def
 4,'$file.inhf',                               'old',    'formatted',0
 5,'$file.in0',                                'old',    'formatted',0
 6,'$file.outputhf$updn',                      'unknown','formatted',0
 7,'$file.clmsum',                             'old',    'formatted',0
 8,'$file.clm$ending1',                        'unknown','formatted',0
 9,'$file.in1$cmplx1$ending3',                  'old',    'formatted',0
10,'${scratch}$file.vector$sc$updn',           'old',    'unformatted',9000
11,'$file.vector${sc}hf$so${updn}_old',        'old',    'unformatted',9000
12,'${scratchnmrhf}$file.vector${sc}hf$updn',  'unknown','unformatted',9000
13,'$file.klist_ibz_all',                      'old',    'formatted',0
14,'$file.r2v_grr$ending2',                    'unknown','formatted',0
15,'$file.klist_fbz',                          'old',    'formatted',0
16,'$file.klist_ibz',                          'old',    'formatted',0
17,'$file.outputkgenhf',                       'old',    'formatted',0
18,'$file.energy${sc}hf$updn',                 'unknown','formatted',0
19,'$file.clmcor$updn',                        'old',    'formatted',0
20,'$file.struct',                             'old',    'formatted',0
21,'$file.scfhf$updn',                         'unknown','formatted',0
22,'$file.inc',                                'old',    'formatted',0
23,'$file.corewf$updn',                        'old',    'formatted',0
24,'$file.vsp$updn',                           'old',    'formatted',0
25,'$file.vsp${updn}_old',                     'old',    'formatted',0
26,'$file.weighthf$updn',                      'old',    'formatted',0
theend
if ($cmplx1 == c) echo "37,'$file.complex','unknown','formatted',0" >>$def
if ($so == so) then
  echo "38,'$file.inso','unknown','formatted',0" >>$def
  if ($vnonloc == '') then
    echo "39,'$file.weighthfnoso$updn','old','formatted',0" >>$def
  endif
endif
if ($redklist == 'redklist') then
  echo "40,'$file.klist_rfbz','unknown','formatted',0" >>$def
  echo "41,'$file.klist_ribz','unknown','formatted',0" >>$def
  if ($so != 'so') then
    echo "42,'$file.energy${sc}hf${updn}_rbz','unknown','formatted',0" >>$def
  endif
  echo "43,'$file.weighthf${updn}_rbz','unknown','formatted',0" >>$def
endif
if ($newklist == 'newklist') then
  echo "44,'$file.klist_fbz_old','unknown','formatted',0" >>$def
  echo "45,'$file.klist_ibz_old','unknown','formatted',0" >>$def
  echo "46,'$file.outputkgenhf_old','unknown','formatted',0" >>$def
endif
if (($redklist == 'redklist') && ($newklist == 'newklist')) then
  echo "47,'$file.klist_rfbz_old','unknown','formatted',0" >>$def
  echo "48,'$file.klist_ribz_old','unknown','formatted',0" >>$def
endif
if ($band1 == '_band') echo "49,'$file.klist_band','unknown','formatted',0" >>$def
if ($diaghf == 'diaghf') echo "50,'$file.diaghf','unknown','formatted',0" >>$def
if ($nonself == 'nonself') echo "51,'$file.nonself','unknown','formatted',0" >>$def
if ($para == 'para') echo "52,'$file.para','unknown','formatted',0" >>$def
if ($nmrhf == 'nmrhf') echo "53,'$file.qvec','unknown','formatted',0" >>$def
if ($gw == 'gw') echo "54,'$file.gw$updn','unknown','formatted',0" >>$def
if ($vnonloc == 'slater') then
  if ($para != 'para') then
    echo "55,'$file.r2v_nonloc${ending2}','unknown','formatted',0" >>$def
  else if ($para == 'para') then
    echo "55,'$file.r2v_nonlocvv${ending2}','unknown','formatted',0" >>$def
    echo "56,'$file.r2v_nonlocvc${ending2}','unknown','formatted',0" >>$def
    echo "57,'$file.r2v_nonloccc${ending2}','unknown','formatted',0" >>$def
  endif
else if ($vnonloc == 'kli') then
  if ($para != 'para') then
    echo "58,'$file.r2v_nonloc${ending2}','unknown','formatted',0" >>$def
  else if ($para == 'para') then
    echo "58,'$file.r2v_nonlocvv${ending2}','unknown','formatted',0" >>$def
    echo "59,'$file.r2v_nonlocvc${ending2}','unknown','formatted',0" >>$def
    echo "60,'$file.r2v_nonloccc${ending2}','unknown','formatted',0" >>$def
  endif
  echo "61,'$file.r2v${ending2}','old','formatted',0" >>$def
endif
if ($modehf == 'mode1') then
  echo "62,'$file.modehf','unknown','formatted',0" >>$def
else if ($modehf == 'mode2') then
  echo "63,'$file.modehf','unknown','formatted',0" >>$def
else if ($modehf == 'mode3') then
  echo "64,'$file.modehf','unknown','formatted',0" >>$def
endif

breaksw

case averx:
set exe = averx
set def = averx.def
cat << theend > $def
5 ,'$file.inaverx', 'old',    'formatted',0
6 ,'$file.outputaverx',   'unknown','formatted',0
8 ,'$file.scfaverx',       'unknown','formatted',0
9 ,'${scratch}$file.vectordn',    'old',    'unformatted',9000
10 ,'${scratch}$file.vectorup',    'old',    'unformatted',9000
16,'$file.weightaversoup',  'old','formatted',0
18,'$file.vspdn',  'old','formatted',0
19,'$file.vspup',  'old','formatted',0
20 ,'$file.struct',    'old',    'formatted',0
26,'$file.weightaverdn',  'unknown','formatted',0
27,'$file.weightaverup',  'unknown','formatted',0
41,'${scratch}$file.vectorsodn',  'unknown','unformatted',9000
42,'${scratch}$file.vectorsoup',  'unknown','unformatted',9000
43,'${scratch}$file.vectordum',  'unknown','unformatted',9000
44,'$file.vect1',  'unknown','unformatted',9000
theend
breaksw

case optimize:
set exe = optimize
  touch optimize.job
  chmod +x optimize.job
cat << theend > $def
20,'${file}_initial.struct',      'unknown',    'formatted',0         
16,'optimize.job','unknown','formatted',0
17,'$file.struct',      'old',    'formatted',0         
theend
breaksw

case eosfit:
set exe = eosfit
cat << theend > $def
20,'$file.struct',     'old',    'formatted',0         
55,'$file.vol',        'old',    'formatted',0         
66,'$file.outputeos',     'unknown','formatted',0         
9,'$file.eosfit',     'unknown','formatted',0         
11,'$file.eosfitb',     'unknown','formatted',0         
13,'$file.eosfitv',     'unknown','formatted',0  
15,'$file.eosfitp',     'unknown','formatted',0    
theend
breaksw

case eosfit6:
set exe = eosfit6
cat << theend > $def
10,'$file.ene',        'old',    'formatted',0         
11,'$file.latparam',        'old',    'formatted',0         
12,'$file.enefit',     'unknown','formatted',0         
66,'$file.outputeos6',     'unknown','formatted',0         
theend
breaksw

case optic:
set exe = $command$cmplx$para
if (!(-e $file.inop && ! -z $file.inop)) then
  cp $WIENROOT/SRC_templates/case.inop $file.inop
  echo "default $file.inop generated from SRC_templates"
  echo "edit this file and rerun    optic"
  set deffile_only
endif
set dopara = 1
cat << theend > $def
4, '${scratch}$file.mommat2$updn' ,  'UNKNOWN',    'FORMATTED',  0
5, '$file.inop'     ,      'OLD',    'FORMATTED',  0
6, '$file.outputop$updn' ,  'UNKNOWN',    'FORMATTED',  0
3, '${scratch}$file.symmat$updn'   ,  'UNKNOWN',    'FORMATTED',  0
13, '${scratch}$file.symma1$updn'   ,  'UNKNOWN',    'FORMATTED',  0
14, '${scratch}$file.symma2$updn'   ,  'UNKNOWN',    'FORMATTED',  0
9, '${scratch}$file.mat_diag$updn' ,  'UNKNOWN',    'FORMATTED',  0
10,'${scratch}$file.vector$sc$hf$so$updn'   ,      'OLD',  'UNFORMATTED',  0
11,'${scratch}$file.vector$sc$hf$so$dnup'  ,   'UNKNOWN'  , 'UNFORMATTED' ,0
18,'$file.vsp$updn'      ,      'OLD',    'FORMATTED',  0
19,'$file.vsp$dnup'     ,    'UNKNOWN' , 'FORMATTED',  0
20,'$file.struct'   ,      'OLD',    'FORMATTED',  0
28,'$file.inso'    ,     'UNKNOWN',    'FORMATTED' , 0
24,'${scratch}$file.mme$updn'       ,  'UNKNOWN',   'FORMATTED', 0
25,'$file.symop'     ,  'UNKNOWN',   'FORMATTED', 0
30,'$file.inc',         'UNKNOWN',    'formatted',0
35,'$file.corewf$updn',   'UNKNOWN','formatted',0
36,'$file.corewf$dnup',   'UNKNOWN','formatted',0
40,'$file.pmat$updn',  'UNKNOWN',   'FORMATTED', 0
theend

breaksw

case nlo_core:
set exe = $command
cat << theend > $def
3,'$file.mme$updn',  'OLD',   'FORMATTED', 0
4,'$file.klist'   ,  'OLD','FORMATTED',  0
10,'$file.kgen'   ,  'OLD','FORMATTED',  0
17,'$file.weight$hf$updn','OLD','FORMATTED',  0
20,'$file.meta$updn' ,'UNKNOWN',    'FORMATTED',  0
21,'$file.innlo_core'     ,'OLD',    'FORMATTED',  0
25,'$file.symop'     ,'OLD',   'FORMATTED', 0
theend

breaksw

case nlo_tet:
set exe = $command
cat << theend > $def
4,'$file.klist'   ,  'OLD','FORMATTED',  0
10,'$file.kgen'   ,  'OLD','FORMATTED',  0
17,'$file.innlo_tet',    'OLD','FORMATTED',  0
18,'$file.nlo$updn' ,'UNKNOWN',    'FORMATTED',  0
20,'$file.meta$updn','OLD',    'FORMATTED',  0
theend

breaksw


case joint:
set exe = $command
if (!(-e $file.injoint && ! -z $file.injoint)) then
  cp $WIENROOT/SRC_templates/case.injoint $file.injoint
  echo "default $file.injoint generated from SRC_templates" 
  echo "edit this file and rerun    joint"
  set deffile_only 
endif
cat << theend > $def
 3,'${scratch}$file.symmat$updn' ,  'OLD','FORMATTED',  0
 4,'$file.weight$hf$updn' ,  'OLD','FORMATTED',  0
 5,'$file.injoint'   ,  'OLD','FORMATTED',  0
 6,'$file.outputjoint$updn',  'UNKNOWN','FORMATTED',  0
 7,'$file.joint$updn'  ,  'UNKNOWN','FORMATTED',  0
 8,'$file.sigma_intra2$updn'  ,  'UNKNOWN','FORMATTED',  0
 9, '${scratch}$file.mat_diag$updn' ,  'UNKNOWN',    'FORMATTED',  0
11,'$file.intra2$updn'  ,  'UNKNOWN','FORMATTED',  0
14,'$file.kgen'   ,  'OLD','FORMATTED',  0
20,'$file.struct' ,  'OLD',    'FORMATTED',  0
23,'${scratch}$file.symma1$updn' ,  'UNKNOWN','FORMATTED',  0
24,'${scratch}$file.symma2$updn' ,  'UNKNOWN','FORMATTED',  0
33,'$file.joint1$updn'  ,  'UNKNOWN','FORMATTED',  0
34,'$file.joint2$updn'  ,  'UNKNOWN','FORMATTED',  0
35,'$file.joint1$dnup'  ,  'UNKNOWN','FORMATTED',  0
36,'$file.joint2$dnup'  ,  'UNKNOWN','FORMATTED',  0
40,'$file.xmcd'  ,  'UNKNOWN','FORMATTED',  0
41,'$file.rawxmcd'  ,  'UNKNOWN','FORMATTED',  0
98,'$file.raw1'  ,  'UNKNOWN','FORMATTED',  0
99,'$file.raw2'  ,  'UNKNOWN','FORMATTED',  0
63,'$file.broad1'  ,  'UNKNOWN','FORMATTED',  0
64,'$file.broad2'  ,  'UNKNOWN','FORMATTED',  0
theend

