# Initial condition excitation: I->J （HOMO -> LUMO+5）
I = 102
J = 108
# This is how I,J are mapped to index of the corresponding basis state
# see module lazy.py for more details. This is not the most general way
# of such mapping though.
ex_indx = 1 + (J-LUMO)*(HOMO+1 - Nmin) + (I-Nmin) = 78
# Each entry of the list below is an initial condition. It is also a list
# but containing only 2 elements - first is the time step at which we start
# the dynamics, the second is the index of the excited state configuration
params["iconds"] = [ [0,ex_indx], [25, ex_indx], [49, ex_indx] ]
2、第二种表达方式
# Initial conditions
nmicrost = len(params["states"]) # number of (micro)states
ic = []
i = 0
while i < 10:
j = 0
while j < nmicrost:
ic.append([50*i,j])
j = j + 1
i = i + 1
params["iconds"] = ic
在这种情况下，似乎有更多的initial condition,而且i、 j的取值感觉不清楚（j=0,是否代表LUMO，然后类推），所以也更不清楚这两种表达方式的区别和联系。
最后希望熟悉Pyxaid程序的老师、同学不吝赐教，十分感谢！！！
作者Author: Regina 时间: 2020-8-14 09:20
您好，教程可以发给我一份吗，没有找到官网的教程；QQ邮箱：1059656898@qq.com非常感谢作者Author: zhou9527 时间: 2020-8-22 12:40