我有一个很大的文件,其中包含许多不必要的东西,需要将其过滤掉。所以让我感到有趣的事情是这样的:
iteration # 20 ecut= 36.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.07E-13, avg # of iterations = 3.8
total cpu time spent up to now is 351441.3 secs
End of self-consistent calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
highest occupied, lowest unoccupied level (ev): 2.2896 4.1062
好,所以我需要计算:Bg = ELUMO-EHOMO,而ELUMO和EHOMO是最高和最低占用值。问题是我想要这样的输出:
Iteration #<number>
Bg=xxx
我的2个问题:1。我可以通过'最高'-字符串grep,这样我就可以得到每一行:
highest occupied, lowest unoccupied level (ev): 2.3005 4.0791
但是如何将变量设置为最高和最低空闲水平?
2。因为不是每次迭代都给我未占用级别的值(然后我想跳过它),所以我应该如何grep /查找到始终具有迭代次数和未占用级别?
我会用cut。
highest occupied, lowest unoccupied level (ev): 2.3005 4.0791
与以上一行...
rawvar=$(grep "highest" | cut -d':' -f2)
prefix=$(grep "highest" | cut -d':' -f1)
number1=$(echo "${rawvar}" | tr -s ' ' | sed s'@^ @@' | cut -d' ' -f1)
number2=$(echo "${rawvar}" | tr -s ' ' | sed s'@^ @@' | cut -d' ' -f2)
echo "${prefix} ${number1} ${number2}"