linux脚本文件温度转化,求助使用Linux的shell脚本获得热容随温度的变化

已解决，请老师看一下有没有错误。

#Get unscaled ZPE

freqchk $1 N $Tinit $P 1.0 Y N > $tmp

ZPE=`grep "Zero-point correction=" $tmp | awk '{print $3}'`

ZPEscl=`echo "$ZPE*$ZPEfac" |bc | awk '{printf "%16.6f", $0}'`

for ((i=0;i<=$nTstep;i=i+1))

do

Tnow=`echo "$Tinit+$i*$Tstepsize"|bc`

#Using deltaH scale factor

freqchk $1 N $Tnow $P $deltaHfac Y N > $tmp

ZPEtmp=`grep "Zero-point correction=" $tmp | awk '{print $3}'`

Ucorrtmp=`grep "Thermal correction to Energy=" $tmp | awk '{print $5}'`

Hcorrtmp=`grep "Thermal correction to Enthalpy=" $tmp | awk '{print $5}'`

U_0Tcorr=`echo "$Ucorrtmp-$ZPEtmp" |bc | awk '{printf "%16.6f", $0}'`

H_0Tcorr=`echo "$Hcorrtmp-$ZPEtmp" |bc | awk '{printf "%16.6f", $0}'`

# Get Cv

freqchk $1 N $Tnow $P $ZPEfac Y N > $tmp

Cv=`grep "Total           " $tmp | awk '{print $3}'`

#Using entropy scale factor

freqchk $1 N $Tnow $P $Sfac Y N > $tmp

Sscl=`grep "Total           " $tmp | awk '{print $4}'`

Ucorrscl=`echo "$ZPEscl+$U_0Tcorr" |bc | awk '{printf "%16.6f", $0}'`

Hcorrscl=`echo "$ZPEscl+$H_0Tcorr" |bc | awk '{printf "%16.6f", $0}'`

Gcorrscl=`echo "$Hcorrscl-$Tnow*$Sscl/1000/627.5095" |bc -l | awk '{printf "%16.6f", $0}'`

Uscl=`echo "$Ucorrscl+$Eelec" |bc | awk '{printf "%16.6f", $0}'`

Hscl=`echo "$Hcorrscl+$Eelec" |bc | awk '{printf "%16.6f", $0}'`

Gscl=`echo "$Gcorrscl+$Eelec" |bc | awk '{printf "%16.6f", $0}'`

echo "T=" $Tnow "U=" $Uscl "H=" $Hscl "G=" $Gscl "S=" $Sscl "Cv=" $Cv

rm -f $tmp

done