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The S matrix depends on kappa (it's an integral which contains r^(2*alpha)), but it doesn't change between SCF iterations; So we should precompute S(kappa) and factorize it (LU or similar); then in each SCF iteration only compute regular eigenproblem
Once previous point is done, investigate if Gauss-Lobatto can be used to obtain a diagonal S, which would speedup the application of factorized S, similarly as the Schroedinger solver
The text was updated successfully, but these errors were encountered:
TODO:
S
matrix depends on kappa (it's an integral which containsr^(2*alpha)
), but it doesn't change between SCF iterations; So we should precomputeS(kappa)
and factorize it (LU or similar); then in each SCF iteration only compute regular eigenproblemThe text was updated successfully, but these errors were encountered: