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Dear Huanchen, I notice that the default value of dav_def_max_size is 50. This parameter is only useful for determining multiple eigenstates, right? If I only care about the ground state, will this parameter be used and affects the computation time? Best, |
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No. It can affect ground state calculations, if the printed
Reducing this number can save memory cost, but it can potentially increase the required Computing more than one root (eigenstates) will significantly increase the required |
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block2::IterativeMatrixFunctions::davidson
implements the Davidson algorithm (for the standard eigenvalue problem "Hc=Ec") described in the link https://gqcg-res.github.io/knowdes/the-davidson-diagonalization-method.html and Davidson's 1975 paper, and the last paragraph in the link "In case the dimension of the subspace matrix is getting too big..." explains the deflation/restart process.dav_def_max_size
is the "predetermined maximum subspace dimension".The
block2::IterativeMatrixFunctions::davidson_generalized
implement…