Search found 52 matches

by Pablo_Lopez_Rios
Fri Apr 16, 2021 7:14 pm
Forum: The CASINO program
Topic: backflow issue when C=0
Replies: 7
Views: 1875

Re: backflow issue when C=0

Glad you found the problem!

Best,
Pablo
by Pablo_Lopez_Rios
Fri Apr 16, 2021 1:39 pm
Forum: The CASINO program
Topic: backflow issue when C=0
Replies: 7
Views: 1875

Re: backflow issue when C=0

Does the output of `plot_backflow` help with your debugging? (See `casinohelp plot_backflow` for info.)
by Pablo_Lopez_Rios
Sat May 02, 2020 7:03 pm
Forum: The CASINO program
Topic: Autotest for cutoffs optimization
Replies: 10
Views: 15282

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...
by Pablo_Lopez_Rios
Fri May 01, 2020 3:28 pm
Forum: The CASINO program
Topic: Autotest for cutoffs optimization
Replies: 10
Views: 15282

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
by Pablo_Lopez_Rios
Wed Jun 05, 2019 11:16 am
Forum: The CASINO program
Topic: Multi-geminal wave functions
Replies: 13
Views: 23921

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...
by Pablo_Lopez_Rios
Wed Jun 05, 2019 7:16 am
Forum: The CASINO program
Topic: Multi-geminal wave functions
Replies: 13
Views: 23921

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 ...
by Pablo_Lopez_Rios
Fri May 31, 2019 10:44 pm
Forum: The CASINO program
Topic: Multi-geminal wave functions
Replies: 13
Views: 23921

Re: Multi-geminal wave functions

Patch now available in current beta.

Best,
Pablo
by Pablo_Lopez_Rios
Thu May 30, 2019 1:06 pm
Forum: The CASINO program
Topic: Multi-geminal wave functions
Replies: 13
Views: 23921

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 ...
by Pablo_Lopez_Rios
Tue May 28, 2019 7:35 am
Forum: The CASINO program
Topic: Multi-geminal wave functions
Replies: 13
Views: 23921

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...
by Pablo_Lopez_Rios
Wed May 22, 2019 3:53 pm
Forum: The CASINO program
Topic: Multi-geminal wave functions
Replies: 13
Views: 23921

Re: Multi-geminal wave functions

Hi Fan, Do you any example on using it? I'm afraid I don't. With CASSCF-Jastrow wavefunction in DMC, the result is improved, but still unsatisfactory. I would like to try some other trial wavefunction such as JAGP in DMC. Geminals and multigeminals remain very much untested. I would not expect to be...