Performance refactoring - Githubissues

grimme-lab / CPCM-X

Extended conductor-like polarizable continuum solvation model

GNU Lesser General Public License v3.0

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Performance refactoring #16

Closed awvwgk closed 2 years ago

awvwgk commented 2 years ago

move calculation of E_dd outside of iteration
introduce Broyden mixing
cleanup, use wp kind parameter instead of literal 8