From 9071a249fe6a0a0548e3c0ec1196cb82a7ce9c5d Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 29 Jul 2021 22:27:20 +0200 Subject: [PATCH] 10^-4 --- Manuscript/Ec.tex | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Manuscript/Ec.tex b/Manuscript/Ec.tex index 1d67bf4..b14e1ce 100644 --- a/Manuscript/Ec.tex +++ b/Manuscript/Ec.tex @@ -296,7 +296,7 @@ are the one- and two-electron integrals, respectively. Because the size of the CI space is much larger than the orbital space, for each macroiteration, we perform multiple \textit{microiterations} which consist in iteratively minimizing the variational energy \eqref{eq:Evar_c_k} with respect to the $\Norb(\Norb-1)/2$ independent orbital rotation parameters for a fixed set of determinants. After each microiteration (\ie, orbital rotation), the one- and two-electron integrals [see Eqs.~\eqref{eq:one} and \eqref{eq:two}] have to be updated. Moreover, the CI matrix must be re-diagonalized and new one- and two-electron density matrices [see Eqs.~\eqref{eq:one_dm} and \eqref{eq:two_dm}] are computed. -Microiterations are stopped when a stationary point is found, \ie, $\norm{\bg}_\infty < \tau$, where $\tau$ is a user-defined threshold which has been set to $10^{-3}$ a.u.~in the present study, and a new CIPSI selection step is performed. +Microiterations are stopped when a stationary point is found, \ie, $\norm{\bg}_\infty < \tau$, where $\tau$ is a user-defined threshold which has been set to $10^{-4}$ a.u.~in the present study, and a new CIPSI selection step is performed. Note that a tight convergence is not critical here as a new set of microiterations is performed at each macroiteration and a new production CIPSI run is performed from scratch using the final set of orbitals (see Sec.~\ref{sec:compdet}). This procedure might sound computationally expensive but one has to realize that the microiterations are usually performed only for relatively compact variational spaces. Therefore, the computational bottleneck remains the diagonalization of the CI matrix for very large variational spaces.