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 #!/bin/bash
 # This shell script plots electron density of states from ORCA output file into txt data usable for plotting. It should work for any single-point calculation, but do not try using it for geometry jobs (i.e. where orbital energies are printed more than once)
 #There are no comments in code because I'm a bit lazy to write them, sorry :-)
 # (c) 2013 Evgeny Tikhonov; mail: lumbrius at gmail dot com
 
 Nel=`grep "Number of Electrons" $1 | awk '{print $6}'`
 
 IsOdd=`echo ${Nel}%2 | bc`
 
 if [ $IsOdd == 1 ];
 then
 
-Norb=`grep "Number of basis functions" $1 | awk '{print $6}'`
+Norb=`grep "Basis Dimension" $1 | awk '{print $5}'`
 Norb0=`echo ${Norb}-1 | bc`
 Norb0_2=`echo ${Norb0}+2 | bc`
 
 echo "function gauss(a,b,c,x){" > gauss_uks_o.awk
 echo "  return a*exp(-(x-b)**2/(2*c))/sqrt(3.1415926535897932*2*c)" >> gauss_uks_o.awk
 echo "}" >> gauss_uks_o.awk
 echo "{" >> gauss_uks_o.awk
 echo "          for (i=x0;i<=x1;i+=0.01)" >> gauss_uks_o.awk
 echo "                  print i\"    \"gauss(\$1,\$2,w,i)" >> gauss_uks_o.awk
 echo "}" >> gauss_uks_o.awk
 
 echo "Give me threshold for electron energy in valence orbitals region [eV] (usually about -30eV is more than enough) and press [ENTER]:"
 read Emin
 
 grep -A${Norb0_2} "SPIN UP ORBITALS" $1 | tail -n${Norb} | awk -v nl=${Emin} '{if (($4 >= nl) && ($2 > 0) ) print $2" "$4}' > ./$1_list_a.tmp
 grep -A${Norb0_2} "SPIN DOWN ORBITALS" $1 | tail -n${Norb} | awk -v nl=${Emin} '{if (($4 >= nl) && ($2 > 0) ) print $2" "$4}' > ./$1_list_b.tmp
 
 echo "Give me gaussian broadening [eV] and press [ENTER]:"
 read Width
 
 X0=`echo \(${Emin}-$Width*5\)/1-1 | bc`
 X1=`tail -n1 ./$1_list_a.tmp | awk '{print $2}'`
 X2=`tail -n1 ./$1_list_b.tmp | awk '{print $2}'`
 [[ `echo ${X1}\>${X2}| bc` == 1 ]] && X1=$X1 || X1=$X2
 X1=`echo ${X1}/1+1 | bc`
 
 echo Occupied region start point X0=$X0
 echo Occupied region end point X1=$X1
 
 awk -f gauss_uks_o.awk -v w=${Width} x0=${X0} x1=${X1} ./$1_list_a.tmp > ./$1_unsorted_a.tmp 2>/dev/null
 awk -f gauss_uks_o.awk -v w=${Width} x0=${X0} x1=${X1} ./$1_list_b.tmp > ./$1_unsorted_b.tmp 2>/dev/null
 awk '{a[$1]+=$2}; END{for (i in a) print i"    "a[i]}' ./$1_unsorted_a.tmp | LC_ALL=en_US.UTF-8 LANG=en_US.UTF-8 sort -g > ./$1.occ_a.txt
 awk '{a[$1]+=$2}; END{for (i in a) print i"    "a[i]}' ./$1_unsorted_b.tmp | LC_ALL=en_US.UTF-8 LANG=en_US.UTF-8 sort -g > ./$1.occ_b.txt
 echo "Results for occupied states (spin up) should be in file $1.occ_a.txt"
 echo "Results for occupied states (spin down) should be in file $1.occ_b.txt"
 join ./$1.occ_a.txt ./$1.occ_b.txt | awk '{print $1"    "$2+$3}' > ./$1.occ.txt
 echo "Results for occupied states (both spin channels) should be in file $1.occ.txt"
 
 echo "Give me threshhold for electron energy in free orbitals region [eV] (usually about 5eV is more than enough) and press [ENTER]:"
 read Emax
 
 grep -A${Norb0_2} "SPIN UP ORBITALS" $1 | tail -n${Norb} | awk -v nl=${Emax} '{if (($4 <= nl) && ( $2 < 1)) print $2" "$4}' > ./$1_list_a.tmp
 grep -A${Norb0_2} "SPIN DOWN ORBITALS" $1 | tail -n${Norb} | awk -v nl=${Emax} '{if (($4 <= nl) && ( $2 < 1)) print $2" "$4}' > ./$1_list_b.tmp
 
 cp gauss_uks_o.awk gauss_uks_f.awk
 sed -i 's/\$1/1/g' gauss_uks_f.awk
 
 X0=`head -n1 ./$1_list_a.tmp | awk '{print $2}'`
 X2=`head -n1 ./$1_list_b.tmp | awk '{print $2}'`
 [[ `echo ${X0}\<${X2}| bc` == 1 ]] && X0=$X0 || X0=$X2
 X0=`echo ${X0}/1-2 | bc`
 X1=`echo ${Emax}/1+1 | bc`
 echo Free region start point X0=$X0
 echo Free region end point X1=$X1
 
