theochem / theochem/PyCI

Closest N-representable Density Matrix (Semidefinite and Equality Constraints)

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Dominant language
C++
Stars
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Forks
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Description

Semidefinite Constraints

In the Semidefinite Constraints the first step is to map the the density matrix, $\Gamma$ , to a positive semidefinite constraint. Do we have the definition of $\mathcal{L}(\Gamma)$ ?

Equality Constraints

In the Equality Constraints part if the equality is not satisfied do we need to check if $Tr[\mathbf{B}_m \Gamma] > 0$. If it's not, should we then replace $\mathbf{B}_m$ with $-\mathbf{B}_m$? After this adjustment, is the projection based on the constraint $Tr[\mathbf{B}_m \Gamma] \leq 0$?"

@PaulWAyers

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Research direction

No source files, tests, or entry points are named. Start by resolving the definitions and projection behavior asked about for the semidefinite and equality constraints; done requires a maintainer-confirmed explanation of L(Γ), the sign check, and the resulting projection constraint.

Written by the indexing model from the issue text.

Assessment

Tech stack
cpp
Domain
hpc
Issue type
Documentation
Difficulty
5/5
Estimated time
Over a week
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

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