breaksw

case kram:
if (!(-e $file.inkram && ! -z $file.inkram)) then
  cp $WIENROOT/SRC_templates/case.inkram $file.inkram
  echo "default $file.inkram generated from SRC_templates" 
  echo "edit this file and rerun    kram"
  set deffile_only 
endif
set exe = $command
cat << theend > $def
 5,'$file.inkram'   ,  'OLD','FORMATTED',  0
10,'$file.joint$updn'  ,  'OLD','FORMATTED',  0
11,'$file.intra$updn'  ,  'UNKNOWN','FORMATTED',  0
12,'$file.epsilon$updn'  ,  'UNKNOWN','FORMATTED',  0
13,'$file.sigmak$updn'  ,  'UNKNOWN','FORMATTED',  0
14,'$file.absorp$updn'  ,  'UNKNOWN','FORMATTED',  0
15,'$file.eloss$updn'  ,  'UNKNOWN','FORMATTED',  0
16,'$file.refraction$updn',  'UNKNOWN','FORMATTED',0
17,'$file.reflectivity$updn','UNKNOWN','FORMATTED',0
77,'$file.sumrules$updn'  ,  'UNKNOWN','FORMATTED',  0
theend

breaksw

case sumpara:
set exe = sumpara
set deffile_only
cat << theend > $def
 6,'$file.outputsum',   'unknown','formatted',0
 8,'$file.scfdm$updn',    'unknown','formatted',0
17,'$file.clmval$updn$eece',    'unknown','formatted',0
20,'$file.struct',    'old',    'formatted',0
21,'$file.scf2${sc}$hf$updn',      'unknown','formatted',0
22,'$file.scf2p',       'unknown','formatted',0
theend
if ($?ud) then
cat << theend >> $def
10,'$file.dmatup'     ,'unknown','formatted',0
11,'$file.dmatdn'     ,'unknown','formatted',0
12,'$file.dmatud'     ,'unknown','formatted',0
theend
else
cat << theend >> $def
10,'$file.dmat$updn',    'unknown','formatted',0
theend
endif

breaksw


case sumpara_vresp:
set exe = sumpara
set deffile_only
cat << theend > $def
 6,'$file.outputsum',   'unknown','formatted',0
17,'$file.vrespval$updn',    'unknown','formatted',0
20,'$file.struct',    'old',    'formatted',0
21,'$file.scf2${sc}$hf$updn',      'unknown','formatted',0
22,'$file.scf2p',       'unknown','formatted',0
theend

breaksw

case sumhfpara:
set exe = sumhfpara$cmplx
if (($updn == '') || ($updn == 'up')) then
  set ending = ''
else
  set ending = 'dn'
endif
if ($nmrhf == 'nmrhf') then
  set scratchnmrhf=$scratch
endif
set deffile_only
cat << theend > $def
 6,'$file.outputhfsum$updn',            'unknown','formatted',0
 7,'$file.klist_ibz',                   'old',    'formatted',0
 8,'${scratchnmrhf}$file.vectorhf$updn','unknown','unformatted',0
 9,'$file.energyhf$updn',               'unknown','formatted',0
10,'$file.struct',                      'old',    'formatted',0
theend
if (($redklist == 'redklist') && ($so != 'so')) echo "11,'$file.klist_ribz'           ,'unknown','formatted',0" >>$def
if (($redklist == 'redklist') && ($band1 != '_band') && ($nmrhf != 'nmrhf') && ($so != 'so')) echo "12,'$file.energyhf${updn}_rbz','unknown','formatted',0" >>$def
if ($band1 == '_band')       echo "13,'$file.klist_band'           ,'unknown','formatted',0" >>$def
if ($nmrhf == 'nmrhf')       echo "14,'$file.qvec'                 ,'unknown','formatted',0" >>$def
if ($gw == 'gw')             echo "15,'$file.gw$updn'              ,'unknown','formatted',0" >>$def
if (($vnonloc == 'slater') || ($vnonloc == 'kli')) then
  echo "16,'$file.r2v_nonlocvv${ending}','unknown','formatted',0" >>$def
  echo "17,'$file.r2v_nonlocvc${ending}','unknown','formatted',0" >>$def
  echo "18,'$file.r2v_nonloccc${ending}','unknown','formatted',0" >>$def
  echo "19,'$file.r2v_nonloc${ending}','unknown','formatted',0" >>$def
endif
breaksw

case lstart:
set exe = lstart  
#touch $file.inst_sigma
if ($?sigma) then
#  if(  -z $file.inst_sigma ) then
    sed "s/ N/ P/" $file.inst >$file.inst_sigma
#  endif
endif

cat << theend > $def
 6,'$file.outputst',      'unknown','formatted'
11,'$file.vsp_st',        'unknown','formatted'
12,'$file.vspdn_st',      'unknown','formatted'
13,'$file.sigma',         'unknown','formatted'
 4,'$file.inq_st',        'unknown','formatted'
14,'$file.in0_st',        'unknown','formatted'
15,'$file.in1_st',        'unknown','formatted'
16,'$file.inc_st',        'unknown','formatted'
17,'$file.in2_ls',        'unknown','formatted'
18,'$file.inm_st',        'unknown','formatted'
19,'$file.inm_restart_st','unknown','formatted'
20,'$file.struct',        'old',    'formatted'
theend

## 7,'$file.tmpden',        'unknown','formatted'
##10,'$file.tmp',	          'unknown','unformatted'
   # jdoumont added handles 31,32,41,42 for LDA-half 
if ($?half) then
cat << theend >> $def
81,'$file.rspup_half',    'unknown','formatted'
82,'$file.rspdn_half',    'unknown','formatted'
83,'$file.rsp_half',      'unknown','formatted'
94,'$file.rsigma_half',   'unknown','formatted'
31,'$file.sptup_half',      'unknown','formatted'
32,'$file.sptdn_half',    'unknown','formatted'
41,'$file.potup_half',      'unknown','formatted'
42,'$file.potdn_half',    'unknown','formatted'
 5,'$file.inst_half',     'old',    'formatted'
theend
else
cat << theend >> $def
81,'$file.rspup',         'unknown','formatted'
82,'$file.rspdn',         'unknown','formatted'
83,'$file.rsp',           'unknown','formatted'
94,'$file.rsigma',        'unknown','formatted'
31,'$file.sptup',         'unknown','formatted'
32,'$file.sptdn',         'unknown','formatted'
41,'$file.potup',         'unknown','formatted'
42,'$file.potdn',         'unknown','formatted'
theend

if ($?sigma) then
  echo " 5,'$file.inst_sigma',          'old',    'formatted'" >>$def
else
  echo " 5,'$file.inst',          'old',    'formatted'" >>$def
endif
endif
breaksw
 
case mini:
set exe = mini
if !(-e $file.clmvalup || -z $file.clmvalup) then
cat << theend > $def
5 ,'$file.inM',       'old','formatted',0
6 ,'$file.outputM',   'unknown','formatted',0
20,'$file.struct',    'old',    'formatted',0
10,'$file.clmsum',    'unknown',    'formatted',0
13,'$file.clmhist',   'unknown',    'formatted',0
15,'$file.finM',      'old',    'formatted',0
16,'$file.tmpM',      'unknown','formatted',0
17,'$file.tmpM1',     'unknown','formatted',0
21,'$file.struct1',   'unknown','formatted',0
22,'$file.scf','unknown','formatted',0
23,'$file.scf_mini','unknown','formatted',0
24,'$file.scf_mini1','unknown','formatted',0
25,'$file.constraint','unknown','formatted',0
51,'$file.clmsum_inter',    'unknown',    'formatted',0
theend
        else
cat << theend > $def
5 ,'$file.inM',       'old','formatted',0
6 ,'$file.outputM',   'unknown','formatted',0
20,'$file.struct',    'old',    'formatted',0
10,'$file.clmup',    'old',    'formatted',0
60,'$file.clmdn',    'old',    'formatted',0
13,'$file.clmhist',      'unknown',    'formatted',0
15,'$file.finM',      'old',    'formatted',0
16,'$file.tmpM',      'unknown','formatted',0
17,'$file.tmpM1',      'unknown','formatted',0
21,'$file.struct1',   'unknown','formatted',0
22,'$file.scf','unknown','formatted',0
23,'$file.scf_mini','unknown','formatted',0
24,'$file.scf_mini1','unknown','formatted',0
11,'$file.clmsum_inter',    'unknown',    'formatted',0
51,'$file.clmup_inter',    'unknown',    'formatted',0
52,'$file.clmdn_inter',    'unknown',    'formatted',0
theend
endif
breaksw


case mixer_vresp:
mixer_vresp:
set exe = mixer
	if !(-e $file.clmvalup || -z $file.clmvalup) then
cat << theend > $def
 5,'$file.inm_vresp',       'old',    'formatted',0
 6,'$file.outputm_vresp',   'unknown','formatted',0
 7,'$file.inc',       'old',    'formatted',0
10,'$file.vrespsum_old','unknown','formatted',0
17,'$file.vrespval',    'unknown','formatted',0
18,'$file.vrespsc',     'unknown','formatted',0
19,'$file.vrespcor',    'unknown','formatted',0
20,'$file.struct',    'old',    'formatted',0
21,'$file.scfm_vresp',     'unknown','formatted',0
31,'$file.vrespbroyd1',    'unknown','unformatted',164896
32,'$file.vrespbroyd2',    'unknown','unformatted',164896
51,'$file.vrespsum',    'unknown','formatted',0
theend
	else
cat << theend > $def
 5,'$file.inm_vresp',      'old',    'formatted',0
 6,'$file.outputm_vresp',  'unknown','formatted',0
 7,'$file.inc',       'old',    'formatted',0
10,'$file.vrespup_old','unknown','formatted',0
60,'$file.vrespdn_old','unknown','formatted',0
17,'$file.vrespvalup', 'unknown','formatted',0
18,'$file.vrespscup',  'unknown','formatted',0
19,'$file.vrespcorup', 'unknown','formatted',0
20,'$file.struct',   'old',    'formatted',0
21,'$file.scfm_vresp',     'unknown','formatted',0
31,'$file.vrespbroyd1',   'unknown','unformatted',164896
32,'$file.vrespbroyd2',   'unknown','unformatted',164896
47,'$file.vrespvaldn', 'unknown','formatted',0
48,'$file.vrespscdn',  'unknown','formatted',0
49,'$file.vrespcordn', 'unknown','formatted',0
51,'$file.vrespup',    'unknown','formatted',0
52,'$file.vrespdn',    'unknown','formatted',0
11,'$file.vrespsum',   'unknown','formatted',0
theend
	endif
   breaksw


