From NWChem
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| 3:37:09 PM PST - Mon, Nov 4th 2019 |
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So I have been trying to do cdft and have been running into terrible convergence issues and have been trying to better understand the code by reading the source code. In reviewing the cdft_newt subroutine in cdft_util.F I am confused about the following.
do i = 1, nconstr
grad_old(i) = grad(i)
p(i) = -grad(i)
enddo
c use svd in case there are redundant constraints
do i = 1, nconstr
p(i) = 0.d0
enddo
Why is p(i) initialized to -grad(i) in the first loop then immediately initialized to zero in the second loop?
thanks,
Jason
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Edited On 3:38:11 PM PST - Mon, Nov 4th 2019 by Jdhoward
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