Comments (2)
Thanks for raising this issue! I agree with your suggestion. However, we need to make it clear in the documentation that y
for equilibrium
, rootfinder
, and minimize
are different. In rootfinder
, it's the direct output of the function. In equilibrium
, it is the y - func(y)
(i.e. the difference between the parameters and the output of the function).
Note that in DQC we use the equilibrium
method where y
is the density matrix (if I remember it correctly), not the energy. So would your proposal be enough for your purpose?
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Inside the context of _nonlin_solver
, y
indeed refers to the newfcn
, i.e. the difference between scp
and scp2scp(scp)
. However, x
in _nonlin_solver
is the self-consistent parameter itself, which can be used to obtain the density matrix and hence the energy, if I'm not mistaken. This would be done by defining a terminator object which has access to the _engine.scp2dm
and _engine.dm2energy
methods, and whose termination_criterion
method could be passed into DQC, Equilibrium, and _nonlin_solver
.
@mfkasim1 I will create a PR with my suggested edits for you to review, which will reference this issue.
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