case mixer:
if (-e .machines && ! -z .machines) then
    set omp_threads=`grep omp_mixer: .machines | grep -v '#' | sed 's/omp_mixer://' | tail -n1`
    if ("$omp_threads" != '') then
        setenv OMP_NUM_THREADS $omp_threads
    else
        set omp_threads=`grep omp_global: .machines | grep -v '#' | sed 's/omp_global://' | tail -n1`
        if("$omp_threads" != '') setenv OMP_NUM_THREADS $omp_threads
    endif
endif
if (! $?OMP_NUM_THREADS ) setenv OMP_NUM_THREADS 1
case mixer_New:
if($?vresp) goto mixer_vresp
# cp case.struct for MSR1a
set testmsr=`head -1 $file.inm | grep "MSR[12]a" | cut -c1-3`
set testmsr1=`head -1 $file.inm | grep "MSECa" | cut -c1-5`
if($testmsr1 == 'MSECa') set testmsr=MSR
if ($testmsr == 'MSR') then
   cp $file.struct $file.struct_old
endif
set exe = $command
	if !(-e $file.clmvalup || -z $file.clmvalup) then
cat << theend > $def
 5,'$file.inm',       'old',    'formatted',0
 6,'$file.outputm',   'unknown','formatted',0
 7,'$file.inc',       'old',    'formatted',0
10,'$file.clmsum_old','unknown','formatted',0
17,'$file.clmval',    'unknown','formatted',0
18,'$file.clmsc',     'unknown','formatted',0
19,'$file.clmcor',    'unknown','formatted',0
20,'$file.struct',    'old',    'formatted',0
21,'$file.scfm',      'unknown','formatted',0
22,'$file.scf',       'unknown','formatted',0
31,'$file.broyd1',    'unknown','unformatted',164896
32,'$file.broyd2',    'unknown','unformatted',164896
51,'$file.clmsum',    'unknown','formatted',0
theend
	else
cat << theend > $def
 5,'$file.inm',      'old',    'formatted',0
 6,'$file.outputm',  'unknown','formatted',0
 7,'$file.inc',       'old',    'formatted',0
10,'$file.clmup_old','unknown','formatted',0
60,'$file.clmdn_old','unknown','formatted',0
17,'$file.clmvalup', 'unknown','formatted',0
18,'$file.clmscup',  'unknown','formatted',0
19,'$file.clmcorup', 'unknown','formatted',0
20,'$file.struct',   'old',    'formatted',0
21,'$file.scfm',     'unknown','formatted',0
22,'$file.scf',      'unknown','formatted',0
31,'$file.broyd1',   'unknown','unformatted',164896
32,'$file.broyd2',   'unknown','unformatted',164896
47,'$file.clmvaldn', 'unknown','formatted',0
48,'$file.clmscdn',  'unknown','formatted',0
49,'$file.clmcordn', 'unknown','formatted',0
51,'$file.clmup',    'unknown','formatted',0
52,'$file.clmdn',    'unknown','formatted',0
11,'$file.clmsum',   'unknown','formatted',0
theend
if ($?orb && $eece != 'eece') then
echo "71,'$file.dmatup','unknown','formatted',0" >> $def
echo "72,'$file.dmatdn','unknown','formatted',0" >> $def
echo "73,'$file.dmatud','unknown','formatted',0" >> $def
echo "74,'$file.dmatup_old','unknown','formatted',0" >> $def
echo "75,'$file.dmatdn_old','unknown','formatted',0" >> $def
echo "76,'$file.dmatud_old','unknown','formatted',0" >> $def
endif
	endif

if($eece  == 'eece') then
echo "71,'$file.vorbup','unknown','formatted',0" >> $def
echo "72,'$file.vorbdn','unknown','formatted',0" >> $def
echo "73,'$file.vorbud','unknown','formatted',0" >> $def
echo "74,'$file.vorbup_old','unknown','formatted',0" >> $def
echo "75,'$file.vorbdn_old','unknown','formatted',0" >> $def
echo "76,'$file.vorbud_old','unknown','formatted',0" >> $def
endif
if ("$dispersion" == 'dftd3') then
echo "80,'.EDISP',        'old','formatted',0" >> $def
if ((-e dftd3_gradient) && !(-z dftd3_gradient)) then
echo "81,'dftd3_gradient','old','formatted',0" >> $def
endif
endif

   breaksw


case nn:
set exe = nn
cat << theend > $def
66,'$file.outputnn','unknown','formatted',0
67,'$file.nnshells','unknown','formatted',0
88,'$file.bva','unknown','formatted',0
20,'$file.struct',  'old',    'formatted',0
21,'$file.struct_nn','unknown','formatted',0
theend
breaksw

case dipan:
set exe = dipan
cat << theend > $def
5 ,'$file.indipan',    'old','formatted',0
6 ,'$file.outputdipan','unknown','formatted',0
20,'$file.struct',     'old',    'formatted',0
66 ,'$file.nn_dipan','unknown','formatted',0
theend
breaksw

case tetra:
set exe = tetra  
if (!(-e $file.int && ! -z $file.int)) then
  cp $WIENROOT/SRC_templates/case.int $file.int
  echo "default $file.int generated from SRC_templates" 
  echo "edit this file or run  configure_int_lapw  and rerun    tetra"
  set deffile_only 
endif
cat << theend > $def
5 ,'$file.int',         'old','formatted',0
6 ,'$file.outputt$updn','unknown','formatted',0
3 ,'$file.kgen',        'old',    'formatted',0
2 ,'$file.klist',        'unknown',    'formatted',0
7 ,'$file.dos1$updn',   'unknown','formatted',0
57,'$file.dos1ev$updn', 'unknown','formatted',0
theend
if($?rxes) echo "8, '$file.rxes$updn',  'old','formatted',0" >>$def
if($?rxesw) then
echo "9, '$file.rxes$updn',  'unknown','formatted',0" >>$def
  cp $file.int .oldint
  sed "2s/.*/$rxese1 0.001 $rxese2 0.0 /" .oldint >$file.int
endif
if($?enefile) then
  echo "108 ,'$file.energy$hf$so$updn',    'old','formatted',0" >>$def
  echo "109 ,'$file.scf2$hf$updn',    'old','formatted',0" >>$def
else
  echo "4 ,'$file.qtl$updn',    'old','formatted',0" >>$def
endif
breaksw

case 3ddens:
if (-e .machines && ! -z .machines) then
    set omp_threads=`grep omp_3ddens: .machines | grep -v '#' | sed 's/omp_3ddens://' | tail -n1`
    if ("$omp_threads" != '') then
        setenv OMP_NUM_THREADS $omp_threads
    else
        set omp_threads=`grep omp_global: .machines | grep -v '#' | sed 's/omp_global://' | tail -n1`
        if("$omp_threads" != '') setenv OMP_NUM_THREADS $omp_threads
    endif
if (! $?OMP_NUM_THREADS ) setenv OMP_NUM_THREADS 1    
endif
if (!(-e $file.in3d && ! -z $file.in3d)) then
  cp $WIENROOT/SRC_templates/case.in3d $file.in3d
  echo "Default $file.in3d generated from SRC_templates." 
  echo "Edit this file and rerun 3ddens!"
  set deffile_only 
endif
if ( $clmtype == 'vcoul' ) set updn = ''
set dens_check = `echo $clmtype | cut -c1-3` 
if ( $dens_check != 'clm' && $updn == 'up' ) then
     set updn = ''
     set dnup = 'dn'
else if ( $dens_check != 'clm' && $updn == 'dn' ) then
     set updn = 'dn'
     set dnup = ''     
endif
set exe = 3ddens 
set def = 3ddens.def 
cat << theend > $def
 5,'$file.in3d', 'old', 'formatted',0
21,'$file.xsf', 'unknown', 'formatted',0
 8,'$file.struct', 'old', 'formatted',0
 9,'$file.${clmtype}$updn', 'old', 'formatted',0
11,'$file.${clmtype}$dnup', 'unknown', 'formatted',0
theend
if ( $clmtype == 'clmsum' || $clmtype == 'vcoul' ) then
  sed -i 5d $def
cat << theend >> $def
11,'dummyfile', 'unknown', 'formatted',0
theend
endif
#exit
breaksw

case lapw5:
if (!(-e $file.in5$cmplx && ! -z $file.in5$cmplx)) then
  cp $WIENROOT/SRC_templates/case.in5 $file.in5$cmplx
  echo "default $file.in5$cmplx generated from SRC_templates" 
  echo "edit this file and rerun    lapw5"
  set deffile_only 
endif
if ( $clmtype == 'vcoul' ) set updn = ''
set dens_check = `echo $clmtype | cut -c1-3` 
if ( $dens_check != 'clm' && $updn == 'up' ) then
     set updn = ''
     set dnup = 'dn'
else if ( $dens_check != 'clm' && $updn == 'dn' ) then
     set updn = 'dn'
     set dnup = ''     
endif
set exe = lapw5$cmplx  
cat << theend > $def
5 ,'$file.in5$cmplx', 'old',    'formatted',0
6 ,'$file.output5',   'unknown','formatted',0
8 ,'$file.struct',    'old',    'formatted',0
9 ,'$file.${clmtype}$updn',    'old',    'formatted',0
10,'$file.tmp',       'unknown','unformatted',0
11,'$file.${clmtype}$dnup',  'unknown','formatted',0
12,'$file.sigma',     'unknown','formatted',0
20,'$file.rho_onedim','unknown','formatted',0
21,'$file.rho',       'unknown','formatted',0
theend
if ( $clmtype == 'clmsum' || $clmtype == 'vcoul' ) then
  sed -i "s/11,'$file.${clmtype}$dnup'/11,'dummyfile'/" $def
endif
if ( $clmtype == 'clmsum' || $clmtype == 'clm' ) then
  sed -i 's/VAL/TOT/' $file.in5$cmplx
else
  sed -i 's/TOT/VAL/' $file.in5$cmplx
endif
breaksw

case filtvec:
set exe = filtvec$cmplx
cat << theend > $def
5 ,'$file.inf$cmplx',   'old',    'formatted',0
6 ,'$file.outputf$updn','unknown','formatted',0
10,'${scratch}$file.vector$hf$updn', 'old',    'unformatted',0
12,'$file.vectorf$hf$updn','unknown','unformatted',0
20,'$file.struct',      'old',    'formatted',0
theend
breaksw

case lapw7:
if (!(-e $file.in7$cmplx && ! -z $file.in7$cmplx)) then
  cp $WIENROOT/SRC_templates/case.in7 $file.in7$cmplx
  echo "default $file.in7$cmplx generated from SRC_templates" 
  echo "edit this file and rerun    lapw7"
  set deffile_only 
endif
set exe = lapw7$cmplx
set vecloc = $scratch; if ($sel == f) set vecloc =
cat << theend > $def
2 ,'$file.tmp'             'unknown','formatted',0
5 ,'$file.in7$cmplx',      'old',    'formatted',0
6 ,'$file.output7$updn',   'unknown','formatted',0
7 ,'$file.grid',           'unknown','formatted',0
8 ,'$file.struct',         'old',    'formatted',0
10,'${vecloc}$file.vector$sel$hf$updn','old',    'unformatted',0
12,'$file.abc$updn',       'unknown','unformatted',0
18,'$file.vsp$updn',       'old',    'formatted',0
21,'$file.psink',          'unknown','formatted',0
22,'$file.rho',          'unknown','formatted',0
theend
breaksw

case lapw3:
set exe = $command$cmplx  
cat << theend > $def
66,'$file.output3',  'unknown','formatted',0
4 ,'$file.in2$cmplx','old',    'formatted',0
8 ,'$file.clmsum',   'old',    'formatted',0
15,'$file.tmp3',      'unknown','unformatted',0
20,'$file.struct',   'old',    'formatted',0
theend
breaksw

case symmetry:
set exe = symmetry  
cat << theend > $def
66,'$file.outputs','unknown','formatted',0
17,'$file.in2_sy', 'unknown','formatted',0
20,'$file.struct', 'old',    'formatted',0
21,'$file.struct_st', 'unknown',    'formatted',0
theend
breaksw

