Search found 53 matches
- Mon Jan 31, 2022 9:19 am
- Forum: The CASINO program
- Topic: Stat inefficiency
- Replies: 7
- Views: 18933
Re: Stat inefficiency
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...
- Fri Apr 16, 2021 7:14 pm
- Forum: The CASINO program
- Topic: backflow issue when C=0
- Replies: 7
- Views: 45969
Re: backflow issue when C=0
Glad you found the problem!
Best,
Pablo
Best,
Pablo
- Fri Apr 16, 2021 1:39 pm
- Forum: The CASINO program
- Topic: backflow issue when C=0
- Replies: 7
- Views: 45969
Re: backflow issue when C=0
Does the output of `plot_backflow` help with your debugging? (See `casinohelp plot_backflow` for info.)
- Sat May 02, 2020 7:03 pm
- Forum: The CASINO program
- Topic: Autotest for cutoffs optimization
- Replies: 10
- Views: 61298
Re: Autotest for cutoffs optimization
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...
- Fri May 01, 2020 3:28 pm
- Forum: The CASINO program
- Topic: Autotest for cutoffs optimization
- Replies: 10
- Views: 61298
Re: Autotest for cutoffs optimization
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
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
- Wed Jun 05, 2019 11:16 am
- Forum: The CASINO program
- Topic: Multi-geminal wave functions
- Replies: 13
- Views: 70605
Re: Multi-geminal wave functions
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...
- Wed Jun 05, 2019 7:16 am
- Forum: The CASINO program
- Topic: Multi-geminal wave functions
- Replies: 13
- Views: 70605
Re: Multi-geminal wave functions
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 ...
- Fri May 31, 2019 10:44 pm
- Forum: The CASINO program
- Topic: Multi-geminal wave functions
- Replies: 13
- Views: 70605
Re: Multi-geminal wave functions
Patch now available in current beta.
Best,
Pablo
Best,
Pablo
- Thu May 30, 2019 1:06 pm
- Forum: The CASINO program
- Topic: Multi-geminal wave functions
- Replies: 13
- Views: 70605
Re: Multi-geminal wave functions
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 ...
- Tue May 28, 2019 7:35 am
- Forum: The CASINO program
- Topic: Multi-geminal wave functions
- Replies: 13
- Views: 70605
Re: Multi-geminal wave functions
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...