writeorbMC

#!/bin/bash
# split comma-separated orbital coefficients file to max $NNUM values in a row
# and decorate with the MOLCAS info

NNUM=5

UHF=0
ORIGIN=0

IFS='' read -r line < "$1"
IFS=',' read -ra dimsym <<< "$line"
#echo $dimsym, number of symmetries: ${#dimsym[*]}
# Molcas head
echo "#INPORB 2.2"
echo "#INFO"
echo "* Molpro orbitals"
echo $UHF ${#dimsym[*]} $ORIGIN
echo ${dimsym[*]}
echo ${dimsym[*]}
echo "*read from the Molpro file"
echo "#ORB"

awk -F"[, ]" -v nnum=$NNUM -v dimstr="${dimsym[*]}" '
BEGIN {
  ndim=split(dimstr,dims," ");
  sym=1;
  orb=1;
}
(NR>1 && NF>0){
  printf "%s %d %d\n", "* ORBITAL", sym, orb;
  len=0;
  for(i=1;i<=NF;i++){
    if ($i!="") { 
      if (substr($i,1,1) == "-")
        printf " %s", $i;
      else
        printf "  %s", $i;
      len++; 
      if (len>=nnum || i==NF){
        printf "\n";
        len=0;
      }
    }
  } 
  ++orb;
  if (orb>dims[sym]) {
    ++sym;
    orb=1;
  }
}
' "$1"