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Orbital optimization uses redundant parameters #122

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kevinsung opened this issue Dec 17, 2024 · 0 comments
Open

Orbital optimization uses redundant parameters #122

kevinsung opened this issue Dec 17, 2024 · 0 comments

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@kevinsung
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The orbital optimization routine accepts a list of parameters k_flat of length n_orbitals**2. It is then used to construct an antisymmetric matrix:

p = jnp.reshape(k_flat, (num_orbitals, num_orbitals))
K = (p - jnp.transpose(p)) / 2.0

A real-valued antisymmetric matrix is parameterized by its upper triangle excluding the diagonal, so only n_orbitals * (n_orbitals - 1) / 2 parameters are needed. Eliminating the redundant parameters should improve the convergence of the optimization.

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