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CoulombVertexDecomposition.hpp File Reference
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Classes

class  sisi4s::CoulombVertexDecomposition
 Decomposes the Coulomb vertex $\Gamma_{rG}^q$ into the factor orbitals $\Pi_{qR}$ and the Coulom factors $\Lambda_{GR}$. The decomposition is done with a regularized alternating least squares (RALS) algorithm, requiring only a few dozen steps for sufficient convergence. Note that currently the employed fit is $\Pi_{qR}\Pi_{rR}\Lambda_{GR}$ rather than the form with $\Pi_{qR}$ conjugated. More...
 

Namespaces

namespace  sisi4s