B4. Jastrow optimization consistently fails for an electron-hole bilayer, the VMC energies are all over the place. What’s wrong?

This is likely to be the case when using fluid orbitals in an excitonic regime, where the HF configurations appear not to be very good for optimizing Jastrow parameters. Try setting ‘opt_maxiter : 1‘ and ‘opt_method : madmin‘, which will run single-iteration NL2SOL optimizations. It may take a few VMC-madmin cycles to reach sensible energies, after which you can use the default ‘opt_maxiter : 20‘ to get to the minimum more quickly.

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Category: B: Using CASINO

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