wfn=*.fchk
state=(1 2)
[hole-ele]
state ${state}
%process
cub
%command
#!/bin/bash
mkdir -p ${input}_hole
mv hole.cub ${input}_hole/${input}_s${state}_hole.cub
mv electron.cub ${input}_hole/${input}_s${state}_ele.cub
sed -n '/Integral of hole/,/Excitation energy of this state/p' ${output} > ${input}_hole/hole${state}data_${input}.txt
cat << EOF > ${input}_hole/hole.bat
vmd -e hole.vmd
EOF
cat << EOF2 > ${input}_hole/hole.vmd
vcube *.cub
EOF2
mv ${output} ${input}_hole
end

# Bundled by bwpack (banewfn inline conf)
# ConfDir: D:\MyProgram\banewfn\conf

#>>> BANEWFN_INLINE_CONF_BEGIN hole-ele
## bundled module: hole-ele
# # 主逻辑
# [main]
# 18
# 1
# ${logfile:-}        # 输出文件
# ${state:-1}
# 1
# ${grid:-2}
# 
# # 空穴-电子分析
# [cub]
# 10
# ${choice:-1}         # 1=total 2=local 3=cross
# 11
# ${choice:-1}
# 
# [overlap]
# 12
# ${func:2}           # 1=Sm 2=Sr
# 
# # 跃迁密度-transdens.cub
# [transdens]
# 13
# 
# # transition dipole moment density-transdipdens.cub
# [tdm]
# 14
# ${component:-1}   # 1=x, 2=y, 3=z, 4=Norm, sqrt(x^2+y^2+z^2)
# 
# # charge density difference-CDD.cub
# [cdd]
# 15
# 
# # 高斯平滑-Cele.cub,Chole.cub
# [Cele]
# 16
# 
# # 激子结合能
# 18
# 
# # 退出
# [quit]
# 0 
# 0
# 0
# q
#<<< BANEWFN_INLINE_CONF_END hole-ele