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Hi Vladimir, Sorry that I am late to this discussion. Regarding your initial question, note that the "measured" inefficiency is given without an uncertainty - chances are the uncertainty in that estimator and/or the actual bias attained are very large for your calculation. The "estima...

Glad you found the problem!

Best,
Pablo

Does the output of `plot_backflow` help with your debugging? (See `casinohelp plot_backflow` for info.)

Hi Vladimir, After a quick bisect, this seems to be due to commit v2.13.819 (a1a58085 by Neil) in which some BLAS calls were replaced with inline code. Maybe this commit just introduced numerical instabilities hindering the optimisation of gjastrow cut-offs, but it might be worth verifying that this...

Hi Vladimir,

Could you post input/output files for an example in which the Jastrow cutoffs are well optimised by an older version (which?) and poorly optimised by the latest version of CASINO?

Thanks,
Pablo

Hi Vladimir, Forgot to reply to this: I will be very grateful if you describe the algorithm for constructing a wave function (GEMINAL section) for two orthogonal geminal. I have no experience with constructing multigeminal wave functions. I would assume that https://www.tcm.phy.cam.ac.uk/~pl275/down...

Hi Vladimir, Li-atom in cc-pVDZ basis, WFN consists of 1 geminal orbitals and an orbital filled with an unpaired electron Unpaired electrons are indeed not supported; the geminals are supposed to be determinants of square matrices of size Nup x Ndown which must therefore satisfy Nup = Ndown. If you ...

Patch now available in current beta.

Best,
Pablo

Hi Vladimir, Fan, I've just submitted a patch to enable geminal support for gaussian/plane-wave/blip orbitals. It was quite a bit more work than I anticipated, with the geminal.f90 module requiring a number of bugfixes. There is a new autotest example under examples/TEST/Input/be_geminal/opt (based ...

Hi Vladimir, Fan, Regarding the use of geminals, please have a look at Pascal Bugnion's thesis, which I've placed at https://www.tcm.phy.cam.ac.uk/~pl275/download/pob_thesis.pdf . Besides describing the CASINO implementation, he looks at the use of geminals for the homogeneous electron gas (see chap...