 awk -f gauss_uks_f.awk -v w=${Width} x0=${X0} x1=${X1} ./$1_list_a.tmp > ./$1_unsorted_a.tmp 2>/dev/null
 awk -f gauss_uks_f.awk -v w=${Width} x0=${X0} x1=${X1} ./$1_list_b.tmp > ./$1_unsorted_b.tmp 2>/dev/null
 awk '{a[$1]+=$2}; END{for (i in a) print i"    "a[i]}' ./$1_unsorted_a.tmp | LC_ALL=en_US.UTF-8 LANG=en_US.UTF-8 sort -g > ./$1.free_a.txt
 awk '{a[$1]+=$2}; END{for (i in a) print i"    "a[i]}' ./$1_unsorted_b.tmp | LC_ALL=en_US.UTF-8 LANG=en_US.UTF-8 sort -g > ./$1.free_b.txt
 echo "Results for occupied states (spin up) should be in file $1.free_a.txt"
 echo "Results for occupied states (spin down) should be in file $1.free_b.txt"
 join ./$1.free_a.txt ./$1.free_b.txt | awk '{print $1"    "$2+$3}' > ./$1.free.txt
 echo "Results for occupied states should be in file $1.free.txt"
 
 rm ./$1_list_a.tmp
 rm ./$1_list_b.tmp
 rm ./$1_unsorted_a.tmp
 rm ./$1_unsorted_b.tmp
 
 else
 echo Even number of electrons found, going restricted Kohm-Sham mode
 
-Norb=`grep "Number of basis functions" $1 | awk '{print $6}'`
+Norb=`grep "Basis Dimension" $1 | awk '{print $5}'`
 Norb0=`echo ${Norb}-1 | bc`
 Norb0_4=`echo ${Norb0}+4 | bc`
 
 echo "function gauss(a,b,c,x){" > gauss_rks_o.awk
 echo "	return a*exp(-(x-b)**2/(2*c))/sqrt(3.1415926535897932*2*c)" >> gauss_rks_o.awk
 echo "}" >> gauss_rks_o.awk
 echo "{" >> gauss_rks_o.awk
 echo "		for (i=x0;i<=x1;i+=0.01)" >> gauss_rks_o.awk
 echo "			print i\"    \"gauss(\$1,\$2,w,i)" >> gauss_rks_o.awk
 echo "}" >> gauss_rks_o.awk
 
 echo "Give me threshold for electron energy in valence orbitals region [eV] (usually about -30eV is more than enough) and press [ENTER]:"
 read Emin
 
 grep -A${Norb0_4} "ORBITAL ENERGIES" $1 | tail -n${Norb} | awk -v nl=${Emin} '{if (($4 >= nl) && ($2 > 0) ) print $2" "$4}' > ./$1_list.tmp
 
 echo "Give me gaussian broadening [eV] and press [ENTER]:"
 read Width
 
 X0=`echo \(${Emin}-$Width*5\)/1-1 | bc`
 X1=`tail -n1 ./$1_list.tmp | awk '{print $2}'`
 X1=`echo ${X1}/1+1 | bc`
 
 echo Occupied region start point X0=$X0
 echo Occupied region end point X1=$X1
 
 awk -f gauss_rks_o.awk -v w=${Width} x0=${X0} x1=${X1} ./$1_list.tmp > ./$1_unsorted.tmp 2>/dev/null
 awk '{a[$1]+=$2}; END{for (i in a) print i"    "a[i]}' ./$1_unsorted.tmp | LC_ALL=en_US.UTF-8 LANG=en_US.UTF-8 sort -g > ./$1.occ.txt
 echo "Results for occupied states should be in file $1.occ.txt"
 
 echo "Give me threshhold for electron energy in free orbitals region [eV] (usually about 5eV is more than enough) and press [ENTER]:"
 read Emax
 
 grep -A${Norb0_4} "ORBITAL ENERGIES" $1 | tail -n${Norb} | awk -v nl=${Emax} '{if (($4 <= nl) && ( $2 < 1)) print $2" "$4}' > ./$1_list.tmp
 
 cp gauss_rks_o.awk gauss_rks_f.awk
 sed -i 's/\$1/2/g' gauss_rks_f.awk
 
 X0=`head -n1 ./$1_list.tmp | awk '{print $2}'`
 X0=`echo ${X0}/1-2 | bc`
 X1=`echo ${Emax}/1+1 | bc`
 echo Free region start point X0=$X0
 echo Free region end point X1=$X1
 
 awk -f gauss_rks_f.awk -v w=${Width} x0=${X0} x1=${X1} ./$1_list.tmp > ./$1_unsorted.tmp 2>/dev/null
 awk '{a[$1]+=$2}; END{for (i in a) print i"    "a[i]}' ./$1_unsorted.tmp | LC_ALL=en_US.UTF-8 LANG=en_US.UTF-8 sort -g > ./$1.free.txt
 echo "Results for occupied states should be in file $1.free.txt"
 
 rm ./$1_list.tmp
 rm ./$1_unsorted.tmp
 fi