case symmetso:
set exe = symmetso  
cat << theend > $def
 5,'$file.inso',   'old',    'formatted',0
 6,'$file.outsymso','unknown','formatted',0
25,'$file.vspdn',         'unknown',    'formatted',0
45,'$file.vspdn_so',         'unknown',    'formatted',0
26,'$file.vspup',         'unknown',    'formatted',0
46,'$file.vspup_so',         'unknown',    'formatted',0
27,'$file.vnsdn',         'unknown',    'formatted',0
47,'$file.vnsdn_so',         'unknown',    'formatted',0
28,'$file.vnsup',         'unknown',    'formatted',0
48,'$file.vnsup_so',         'unknown',    'formatted',0
20,'$file.struct_interm',         'unknown',    'formatted',0
21,'$file.struct_so',         'unknown',    'formatted',0
22,'$file.struct'           'old',    'formatted',0
23,'$file.ksym',         'unknown',    'formatted',0
24,'$file.temp',         'unknown',    'formatted',0
29,'$file.in1$cmplx',         'unknown',    'formatted',0
49,'$file.in1${cmplx}_so',         'unknown',    'formatted',0
30,'$file.inc',         'unknown',    'formatted',0
50,'$file.inc_so',         'unknown',    'formatted',0
31,'$file.inorb',         'unknown',    'formatted',0
51,'$file.inorb_so',         'unknown',    'formatted',0
32,'$file.vorbdn',         'unknown',    'formatted',0
52,'$file.vorbdn_so',         'unknown',    'formatted',0
33,'$file.vorbup',         'unknown',    'formatted',0
53,'$file.vorbup_so',         'unknown',    'formatted',0
34,'$file.in2$cmplx',         'unknown',    'formatted',0
54,'$file.in2${cmplx}_so',         'unknown',    'formatted',0
35,'$file.clmsum',         'unknown',    'formatted',0
55,'$file.clmsum_so',         'unknown',    'formatted',0
36,'$file.clmup',         'unknown',    'formatted',0
56,'$file.clmup_so',         'unknown',    'formatted',0
37,'$file.clmdn',         'unknown',    'formatted',0
57,'$file.clmdn_so',         'unknown',    'formatted',0
38,'$file.indm${cmplx}',         'unknown',    'formatted',0
58,'$file.indm${cmplx}_so',         'unknown',    'formatted',0
42,'$file.dmatup',         'unknown',    'formatted',0
62,'$file.dmatup_so',         'unknown',    'formatted',0
43,'$file.dmatdn',         'unknown',    'formatted',0
63,'$file.dmatdn_so',         'unknown',    'formatted',0
39,'$file.r2v',         'unknown',    'formatted',0
59,'$file.r2v_so',         'unknown',    'formatted',0
40,'$file.r2vdn',         'unknown',    'formatted',0
60,'$file.r2vdn_so',         'unknown',    'formatted',0
71,'$file.vrespsum',         'unknown',    'formatted',0
91,'$file.vrespsum_so',         'unknown',    'formatted',0
72,'$file.vrespup',         'unknown',    'formatted',0
92,'$file.vrespup_so',         'unknown',    'formatted',0
73,'$file.vrespdn',         'unknown',    'formatted',0
93,'$file.vrespdn_so',         'unknown',    'formatted',0
theend
breaksw


case spaghetti:
if (!(-e $file.insp && ! -z $file.insp)) then
  cp $WIENROOT/SRC_templates/case.insp $file.insp
  echo "default $file.insp generated from SRC_templates"
  echo "edit this file, insert proper EF  and rerun    spaghetti"
  set deffile_only
endif
set exe = spaghetti  
set typ=1
set updnso=$updn
if ($hf == hf) then
    set typ=hf
endif
if ($so == so) then
    set typ=so
    set updnso=
endif
if($para == para) then
    set cnum=0
    if(-f .processes) then
	@ cnum=`grep -ce "^[0-9][0-9]* :" .processes`
#	@ cnum+=1
    endif
    #the original file will only be removed if there are sources to concat
    if(-f "$file.output$typ$updnso" && $cnum>0) then
	rm "$file.output$typ$updnso"
    endif
    unset irr
    if(-f "$file.irrep$hf$so${updn}_$cnum" && $cnum>0) then
	if(-f "$file.irrep$hf$so${updn}" ) rm "$file.irrep$hf$so${updn}"
        head -2 "$file.irrep$hf$so${updn}_$cnum" >"$file.irrep$hf$so${updn}"
        set irr
    endif
    set count=1
    while($count <= $cnum)
        if($?irr) then
           tail -n +3 $file.irrep$hf$so${updn}_$count >>$file.irrep$hf$so${updn}
	endif
        cat "$file.output$typ${updnso}_$count" >>"$file.output$typ$updnso"
	@ count++
    end
    echo $file.output$typ$updnso created from $cnum parallel files
endif
cat << theend > $def
5, '$file.insp',         'old',    'formatted',0
6, '$file.outputsp$updn',     'unknown','formatted',0
9, '$file.qtl$updn',          'unknown','formatted',0
10,'$file.spaghetti${updn}_ene','unknown','formatted',0
11,'$file.spaghetti${updn}_ps', 'unknown','formatted',0
20,'$file.struct',       'old',    'formatted',0
30,'$file.irrep$hf$so$updn',          'unknown','formatted',0
40,'$file.bands${updn}.agr',       'unknown','formatted',0
theend
#if ($so == so ) then
#echo "7, '$file.outputso',      'old','formatted',0" >>$def
#else
if(! $?enefile) then
  echo "7, '$file.output$typ$updnso',  'old','formatted',0" >>$def
else
  echo "8, '$file.energy$hf$so$updn',  'old','formatted',0" >>$def           
endif
#endif
breaksw

case xspec:
if (!(-e $file.inxs && ! -z $file.inxs)) then
  cp $WIENROOT/SRC_templates/case.inxs $file.inxs
  echo "default $file.in5$cmplx generated from SRC_templates" 
  echo "edit this file and rerun    xspec"
  set deffile_only 
endif
set exe = $command
cat << theend > $def
 5,'$file.inxs',   'old',    'formatted',0
 6,'$file.outputx','unknown','formatted',0
 7,'$file.inc',   'old',    'formatted',0
 8,'$file.int','unknown','formatted',0
 9,'$file.corewfx$updn', 'unknown','formatted',0
18,'$file.vsp$updn',       'old',    'formatted',0
20,'$file.struct',         'old',    'formatted',0
30,'$file.qtl$updn', 'old',    'formatted',0
32,'$file.dos1ev$updn',        'unknown','formatted',0
46,'$file.xspec$updn',            'unknown','formatted',0
47,'$file.txspec$updn',            'unknown','formatted',0
53,'$file.m1$updn',            'unknown','formatted',0
54,'$file.m2$updn',            'unknown','formatted',0
theend
breaksw

case initxspec:
set exe = $command
cat << theend > $def
 5,'$file.inxs',   'old',    'formatted',0
 8,'$file.int','unknown','formatted',0
30,'$file.qtl$updn', 'old',    'formatted',0
theend
breaksw

case txspec:
set exe = $command
cat << theend > $def
 5,'$file.inxs',   'old',    'formatted',0
 6,'$file.outputx','unknown','formatted',0
 7,'$file.inc',   'old',    'formatted',0
 9,'$file.corewfx$updn',   'unknown','formatted',0
18,'$file.vsp$updn',        'old',    'formatted',0
20,'$file.struct',          'old',    'formatted',0
21,'$file.scfc$updn',       'unknown','formatted',0
30,'$file.qtl$updn',        'old',    'formatted',0
32,'$file.dos1ev$updn',     'old','formatted',0
47,'$file.txspec$updn',     'unknown','formatted',0
53,'$file.m1$updn',         'unknown','formatted',0
54,'$file.m2$updn',         'unknown','formatted',0
theend
breaksw

case lorentz:
set exe = $command
cat << theend > $def
 5,'$file.inxs',             'old',    'formatted',0
46,'$file.xspec$updn',       'unknown','formatted',0
47,'$file.txspec$updn',      'old',    'formatted',0
theend
breaksw

case telnes2:
set exe = $command
cut -f1 -d' ' $file.innes > .temp_making_elnes.def
if (`grep -i xqtl .temp_making_elnes.def` != ) then
  set number = `head -n 2 $file.innes | tail -n 1`
  if ($#number > 1) set number = $number[1]
else
  set number =
endif
cat << theend > $def
3, '$file.kgen','unknown','formatted',0
5, '$file.innes',           'old',    'formatted',0
6, '$file.outputelnes$updn',       'unknown','formatted',0
7, '$file.inc',             'unknown',    'formatted',0
8, '$file.inb','unknown','formatted',0
9, '$file.corewavef$updn',   'unknown','formatted',0
10,'$file.final$updn',              'unknown','formatted',0
18,'$file.vsp$updn',        'unknown',    'formatted',0
20,'$file.struct',          'old',    'formatted',0
30,'$file.qtl$number$updn',        'unknown',    'formatted',0
31,'$file.rotij',           'unknown',    'formatted',0
46,'$file.ortho$updn',         'unknown','formatted',0
47,'$file.elnes$updn',        'unknown','formatted',0
48,'$file.ctr$updn',        'unknown','formatted',0
49,'$file.sdlm$updn',        'unknown','formatted',0
50,'$file.matrix$updn','unknown','formatted',0
56,'$file.cdos$updn','unknown','formatted',0
57,'$file.dos$updn',     'unknown',    'formatted',0
58,'$file.xdos$updn','unknown','formatted',0
59,'$file.sp2$updn','unknown','formatted',0
60,'$file.angular$updn','unknown','formatted',0
theend
breaksw

## Remove the section for telnes2 and replace it by:
case telnes3:
if (!(-e $file.innes && ! -z $file.innes)) then
  cp $WIENROOT/SRC_templates/case.innes $file.innes
  echo "default $file.innes generated from SRC_templates" 
  echo "edit this file and rerun    telnes3"
  set deffile_only 
endif
set exe = $command
cat << theend > $def
3, '$file.kgen','unknown','formatted',0
5, '$file.innes',           'old',    'formatted',0
6, '$file.outputelnes$updn',       'unknown','formatted',0
7, '$file.inc',             'unknown',    'formatted',0
8, '$file.inb','unknown','formatted',0
9, '$file.corewavef$updn',   'unknown','formatted',0
10,'$file.final$updn',              'unknown','formatted',0
18,'$file.vsp$updn',        'unknown',    'formatted',0
19,'$file.vtotal$updn','unknown','formatted',0
20,'$file.struct',          'old',    'formatted',0
30,'$file.qtl$updn',        'unknown',    'formatted',0
31,'$file.rotij',           'unknown',    'formatted',0
46,'$file.ortho$updn',         'unknown','formatted',0
47,'$file.elnes$updn',        'unknown','formatted',0
48,'$file.ctr$updn',        'unknown','formatted',0
49,'$file.sdlm$updn',        'unknown','formatted',0
50,'$file.matrix$updn','unknown','formatted',0
56,'$file.cdos$updn','unknown','formatted',0
57,'$file.dos$updn',     'unknown',    'formatted',0
58,'$file.xdos$updn','unknown','formatted',0
59,'$file.sp2$updn','unknown','formatted',0
60,'$file.angular$updn','unknown','formatted',0
69,'$file.eelstable','unknown','formatted',0
theend
breaksw

