[CSC 335] DFTNMR Question

[Andrew J. Pounds]

On 12/04/2017 12:25 PM, Zechariah David Rice wrote:
> Okay thanks.
>
> About Project 2, I had a few questions:
>
> 1. I understand everything up to the other two methods to solving the 
> function. How would you solve it iteratively and directly?
So to solve it directly take equation 5 on the handout and convert it to 
equation 6 by moving the inverse to the other side of the equation.  Now 
you have a direct matrix equation.   Once you have it in that form you 
can also use the iterative solver method we discussed in class to 
recover the "y" vector.
>
> 2. Do you want these executables to be based around different 
> programs? Or should it all be in one program?

It would be nice if it was one program, but if it is easier for you to 
create three different programs then I'll be fine with that.  If you do 
the latter, please make it easy for me to distinguish between the types 
-- maybe something like...

dftnmr_inverse
dftnmr_direct
dftnmr_iterative

as filenames.

-- 
Andrew J. Pounds, Ph.D.  (pounds_aj at mercer.edu)
Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627
http://faculty.mercer.edu/pounds_aj

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