修改：增加了打印最大积分值对应的步数，方便ovito下载所需的结构

1. grep cc REPORT | awk '{print $3}' > cc.dat
   
2.         grep b_m REPORT | awk '{print $2}' > bm.dat
   
3. 
   
4.         read -p "ICONST设置的键数: " period
   
5.         read -p "需要查看的键的排名: " index
   
6. 
   
7.         sed -n "${index}~${period}p" bm.dat > bm.txt
   
8.         sed -n "${index}~${period}p" cc.dat > cc.txt
   
9. 
   
10.         first=$(head -n1 cc.txt)
    
11.         last=$(tail -n1 cc.txt)
    
12. 
    
13.         echo -e "\n"
    
14.         echo "积分完成，结果已保存到 integral.dat"
    
15.         echo "从 $first Å 迭代到 $last Å"
    
16. 
    
17.         paste cc.txt bm.txt | awk 'NR==1 {x_prev=$1;y_prev=$2;sum=0;max=0;max_x=$1;max_step=0;print $1,$2,0;next} {dx=$1-x_prev;sum+=dx*($2+y_prev)/2;if(NR==2||sum>max){max=sum;max_x=$1;max_step=NR-1} print $1,$2,sum;x_prev=$1;y_prev=$2} END {printf "Max Integral: %.6f eV at x = %.6f Å (step %d)\n",max,max_x,max_step>"/dev/stderr"}' > integral.dat
    
18.             ;;

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