case broadening:
if (!(-e $file.inb && ! -z $file.inb)) then
  cp $WIENROOT/SRC_templates/case.inb $file.inb
  echo "default $file.inb created, please check"
  echo "default $file.inb generated from SRC_templates" 
  echo "edit this file and rerun    broadening"
  set deffile_only 
endif
set exe = broadening
cat << theend > $def
 5,'$file.inb','old','formatted',0
 6,'$file.outputbroadening$updn','unknown','formatted',0
46,'$file.broadspec$updn','unknown','formatted',0
theend
if($?xspec) then
  echo "47,'$file.xspec$updn','old','formatted',0">>$def
else
  echo "47,'$file.elnes$updn','old','formatted',0">>$def
endif
breaksw

case hex2rhomb:
set exe = $command
breaksw

case rhomb_in5:
set exe = $command
breaksw

#case veccopy:
#if($sc == 's') set ending = 'sc'
#set exe = veccopy$cmplx
#cat << theend > $def
#5, '$file.inveccopy',    'old',    'formatted', 0
#6, '$file.outputveccopy','unknown','formatted', 0
#20,'$file.struct',       'old',    'formatted', 0
#10,'${scratch}$file.vectorup', 'old','unformatted',9000
#30,'${scratch}$file.vectordn', 'unknown','unformatted',9000
#71,'$file.nshup',    'unknown','formatted',0
#81,'$file.nshdn',    'unknown','formatted',0
#theend
#breaksw

case clmcopy:
set ending = 'val'
set updn = 'up'
if($sc == 's') set ending = 'sc'
if( $?Rsum ) set ending = ''
#if( $?core ) set ending = 'cor'
set exe = clmcopy
cat << theend > $def
5, '$file.inclmcopy',    'old',    'formatted', 0
6, '$file.outputclmcopy','unknown','formatted', 0
7, '$file.dmatup',       'unknown','formatted', 0
8, '$file.dmatdn',       'unknown','formatted', 0
20,'$file.struct',       'old',    'formatted', 0
21,'$file.scf2$sc$updn',       'unknown',    'formatted',       0
22,'$file.scf2$sc$dnup',       'unknown',    'formatted',       0
theend
if ($?vresp) then
  echo "17,'$file.vresp$ending$updn$eece',     'old',    'formatted',  0" >>$def
  echo "18,'$file.vresp$ending$dnup$eece',     'unknown','formatted',  0" >>$def
else
  echo "17,'$file.clm$ending$updn$eece',     'old',    'formatted',  0" >>$def
  echo "18,'$file.clm$ending$dnup$eece',     'unknown','formatted',  0" >>$def
endif
breaksw

case struct_afm_check:
set exe = struct_afm_check
cat << theend > $def
5, '$file.inclmcopy',    'old',    'formatted', 0
6, '$file.outputstruct_afm_check','unknown','formatted', 0
20,'$file.struct',       'old',    'formatted', 0
21,'$file.struct_afm_check',       'unknown',    'formatted',       0
theend
breaksw

case clminter:
if ($updn == '' ) set updn = 'sum'
set exe = clminter
cat << theend > $def
6, '$file.outputclminter','unknown','formatted', 0
17,'$file.clm$updn',     'old',    'formatted',  0
18,'$file.clm${updn}_new',     'unknown','formatted',  0
20,'$file.struct',       'old',    'formatted', 0
21,'$file.struct_new',       'old',    'formatted',       0
theend
breaksw

case conv2prim:
set exe = conv2prim
cat << theend > $def
20,'$file.struct','old','formatted',0
21,'${file}_prim.struct','unknown','formatted',0
theend
touch conv2prim.error
breaksw

case struct2poscar:
set exe = struct2poscar
cat << theend > $def
20,'$file.struct','old','formatted',0
21,'$file.poscar','unknown','formatted',0
22,'$file.xyz','unknown','formatted',0
theend
touch struct2poscar.error
breaksw

case energyrbz:
set exe = energyrbz
cat << theend > $def
10,'$file.struct','old','formatted',0
11,'$file.klist_ibz','old','formatted',0
12,'$file.klist_ribz','old','formatted',0
13,'$file.energy${hf}${so}${updn}','old','formatted',0
14,'$file.energy${hf}${so}${updn}_rbz','unknown','formatted',0
15,'$file.energy${hf}dum_rbz','unknown','formatted',0
theend
touch energyrbz.error
breaksw

case dftd3:
if (!(-e $file.indftd3) || (-z $file.indftd3)) then
      cp $WIENROOT/SRC_templates/template.indftd3 $file.indftd3
      echo "$file.indftd3 created"
endif
if (!(-e $file.poscar) || (-z $file.poscar)) then
      x struct2poscar
      echo "$file.poscar created"
endif

rm -f $file.scfdftd3 .EDISP dftd3_gradient dftd3_cellgradient dftd3.error
set dftd3_abc
set line1=`grep -i abc $file.indftd3`
if ($#line1 != 0) then
  if ($line1[2] == 'yes') set dftd3_abc=-abc
endif
set dftd3_cnthr
set dftd3_cnthr_value
set line1=`grep -i cnthr $file.indftd3`
if ($#line1 != 0) then
  set dftd3_cnthr=-cnthr
  set dftd3_cnthr_value=$line1[2]
endif
set dftd3_cutoff
set dftd3_cutoff_value
set line1=`grep -i cutoff $file.indftd3`
if ($#line1 != 0) then
  set dftd3_cutoff=-cutoff
  set dftd3_cutoff_value=$line1[2]
endif
set dftd3_pbc=-pbc
set dftd3_format=poscar
set line1=`grep -i pbc $file.indftd3`
if ($#line1 != 0) then
  if ($line1[2] == 'no') then
    set dftd3_pbc
    set dftd3_format=xyz
  endif
endif
set line1=`grep -i func $file.indftd3`
if ($line1[2] == 'default') then
  set dftd3_func=-func
  set line2= (`head -1 $file.in0`)
  if($#line2 < 3) then
    set line2= ( $line2 none )
  endif
  if (($line2[2] == 24) || (($line2[2] == 'EX_B88') && ("$line2[3]" == 'EC_LYP'))) then
    set dftd3_func_value=b-lyp
  else if (($line2[2] == 13) || ($line2[2] == 'XC_PBE') || (($line2[2] == 'EX_PBE') && ("$line2[3]" == 'EC_PBE'))) then
    set dftd3_func_value=pbe
  else if (($line2[2] == 'EX_REVPBE') && ("$line2[3]" == 'EC_PBE')) then
    set dftd3_func_value=revpbe
  else if (($line2[2] == 16) || (($line2[2] == 'EX_RPBE') && ("$line2[3]" == 'EC_PBE'))) then
    set dftd3_func_value=rpbe
  else if (($line2[2] == 19) || ($line2[2] == 'XC_PBESOL') || (($line2[2] == 'EX_PBESOL') && ("$line2[3]" == 'EC_PBESOL'))) then
    set dftd3_func_value=pbesol
  else if (($line2[2] == 'EX_B88') && ("$line2[3]" == 'EC_PBE')) then
    set dftd3_func_value=bpbe
  else if (($line2[2] == 27) || (($line2[2] == 'EX_TPSS') && ("$line2[3]" == 'EC_TPSS'))) then
    set dftd3_func_value=tpss
  else
    set dftd3_func_value=not_valid
  endif
else if ($line1[2] == 'none') then
  set dftd3_func
  set dftd3_func_value
  if (!(-e ~/.dftd3par.`hostname`) || (-z ~/.dftd3par.`hostname`)) exit(9)
else
  set dftd3_func=-func
  set dftd3_func_value=$line1[2]
endif
set dftd3_grad=-grad
set line1=`grep -i grad $file.indftd3`
if ($#line1 != 0) then
  if ($line1[2] == 'no') set dftd3_grad
endif
set dftd3_method=-bj
set line1=`grep -i method $file.indftd3`
if ($#line1 != 0) then
  set dftd3_method=-$line1[2]
endif
set dftd3_num
set line1=`grep -i num $file.indftd3`
if ($#line1 != 0) then
  if ($line1[2] == 'yes') set dftd3_num=-num
endif

set exe = $command
$t $bin/$command $file.$dftd3_format $dftd3_pbc $dftd3_method \
  $dftd3_func $dftd3_func_value $dftd3_grad $dftd3_abc \
  $dftd3_cutoff $dftd3_cutoff_value $dftd3_cnthr $dftd3_cnthr_value \
  $dftd3_num | tee $file.scfdftd3 > $file.scfdftd3
if (!(-e $file.scfdftd3) || (-z $file.scfdftd3)) then
   echo "Error in DFTD3: file case.scfdftd3 is not present" > dftd3.error
   exit(9)
else
   grep "Edisp /kcal,au,eV:" $file.scfdftd3 | cut -c -43 | cut -c 31- > .EDISP
   if (!(-e .EDISP) || (-z .EDISP)) then
      echo "Error in DFTD3: file .EDISP is not present" > dftd3.error
      exit(9)
   endif
   touch dftd3.error
endif
rm $running
exit(0)
breaksw

case fleur2wien:
set exe = fleur2wien
cat << theend > $def
5 ,'$file.in2$cmplx','old','formatted',0
6 ,'$file.outputfleur2wien','unknown','formatted',0
20,'$file.struct','old','formatted',0
10,'$file.lattice_harmonics','old','formatted',0
11,'$file.potential','old','formatted',0
12,'$file.r2v','unknown','formatted',0
13,'$file.r2vdn','unknown','formatted',0
theend
touch fleur2wien.error
breaksw

case afminput:
set exe = afminput
cat << theend > $def
14, '$file.outputafminput',  'unknown','formatted', 0
15, '$file.inclmcopy_st',    'unknown','formatted', 0
16,'$file.clmup',            'old',    'formatted', 0
17,'$file.clmdn',            'old',    'formatted', 0
20,'$file.struct',           'old',    'formatted', 0
21,'$file.struct_supergroup','unknown','formatted', 0
theend
breaksw

case pes:
set exe = pes
cat << theend > $def
2, '$WIENROOT/SRC_pes/Crosssections/', 'unknown','formatted',0
4, '$WIENROOT/SRC_pes/Crosssections/cross.txt','old','formatted',0
5, 'pes.template',      'unknown',    'formatted',0
6, 'valence.reconfig',      'unknown',    'formatted',0
7, '$file.outputpes$updn','unknown','formatted',0
8, '$file.dos1ev$updn',   'old',    'formatted',0
20,'$file.struct',        'old',    'formatted',0
21,'$file.outputst',      'old',    'formatted',0
22,'$file.int',           'old',    'formatted',0
30,'$file.pes1$updn',      'unknown','formatted',0
50,'$file.xpscross',   'unknown',    'formatted',0
theend
breaksw

case irrep:
set exe = irrep$para
set dopara = 1
cat << theend > $def
5, '$file.irrep$hf$so$updn',      'unknown','formatted',0
6, '$file.outputir$so$updn',    'unknown','formatted',0
9, '${scratch}$file.vector$hf$so$dnup',      'unknown',    'unformatted',9000
10,'${scratch}$file.vector$hf$so$updn',      'old',    'unformatted',9000
20,'$file.struct',          'old',    'formatted',0
theend
breaksw

case xyz2struct:
if (-e $file.xyz ) then
xyz2struct <$file.xyz
echo "File  xyz2struct.struct   has been created"
exit(0)
else
 echo "You need a xyz-file: $file.xyz " 
 exit(1)
endif
breaksw

case supercell:
set exe = supercell
cat << theend > $def

theend
breaksw

case plane:
if (-e plane.input) then
 plane <plane.input
else
 echo "You need a file:  plane.input (see top of $WIENROOT/SRC_trig/plane.f)" 
 exit(1)
endif
breaksw

