theochem / PyCI

A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
http://pyci.qcdevs.org/
GNU General Public License v3.0
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Closest N-representable Density Matrix (Semidefinite and Equality Constraints) #46

Open AlexandreDeCamargo opened 2 months ago

AlexandreDeCamargo commented 2 months ago

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

PaulWAyers commented 2 months ago

With equality constraints, there are three cases:

$$ \begin{split} \text{Tr}[\mathbf{B}_m \Gamma] &> \epsilon \ \text{Tr}[\mathbf{B}_m \Gamma] &< \epsilon \ \left|\text{Tr}[\mathbf{B}_m \Gamma]\right| &\leq \epsilon \end{split} $$

Here $\epsilon$ is a threshhold to determine how tightly the constraint is required to hold.

If case 3 then there is no need to worry about the constraint.

If case 1 you use that inequality constraint; if case 2 you multiply $\mathbf{B}_m$ by $-1$ and it becomes case 1.

Does this help?