Dear Users, I am doing constrained relaxation using harmonic springs.
I have been able to successfully modify constr.f. However, I currently have to set the value of each constraint distance D in constr.f hand, recompile siesta and run the relaxation. I was wondering if I can define a block in the input FDF file and simply set the value D. That way I only have to compile siesta once and use different values of D in the FDF input. How may I do that? Which routines do I have to modify and what special declarations should I include in constr.f? Thank you. Regards, Francisco
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