case qtl:
if ($?make_inq) then        #Kevin Jorissen, for use with telnes3
   write_inq_lapw
endif
set exe = $command$para
set dopara = 1
cat << theend > $def
 4,'$file.inso',   'unknown',    'formatted',0
 5,'$file.inq',   'old',    'formatted',0
 6,'$file.outputq$updn','unknown','formatted',0
 8,'$file.scf2$hf$updn',       'old',    'formatted',0
 9,'${scratch}$file.vector$hf$so$updn', 'unknown','unformatted',9000
10,'${scratch}$file.vector$hf$so$dnup', 'unknown','unformatted',9000
12,'$file.dmat$updn',       'unknown','formatted',0
16,'$file.qtl$updn',       'unknown','formatted',0
18,'$file.vsp$updn',       'old',    'formatted',0
19,'$file.vsp$dnup',       'unknown','formatted',0
20,'$file.struct',         'old',    'formatted',0
21,'$file.scfq$updn',   'unknown',    'formatted',0
22,'$file.rotlm',   'unknown',    'formatted',0
26,'$file.weight$hf$updn',       'old',    'formatted',9000
29,'$file.tmp$updn','unknown','unformatted',9000
30,'$file.qtltext$updn','unknown','formatted',0
31,'$file.qtlatom$updn','unknown','formatted',0
59,'$file.energy$hf$so$dnup', 'unknown','formatted',0
60,'$file.energy$hf$so$updn', 'unknown','formatted',0
theend
###45,'$file.normsoup','unknown','formatted',0
###46,'$file.normsodn','unknown','formatted',0
set natom=`head -2 $file.inq | tail -1 | cut -c1-10`
set iatom=1
while ($iatom <= $natom)
set cf=`expr 31 + $iatom`
set int=`expr 70 + $iatom`
     echo "$cf,'$file.cf$iatom','unknown','formatted',0">>$def
     echo "$int,'$file.int$iatom$updn','unknown','formatted',0">>$def
   @ iatom ++
end
if ($cmplx == c ) then
  echo " 7,'$file.in1c',   'unknown',    'formatted',0">>$def
endif
breaksw

case struct2mol:
set exe = struct2mol
set molf='xtl'
cat << theend > $def
2, '$file.$molf',       'unknown',    'formatted',0
20,'$file.struct','old','formatted',0
theend
breaksw

case struct2cif:
set exe = struct2cif
cat << theend > $def
 6,'$file.output2cif','unknown','formatted',0
31, '$file.cif',       'unknown',    'formatted',0
20,'$file.struct','old','formatted',0
theend
breaksw

case struct2xyz:
set exe = struct2xyz
cat << theend > $def
 6,'$file.output2xyz','unknown','formatted',0
32, '$file.xyz',       'unknown',    'formatted',0
20,'$file.struct','old','formatted',0
theend
breaksw

case orbstr:
set exe = orbstr
cat << theend > $def
6, '$file.outputorbstr', 'unknown', 'formatted',0
8, '$file.inso',       'old',    'formatted',0
20,'$file.struct','old','formatted',0
21,'$file.struct_orbstr','unknown','formatted',0
theend
breaksw

case aim:
set exe = $command$cmplx
cat << theend > $def
5 ,'$file.inaim', 'old',    'formatted',0
6 ,'$file.outputaim',   'unknown','formatted',0
8 ,'$file.struct',    'old',    'formatted',0
9 ,'$file.clmsum',    'old',    'formatted',0
21,'$file.surf',       'unknown','formatted',0
22,'$file.crit',       'unknown','formatted',0
77,'$file.aim_surface_errors',       'unknown','formatted',0
theend
breaksw

case sgroup:
set settol1 = `echo "scale = 8; $settol / 10" | bc`
set exe = $command
$bin/$command -wi $file.struct  -set-TOL=$settol $file.outputsgroup 
$bin/$command -wi $file.struct  -set-TOL=$settol1 $file.outputsgroup1 
set test=`diff $file.outputsgroup $file.outputsgroup1 |wc`
if ( $test[1] != '0' ) then
    echo "Accuracy problem. Please run with different tolerance (x sgroup -settol $settol1)"
endif
set def = "-wi $file.struct -wo $file.struct_sgroup  -set-TOL=$settol"
breaksw

case nlo_KK:
set exe = $command
set def = "-w -i$file.innlo_KK -o$file.KK$updn $file.nlo$updn "
breaksw

case kzsurf:
set exe = $command
cat << theend > $def
6 ,'$file.outputkzsurf',   'unknown','formatted',0
20 ,'$file.struct',    'old',    'formatted',0
10 ,'$file.vector$updn',    'old',    'unformatted',0
theend
breaksw

case pairhess:
set exe = pairhess
cat << theend > $def
 5,'$file.inM','unknown','formatted',0
 6,'$file.outputpair','unknown','formatted',0
10,'$file.inpair',    'unknown',    'formatted',0
20,'$file.struct',    'old',    'formatted',0
21,'$file.inM_st',    'unknown',    'formatted',0
22,'$file.hess',    'unknown',    'formatted',0
theend
breaksw

case eigenhess:
set exe = eigenhess
cat << theend > $def
5,'$file.inM',    'old',    'formatted',0
6,'$file.outputeigenhess','unknown','formatted',0
10,'.min_hess',    'old',    'formatted',0
11,'.minpair',    'unknown',    'formatted',0
20,'$file.struct',    'old',    'formatted',0
22,'$file.hess',    'unknown',    'formatted',0
23,'$file.ineigenhess',   'unknown',    'formatted',0
theend
breaksw

case patchsymm:
set exe = patchsymm
cat << theend > $def
 6,'$file.outputpatch','unknown','formatted',0
20,'$file.struct',    'old',    'formatted',0
21,'$file.struct_patchsymm',    'unknown',    'formatted',0
theend
breaksw

case clmcreate:
set exe = clmcreate
cat << theend > $def
6, '$file.outputcreate','unknown','formatted', 0
17,'$file.clmsum',     'old',    'formatted',  0
18,'$file.clmsum_new',     'unknown','formatted',  0
20,'$file.struct',       'old',    'formatted', 0
21,'$file.increate',    'unknown','formatted', 0
theend
breaksw

case clmaddsub:
set exe = clmaddsub
if ($updn == '' ) set updn=sum
cat << theend > $def
11,'$file.struct',       'old',    'formatted',       0
12,'old.clm$updn',     'old',    'formatted',  0
13,'old_super.clm$updn',     'old','formatted',  0
14,'new_super.clm$updn',       'old',    'formatted', 0
15,'$file.clm$updn',     'unknown','formatted',  0
theend
breaksw

case extend_potential:
set exe = extend_potential
if ($updn == '' ) set updn=sum
cat << theend > $def
6, '$file.output_ext_pot',     'unknown',    'formatted',  0
9 ,'$file.vtotal',       'old',    'formatted',       0
18,'$file.vsp_ext_pot',     'unknown','formatted',  0
20,'$file.struct',       'old',    'formatted',       0
49,'$file.vsp',     'unknown','formatted',  0
theend
breaksw

case arrows:
set exe = arrows
if($?delta) then
cat << theend > $def
6,'$file.outputarrows',     'unknown','formatted',  0
11,'${file}_initial.struct',       'old',    'formatted',       0
12,'${file}_final.struct',     'old',    'formatted',  0
16,'${file}_initial.xsf',     'old','formatted',  0
18,'${file}_delta.xsf',     'unknown','formatted',  0
theend
else
cat << theend > $def
6,'$file.outputarrows',     'unknown','formatted',  0
10,'${file}_initial.scf',       'old',    'formatted',       0
11,'${file}_initial.struct',       'old',    'formatted',       0
15,'${file}_initial.forces',  'unknown',    'formatted', 0
16,'${file}_initial.xsf',     'old','formatted',  0
17,'${file}_forces.xsf',     'unknown','formatted',  0
theend
endif
breaksw

case cif2struct:
set exe = cif2struct
set def = $file.cif
if($?txt) set def = $file.txt
breaksw

case afmsim:
set exe = afmsim
set def = afmsim.def
if (!(-e $file.inafmsim) || (-z $file.inafmsim)) then
      cp $WIENROOT/SRC_templates/template.inafmsim $file.inafmsim
      echo "$file.inafmsim created"
endif
cat << theend > $def
 5,'$file.inafmsim',  'old',    'formatted',0
10,'$file.xsf',       'old',    'formatted',0
11,'${file}_afmsim.xsf','unknown','formatted',0
theend
breaksw

case RMTCheck:
set exe = RMTCheck$cmplx
set RMV = clm
if ($?vresp) set RMV = vresp
   if ($updn == '') then
set RSS = val ; if ($?Rsum) set RSS = sum
cat << theend > $def
 6,'$file.outputRMT',  'unknown','formatted',0
 8,'$file.struct',   'old',    'formatted',0
 9,'$file.${RMV}$RSS',   'unknown','formatted',0
theend
   else
set RSS = val ; if ($?Rsum) set RSS = ''
cat << theend > $def
 6,'$file.outputRMT$updn','unknown','formatted',0
 8,'$file.struct',      'old',    'formatted',0
 9,'$file.${RMV}$RSS$updn',    'unknown','formatted',0
theend
   endif
breaksw

case join_vectorfiles: # for backwards-compatibility
case joinvec:
set exe=joinvec
set dopara=1 para=para
cat <<EOF >$def
  4,'$file.klist',             'old',    'formatted',  0
  5,'$file.in1$cmplx1',        'old',    'formatted',  0
 20,'$file.struct',   	       'old',    'formatted',  0
 50,'$file.energy$hf$so$updn', 'old',    'formatted',  0
 51,'$file.energy$hf$so$updn', 'unknown','formatted',  0
EOF
if (! $?enefile) then
  cat <<EOF >>$def
 10,'${scratch}$file.vector$sc$hf$so$updn', 'old',    'unformatted',0
 11,'$file.vector$sc$hf$so$updn',	    'unknown','unformatted',0
EOF
endif
breaksw

### wien2wannier stuff ###
case w2w:
set exe = w2w$cmplx$para
set suf
if ( $para == para ) then
    set dopara = 1
    set suf    = _1
endif
if ( $so == so && $updn == '' ) then
  error "w2w: -so is only allowed with -up/-dn"
endif
set soupdn=$so$updn
set w90updn=$updn
set vecso   =  $file.vector$sc$hf$so$suf
set vecsoup = {$file.vector$sc$hf$so}up$suf
if ( $so == so &&                        \
      ( -e $vecso   && ! -z $vecso    ) && \
    ! ( -e $vecsoup && ! -z $vecsoup ))    \
  then
  if      ( $updn == up ) then
    set soupdn=so
  else if ( $updn == dn) then
    set soupdn=sodn
  endif
  set updn=
endif
unset vecso vecsoup suf

cat <<EOF >$def
  5,'$file.inwf$updn',       'old',    'formatted',  0
  6,'$file.outputwf$w90updn',   'unknown','formatted',  0
  7,'$file.amn$w90updn',     'unknown','formatted',  0
  8,'$file.mmn$w90updn',     'unknown','formatted',  0
 10,'${scratch}$file.vector$sc$hf$soupdn','old','unformatted',0
 11,'$file.nnkp',	     'old',    'formatted',  0
 12,'$file.eig$updn',	     'unknown','formatted',  0
 18,'$file.vsp$updn',        'old',    'formatted',  0
 20,'$file.struct',   	     'old',    'formatted',  0
 50,'$file.energy$sc$hf$soupdn', 'old', 'formatted', 0
 51,'$file.fermi$updn'       'old',    'formatted',  0
EOF
breaksw

case wplot:
set exe = wplot$cmplx$para
set soupdn=$updn
if ( $so == so ) set soupdn=
if ( $para == para ) set dopara=1
set inwplot=$file.inwplot$updn
cat <<EOF >$def
  5,'$inwplot',     'old',     'formatted',          0
  6,'$file.outputwplot$updn', 'unknown', 'formatted',          0
  7,'$file.grid$updn',        'unknown', 'formatted',          0
 10,'${scratch}$file.vector$sc$hf$so$updn','old','unformatted',0
 18,'$file.vsp$updn',         'old',     'formatted',          0
 20,'$file.struct',   	      'old',     'formatted',          0
 21,'$file.psink$updn',       'unknown', 'formatted',          0
 22,'$file.psiarg$updn',      'unknown', 'formatted',          0
 31,'$file.inwf$updn',        'unknown', 'formatted',          0
 32,'$file.chk$soupdn',       'old',     'unformatted',        0
 33,'$file.wfrot$soupdn',     'unknown', 'formatted',          0
EOF
if (! $?deffile_only) then
    if (! -e $inwplot || -z $inwplot) then
        cat <<EOF
Input file \`$inwplot' not found.  It will be copied from a template.
Please edit and re-run \`x wplot'.
EOF
        cp -v $WIENROOT/SRC_templates/case.inwplot $inwplot
        exit(0)
    endif
    set tmp=`mktemp inwf.XXX`
    checkinwplot_lapw <$inwplot >$tmp
    if ($status == 2) then      # new `inwplot' generated
        mv $inwplot $inwplot.old
        mv $tmp $inwplot
        cat <<EOF
Warning: The format of case.inwplot changed in Wien2k 16.  Your input
file \`$inwplot' has been converted to the new format.  The original
is still available as \`$inwplot.old'.

