Feat: Add trust-region QN

oimeitei / quemb

QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.

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Feat: Add trust-region QN #45

Closed mscho527 closed 1 month ago

mscho527 commented 1 month ago

Adds trust-region optimization

Ref. "A Broyden Trust Region Quasi-Newton Method for Nonlinear Equations" (https://www.iaeng.org/IJCS/issues_v46/issue_3/IJCS_46_3_09.pdf; Algorithm 1)