Hello Neil
I also use this script because I took your CASINO source code with comments and partially rewrote it to python3 + numpy + numba
and although it works 3-7 times slower than on Fortran, it is enough to compare results and testing.
Best Vladimir
Search found 166 matches
- Sun Sep 25, 2022 12:32 pm
- Forum: The CASINO program
- Topic: molden2qmc
- Replies: 45
- Views: 362140
- Sat Sep 03, 2022 4:51 pm
- Forum: The CASINO program
- Topic: molden2qmc
- Replies: 45
- Views: 362140
Re: molden2qmc
Greetings to all who use the Casino. I found an issue in the molden2qmc script that shows up in Python version 3.10. Corrections in the next PR - https://github.com/Konjkov/molden2qmc/c ... 0778cd177d
Sincerely, Vladimir
Sincerely, Vladimir
- Mon Jan 31, 2022 3:39 pm
- Forum: The CASINO program
- Topic: Stat inefficiency
- Replies: 7
- Views: 21586
Re: Stat inefficiency
Dear Pablo and Neil. Thanks for the answers, I just wanted to quote the article of Dario Bressanini "Implications of the two nodal domains conjecture for ground state fermionic wave functions" which stated that the quality of the HF wave function for four electron atoms can be greatly impr...
- Tue Jan 25, 2022 2:57 pm
- Forum: The CASINO program
- Topic: Stat inefficiency
- Replies: 7
- Views: 21586
Re: Stat inefficiency
Yes, I use a [dtdmc, population] sequence that satisfy dtdmc * population = const equation. Since linear term in the power expansion of timestep error has often opposite sign to linear term of finite population error, one can randomly choose such a const which zeros out the linear term of sequence [...
- Tue Jan 25, 2022 4:38 am
- Forum: The CASINO program
- Topic: Stat inefficiency
- Replies: 7
- Views: 21586
Re: Stat inefficiency
Thanks Neil for the detailed explanation. if you mean the exponential wall described in the article. "Diffusion Monte Carlo: exponential scaling of computational cost for large systems" of Norbert Nemec, then my system is too small for it - a single beryllium atom. Today when recalculating...
- Sun Jan 23, 2022 7:06 am
- Forum: The CASINO program
- Topic: Stat inefficiency
- Replies: 7
- Views: 21586
Stat inefficiency
Hello CASINO developers In one of the calculations I noticed a warning " Warning: [POPSTATS_DUMP] Significant inefficiency due to population correlation. Be sure to understand the implications." and indeed: Target weight = 4267.000000000000 Average population = 4267.373640000001 +/- 0.0684...
- Sun Aug 08, 2021 4:16 am
- Forum: Quantum Monte Carlo
- Topic: DMC timestep bias asymptotic
- Replies: 17
- Views: 112265
Re: DMC timestep bias asymptotic
thanks a lot Neil for your answer.
- Sat Aug 07, 2021 5:12 am
- Forum: Quantum Monte Carlo
- Topic: DMC timestep bias asymptotic
- Replies: 17
- Views: 112265
Re: DMC timestep bias asymptotic
If you look at Fig. 13 of Umrigar, Nightingale, Runge, J. Chem. Phys. 1993, you will see that it is nearly quadratic near tau=0. I do not know of a theoretical argument for the behaviour of the time-step error. What is the x-scale on your plots? Cyrus Hello Cyrus and everybody usnig QMC methods. In...
- Fri Apr 16, 2021 5:48 pm
- Forum: The CASINO program
- Topic: backflow issue when C=0
- Replies: 7
- Views: 49378
Re: backflow issue when C=0
It was a terrible mistake in my code in the function calculating smooth cutoffs around AE atoms.
Thanks everyone for the help.
Thanks everyone for the help.
- Fri Apr 16, 2021 3:38 pm
- Forum: The CASINO program
- Topic: backflow issue when C=0
- Replies: 7
- Views: 49378
Re: backflow issue when C=0
Does the output of `plot_backflow` help with your debugging? (See `casinohelp plot_backflow` for info.) Thank you Pablo, I'll try to check right now. My doubts arose from my implementation of eta-term as: def eta_term(self, e_vectors, e_powers): """ :param e_vectors: e-e vectors :par...