To use the converted file, just run \`x wplot' again.
EOF
        exit(0)
    else
        # either $inwplot checked out or there was an error -- we try
        # to continue anyway
        rm $tmp
    endif
    unset tmp
endif
set def = ($def $wf)
breaksw

case find_bands:
case findbands:
## adapted from spaghetti
set typ=1
set updnso=$updn
if ($hf == hf) then
    set typ=hf
endif
if ($so == so) then
    set typ=so
    set updnso=
endif
if ($para == para) then
    set cnum=0
    if(-f .processes) then
	@ cnum=`grep -ce "^[0-9][0-9]* :" .processes`
    endif
    #the original file will only be removed if there are sources to concat
    if(-f "$file.output$typ$updnso" && $cnum>0) then
	rm "$file.output$typ$updnso"
    endif
    set count=1
    while($count <= $cnum)
        cat "$file.output$typ${updnso}_$count" >>"$file.output$typ$updnso"
	@ count++
    end
    echo $file.output$typ$updnso created from $cnum parallel files
endif
cat >$def <<EOF
  5,'$file.infind',           'old',    'formatted', 0
  6,'$file.outputfind$updn',  'unknown','formatted', 0
 51,'$file.output$typ$updnso','old',	'formatted', 0
EOF
if ( ! $?efermi ) then
  if ( -e $file.fermi$updn && ! -z $file.fermi$updn ) then
    set efermi = `cat $file.fermi$updn`
  else
    echo "Warning: Fermi energy not supplied and $file.fermi$updn not found."
    echo "         Continuing with EF=0."
    set efermi = 0
  endif
endif
echo $emin $emax $efermi > $file.infind
set exe = findbands
breaksw

case combine_spinfiles:
case w2waddsp:
true >$def
if (( -e $file.mmnup && ! -z $file.mmnup ) ^ \
    ( -e $file.mmndn && ! -z $file.mmndn )) then
  error "w2waddsp: mmn file present for one spin only"
endif
if (( -e $file.amnup && ! -z $file.amnup ) ^ \
    ( -e $file.amndn && ! -z $file.amndn )) then
  error "w2waddsp: amn file present for one spin only"
endif
if (! ( -e $file.amnup && ! -z $file.amnup ) && \
    ! ( -e $file.mmnup && ! -z $file.mmnup )) then
  error "w2waddsp: neither mmn nor amn files present -- nothing to do"
endif

if ( -e $file.mmnup && ! -z $file.mmnup ) then
  cat >>$def <<EOF
 11, '$file.mmnup',  'old',          'formatted', 0
 12, '$file.mmndn',  'old',          'formatted', 0
 13, '$file.mmn',    'unknown',      'formatted', 0
EOF
endif

if ( -e $file.amnup && ! -z $file.amnup ) then
  cat >>$def <<EOF
 21, '$file.amnup',  'old',          'formatted', 0
 22, '$file.amndn',  'old',          'formatted', 0
 23, '$file.amn',    'unknown',      'formatted', 0
EOF
endif
set exe=w2waddsp
breaksw

case wannier90:
set exe=($argv1)
set def=
breaksw

case shift_energy:
case shifteig:
if ( ! $?efermi ) then
  error 'shifteig: -efermi must be given'
endif
cat >$def <<EOF
 11, '$file.eig$updn',  'old', 'formatted', 0
EOF
set exe=shifteig
set def=($def $efermi)
breaksw

case convert_Hamiltonian:
case convert_hamiltonian:
case convham:
cat >$def <<EOF
  4, '$file.klist$band1',   'unknown',    'formatted', 0
  8, '$file.struct',        'old',        'formatted', 0
  9, '${file}_hr.dat$updn', 'old',        'formatted', 0
 10, '$file.hk$updn',       'unknown',    'formatted', 0
EOF
set exe=convham
breaksw
### end w2w   ###

default:
error	command $command does not exist
breaksw

endsw

if ($?deffile_only) then
  if($exe == lapw1para || $exe == lapw1cpara ) then
   if ( $updn == up ) then
      set exe = ($exe -up)
   else if ($updn == dn ) then
      set exe = ($exe -dn)
   endif
   $t $bin/$exe -norun $cmplx2 $scratchstring  $def 
  endif
  rm $running
  exit(0)
endif

if ( $para == para && $dopara) then
   if($exe == lapw1para || $exe == lapw1cpara ) then
      set exe = ($exe $scratchstring )
   endif
   if ( $updn == up ) then
      set exe = ($exe -up)
   else if ($updn == dn ) then
      set exe = ($exe -dn)
   endif
   if ($cmplx == c ) then
      set exe = ($exe -c)
   endif
   if ($sc == s ) then
      set exe = ($exe -sc)
   endif
   if ($hf == hf) then
      set exe = ($exe -hf)
   endif
   if ($so == so) then
      set exe = ($exe -so)
   endif
   if ($eece == eece) then
      set exe = ($exe -eece)
   endif
   if ($band1 == '_band') then
      set exe = ($exe -band)
   endif
   if ($nmrhf == 'nmrhf') then
      set exe = ($exe -nmrhf)
   endif
   if ($gw == 'gw') then
      set exe = ($exe -gw)
   endif
   if ($redklist == 'redklist') then
      set exe = ($exe -redklist)
   endif
   if ($vnonloc == 'slater') then
      set exe = ($exe -slater)
   endif
   if ($vnonloc == 'kli') then
      set exe = ($exe -kli)
   endif
endif  	

echo $exe >>$running
$t $bin/$exe $def 

if($status != 0) then
  echo "error: command   $bin/$exe $def   failed"
  if ($?qtl || $?alm || $?almd || $?qdmft || $?band || $?fermi || $?efg || $?emin1 || $?emax1 ) then
    if( -e .oldin2 ) mv .oldin2 $file.in2$cmplx
  endif
  if ($?rxesw ) then
    if( -e .oldint ) mv .oldint $file.int
  endif
  if (-f $running) rm $running
  exit(9)
endif
if ("$exe" == 'pairhess' & $?copy ) then
  echo .minpair copied
  cp .minpair .min_hess
  cp .minpair .minrestart
endif

set lapw2test=`echo $exe | cut -c 1-5`
if("$lapw2test" == 'lapw2') then
    if ($?qtl || $?alm || $?almd || $?qdmft || $?band || $?fermi || $?efg || $?emin1 || $?emax1 ) then
      if( -e .oldin2 ) mv .oldin2 $file.in2$cmplx
    endif
    if(! $?in1orig & ! $?band & ! $?emin1 & ! $?emax1 & ! $?eece1 &  ! $?updn1 ) then
#    if(! $?in1orig & ! $?band & ! $?emin1 & ! $?emax1  ) then
	if( -e $file.scf2$sc$updn && ! -z $file.scf2$sc$updn) then 
	    if($cmplx == 'c') then
              if(! (-e $file.in1$cmplx$sc && ! -z $file.in1$cmplx$sc)) set cmplx
            endif 
	    set eferm=`grep ':FER  :' $file.scf2$sc$updn|cut -f 2 -d=`
	    set efold=`head -1 $file.in1$cmplx${sc}|cut -c11-17 | sed -e "s/[a-zA-Z(,=]//g"`
            if($#efold == 0 ) set efold=0.5
#LDM Addition/change
            set mixf=0.6666666666667
            if(! (-e $file.inm && ! -z $file.inm)) then
              set testmsr=`head -1 $file.inm | grep "MSR[12]a" | cut -c1-3`
              set testmsr1=`head -1 $file.inm | grep "MSECa" | cut -c1-5`
              if($testmsr1 == 'MSECa') set testmsr=MSR
              if ($testmsr == 'MSR') set mixf=0.5
            endif
            # allow for max change of ef-old +- 0.2, pratt mix
            set eferm=`echo " if ($eferm > $efold + 0.2) {$efold + 0.2} else if($eferm < $efold - 0.2) {$efold - 0.2} else ($eferm*$mixf+$efold*(1-$mixf) ) " | bc -l`
#            set eferm=`echo " if ($eferm > $efold + 0.2) {$efold + 0.2}  \
#                              else if($eferm < $efold - 0.2) {$efold - 0.2} \
#                              else ($eferm*$mixf+$efold*(1-$mixf) ) " | bc -l`
	    set modus=`head -1 $file.in1$cmplx${sc} | cut -c1-5`
	    echo "$modus  EF=$eferm   (WFFIL, WFPRI, ENFIL, SUPWF) " >$file.in1$cmplx${sc}_tmp
	    tail -n +2 $file.in1$cmplx${sc} >> $file.in1$cmplx${sc}_tmp
	    mv $file.in1$cmplx${sc}_tmp $file.in1$cmplx${sc}
	endif
    endif
endif

clear:
#cleanup
  if ($?rxesw ) then
    if( -e .oldint ) mv .oldint $file.int
  endif
if (-f $running) rm $running
exit(0)

error:
rm $running

help:					#help exit 
cat << theend 

USAGE:	$0 PROGRAMNAME [flags] 

