[molpro-user] The problem about a reversed loop to optimize CH3Cl(Cs) with casscf method

[Peter Knowles]

On 10 Sep 2012, at 08:09, 付铭凯 <fumingkai at iccas.ac.cn> wrote:

> Generally speaking, I have two question:
> 1. the value of rch, alpha,beta and delta in next loop is the  the result of previous or not?(I mean the result of previous cycle or the initial value I set)
Yes, the variables are not reset in any way when a loop completes.
> 2. How to make the second loop run in reversed direction when the the number of first      loop is even?(I want to use IF command,but "i" is total count value.And I also don't know the command of reverse loop)
direction=-1
do ir1=1,#distance1
direction=-direction
first=1,last=#distance2
if (direction.lt.0) then
first=#distance2,last=1
endif
do ir2=first,last,direction
...
> 

Peter


--
Prof. Peter J. Knowles             
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