problem with force->qqrd2e

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1

Dear all,

I encountered a problem with variable force->qqrd2e. Previously, I use force->qqr2e in my code to convert unit and it works fine. Recently, I found it might be better to used qqrd2e. But when I replaced qqr2e with qqrd2e, the computation crashed. I print the value of qqrd2e on the screen and found it was zero. I have included “force.h” in the header file zone but it doesn’t work. Hope for suggestions.

By the way, even if I put dieletric command in the input file, it still doesn’t work.

Thanks in advance.

Han

2

OK, I find out why the problems happen. I define a private variable qqrd2e in the new class and initiate it with force->qqrd2e in the constructor of the class. But what actually happens is that the force class is constructed after fix class so the initial value of qqrd2e is incorrect. Hope it helps someone who has the same issue.