PURPOSE:runs WIEN executables: afminput,afmsim,aim,arrows,broadening,cif2struct,
      clmaddsub,clmcopy,clminter,convham,conv2prim,dftd3,dipan,dmftproj,
      dstart,eosfit,eosfit6,filtvec,findbands,fleur2wien,hex2rhomb,hf,
      initxspec,irrep,joint,joinvec,kgen,kram,nlvdw,lapw0,lapw1,lapw2,
      lapw3,lapw5,lapw7,lapwdm,lapwso,lcore,lorentz,lstart,mini,mixer,nn,
      optimize,orb,pairhess,pes,plane,read_vorb_files,rhomb_in5,sgroup,shifteig,
      spaghetti,struct2cif,struct2poscar,struct_afm_check,sumpara,supercell,
      symmetry,symmetso,telnes3,tetra,txspec,wannier90,w2w,w2waddsp,wplot,xspec,
      3ddens
FLAGS:
-f FILEHEAD ->	FILEHEAD for path of struct & input-files
-t/-T ->	suppress output of running time
-h/-H ->	help
-d    ->	create only the def-file 
-up   ->	runs up-spin
-dn   ->	runs dn-spin
-ud   ->	runs up/dn-crossterm
-sc   ->	runs semicore calculation
-c    ->	complex calculation (no inversion symmetry present)	
-p    ->        run lapw0/1/2/hf/so/dm/optic in parallel (needs .machines or .processes file)
-scratch dir/ ->defines (and makes) $SCRATCH variable
-half ->        run lstart/dstart/lapw0 for DFT-half
-grr  ->        lapw0 for mBJ or hf (using $file.in0_grr)
-eece ->        for hybrid-functionals (lapw0,lapw2,mixer,orb,sumpara)
-band ->        for lapw1/2/hf bandstructures: uses *klist_band
-orb  ->	runs lapw1 with LDA+U/OP or B-ext correction, mixer with dmat
-it   ->	runs lapw1 with iterative diagonalization
-noHinv   ->	runs lapw1 with iterative diag. without  Hinv
-noHinv0  ->	runs lapw1 with iterative diag. writing new Hinv
-nohns ->	runs lapw1 without HNS
-nmat_only->	runs lapw1 and yields only the matrixsize
-nmr  ->	runs lapw1 in NMR mode
-in1orig  ->	runs lapw2 but does not modify case.in1 
-emin X ->	runs lapw2 with EMIN=X (in $file.in2$cmplx1)
-all X Y ->	runs lapw2 with ALL and E-window X-Y (in $file.in2$cmplx1)
-qtl  ->        runs lapw2 and calculates QTL 
-alm  ->        runs lapw2 and calculates ALM,BLM 
-almd  ->       runs lapw2 and calculates ALM,BLM in lapw2 for DMFT (Aichhorn)
-qdmft ->       runs lapw2 and calculates charges including DMFT (Aichhorn)
-help_files ->  runs lapw2 and creates case.helpXX files 
-vresp->        for lapw2 and mixer, creates case.vrespval/sum (TAU/meta-GGA)
-fermi->        runs lapw2 with FERMI switch
-efg  ->        runs lapw2 with EFG switch
-so   ->	runs lapw2/optic/spaghetti with def-file for spin-orbit calc.
-hf  ->         runs lapw2 with Hartree-Fock/hybrid vectors
-diaghf  ->     calculates only the diagonal elements of HF Hamiltonian
-mode1/2/3 ->   modes 2 and 3 calculate hf with a better MPI scaling for memory
-nonself  ->    calculates hf with Ex only (no eigenvalues/vectors)
-newklist ->    HF/hybrid-DFT calculation starting from a different k-mesh
-redklist ->    HF/hybrid-DFT calculation with reduced k-mesh for the potential
-slater->       calculation of the Slater potential by the HF module
-kli  ->        calculation of the KLI potential by the HF module
-gllb ->        calculation of the GLLB-SC potential
-gw   ->        write in case.gw the diagonal matrix elements of the HF/hybrid Hamiltonian for GW
-fbz  ->	runs kgen and generates a full mesh in the BZ
-fft  ->        runs dstart only up to case.in0_std creation
-super->        runs dstart and creates new_super.clmsum (and not $file.clmsum)
-lcore->        runs dstart with $file.rsplcore (produces $file.clmsc)
-val  ->        runs lapw5/3ddens with normalization factor for files case.clmval,vtotal,vcoul,r2v
-tot  ->        runs lapw5/3ddens with normalization factor for files case.clmsum
-pot  ->        runs lapw5/3ddens with vtotal-files as input
-coulomb ->     runs lapw5/3ddens with vcoul-file as input
-exchange ->    runs lapw5/3ddens with r2v-files as input
-halfr2v ->     runs lapw5/3ddens with r2v_half-files as input
-sel  ->        use reduced vector file in lapw7
-settol 0.000x -> run sgroup with different tolerance
-sigma->        run lstart with case.inst_sigma (autogenerated) for diff.dens.
-dftd3 ->       run mixer with dftd3 forces
-nlvdw ->       run lapw0 with -nlvdw flag (adding the vdW-potential)
-rxes->         run tetra using case.rxes weight file for RXES-spectroscopy.
-rxesw E1 E2->  run tetra and create case.rxes file for RXES for energies E1-E2
-enefile    ->  spaghetti+tetra with case.energy instead case.qtl (only tot-DOS)
                joinvec: only join case.energy_* files
-delta->        run arrows program with difference between two structures
-copy ->        runs pairhess and copies .minpair to .minrestart and .minhess
-telnes  ->     run qtl after generating case.inq based on case.innes
-xspec   ->     run broadening with case.xspec instead of case.elnes
-txt  ->        runs cif2struct using case.txt (see UG)
-pp   ->        run wannier90 in "preprocessing mode"
-wf N ->        run wplot for Wannier function N
-efermi EF  ->  run findbands (unit:Ryd) / shifteig (unit:eV) with Fermi energy EF
-emax Y ->      for findbands
theend
if !($?command) then
  set command
endif

switch ($command)

case afminput:
echo 'x afminput'
breaksw
case afmsim:
echo 'x afmsim'
breaksw
case aim:
echo 'x aim [-c]'
breaksw
case arrows:
echo 'x arrows |-delta] '
breaksw
case broadening:
echo 'x broadening |-xspec -up/dn] '
breaksw
case cif2struct:
echo 'x cif2struct [-txt]'
case clmaddsub:
echo 'x clmaddsub  |-up/dn]'
case clmcopy:
echo 'x clmcopy'
breaksw
case clminter:
echo 'x clminter |-up/dn]'
breaksw
case conv2prim:
echo 'x conv2prim'
breaksw
case struct2poscar:
echo 'x struct2poscar'
breaksw
case dftd3:
echo 'x dftd3'
breaksw
case dipan:
echo 'x dipan'
breaksw
case dmftproj:
echo 'x dmftproj '
breaksw
case dstart:
echo 'x dstart [-up/-dn -fft -super -lcore -half -p]'
breaksw
case eosfit: 
echo 'x eosfit'
breaksw
case eosfit6 
echo 'x eosfit6'
breaksw
case fleur2wien:
echo 'x fleur2wien'
breaksw
case initxspec: 
echo 'x initxspec [-up/-dn]'
breaksw
case irrep: 
echo 'x irrep [-so -up/-dn -p -hf -scratch dir]'
breaksw
case joint: 
echo 'x joint [-up/-dn -hf -scratch dir]'
breaksw
#case join_vectorfiles: 
#echo 'x join_vectorfiles [-up/-dn/-so/soup/-sodn] [-c] case number_of_parallel_files'
#breaksw
case kgen: 
echo 'x kgen [-so -fbz -hf]     (-so switch does not add inversion )'
breaksw
case kram: 
echo 'x kram [-up/-dn]'
breaksw
case lapw0: 
echo 'x lapw0 [-p -eece -grr -nlvdw -half]'
breaksw
case lapw1: 
#echo 'x lapw1 [-c -up/-dn -it -noHinv -noHinv0 -p -nohns -orb -band -nmat_only -nmr -scratch dir]' # JH commented
echo 'x lapw1 [-c -up/-dn -it -noHinv -noHinv0 -p -nohns -orb -band -nmat_only -nmr -scratch dir -lom10]' #JH added

breaksw
case lapw2: 
echo 'x lapw2 [-c -up/-dn -p -so -orb -qtl -alm -almd -qdmft -fermi -efg -hf -redklist -band -eece -vresp -in1orig -help_files -emin X -all X Y -scratch dir ]'
breaksw
case hf: 
echo 'x hf [-c -up/-dn -p -band -diaghf -gw -mode1/2/3 -nonself -newklist -redklist -slater -kli -nmrhf -scratch dir]'
breaksw
case lapw3: 
echo 'x lapw3 '
breaksw
case lapw5: 
echo 'x lapw5 [ -up/-dn -val/-tot -pot/-coulomb/-exchange/-halfr2v ]'
breaksw
case 3ddens: 
echo 'x 3ddens [ -up/-dn -val/-tot -pot/-coulomb/-exchange/-halfr2v ]'
breaksw
case filtvec: 
echo 'x filtvec [-c -up/-dn -hf -scratch dir ]'
breaksw
case lapw7: 
echo 'x lapw7 [-c -up/-dn -sel -hf -scratch dir]'
breaksw
case lapwdm: 
echo 'x lapwdm [ -up -p -c -hf  -scratch dir]'
breaksw
case lapwso: 
echo 'x lapwso [ -up -p -c -orb -scratch dir ]'
breaksw
case lcore: 
echo 'x lcore [-up/-dn]'
breaksw
case lorentz: 
echo 'x lorentz [-up/-dn]'
breaksw
case lstart: 
echo 'x lstart [-sigma -half]'
breaksw
case mini: 
echo 'x mini'
breaksw
case mixer: 
echo 'x mixer [-eece -orb -dftd3 -vresp]'
breaksw
case nn: 
echo 'x nn'
breaksw
case nlvdw: 
echo 'x nlvdw [-p]'
breaksw
case optic: 
echo 'x optic [-c -up/-dn -so -p -hf  -scratch dir]'
breaksw
case optimize: 
echo 'x optimize'
breaksw
case read_vorb_files:
echo 'x read_vorb_files [ -up/-dn ]'
breaksw
case orb: 
echo 'x orb [ -up/-dn/-ud -eece]'
breaksw
case pairhess: 
echo 'x pairhess [-copy]'
breaksw
case pes: 
echo 'x pes [-up/-dn]'
breaksw
case plane: 
echo 'x plane  ( needs plane.input, see   head $WIENROOT/SRC_trig/plane.f )'
breaksw
case qtl: 
echo 'x qtl [ -up/-dn -so -p -telnes -hf -scratch dir]'
breaksw
case sgroup: 
echo 'x sgroup [-settol 0.000x]  (try 0.001 - 0.0000001)'
breaksw
case spaghetti: 
echo 'x spaghetti [-up/-dn -so -p -hf -enefile]'
breaksw
case struct2cif:
echo 'x struct2cif '
breaksw
case struct_afm_check:
echo 'x struct_afm_check '
breaksw
case sumpara: 
echo 'x sumpara -d [-up/-dn/-ud -eece]     and than '
echo 'sumpara [up/dn]sumpara.def #_of_processors'
breaksw
case supercell: 
echo 'x supercell'
breaksw
case symmetry: 
echo 'x symmetry'
breaksw
case symmetso: 
echo 'x symmetso [-c]'
breaksw
case tetra: 
echo 'x tetra [-up/-dn -rxes  -rxesw E1 E2 -hf -enefile -so]'
breaksw
case txspec: 
echo 'x txspec [-up/-dn]'
breaksw
case xspec: 
echo 'x xspec [-up/-dn]'
breaksw
case telnes3:
echo 'x telnes3 [-up/-dn -hf]'
breaksw
case RMTCheck:
echo 'x RMTCheck [-up/dn -vresp -sum]'
echo '-up/dn flags as normal'
echo '-vresp to analyze this'
echo '-sum   to analyze total density rather than just valence'
breaksw
### w2w stuff ###
case w2w:
echo 'x w2w [-up/-dn -c -so -p]'
breaksw
case wplot:
echo 'x wplot [-up/-dn -c -so -p -wf N]'
breaksw
case find_bands:
case findbands:
echo 'x findbands (-emin e -emax E | -all e E) [-up/-dn -so -hf -efermi EF]'
breaksw
case join_vectorfiles:
case joinvec:
echo 'x joinvec [-up/-dn -so -enefile]'
breaksw
case combine_spinfiles:
case w2waddsp:
echo 'x w2waddsp'
breaksw
case wannier90:
echo 'x wannier90 [-up/-dn -so] | -pp'
breaksw
case shift_energy:
case shifteig:
echo 'x shifteig [-up/-dn] -efermi EF'
breaksw
case convert_hamiltonian:
case convert_Hamiltonian:
case convham:
echo 'x convham [-band]'
breaksw
### end w2w   ###

default:
echo 'USE: x -h PROGRAMNAME   for valid flags for a specific program'
breaksw

endsw
if (-e $running) rm $running

exit(1)