Search found 138 matches

by Vladimir_Konjkov
Fri Apr 16, 2021 5:48 pm
Forum: The CASINO program
Topic: backflow issue when C=0
Replies: 7
Views: 1918

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.
by Vladimir_Konjkov
Fri Apr 16, 2021 3:38 pm
Forum: The CASINO program
Topic: backflow issue when C=0
Replies: 7
Views: 1918

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...
by Vladimir_Konjkov
Thu Apr 15, 2021 7:54 am
Forum: The CASINO program
Topic: backflow issue when C=0
Replies: 7
Views: 1918

Re: backflow issue when C=0

Hello Mike. Nice to read you. I am writing a program in python, numpy and numba that reads Casino input files and performs calculations given in INPUT and now I came to BACKFLOW implementation...everything is so terribly complicated there. It seems to me that the ETA term is calculated incorrectly, ...
by Vladimir_Konjkov
Wed Apr 14, 2021 9:41 am
Forum: The CASINO program
Topic: backflow issue when C=0
Replies: 7
Views: 1918

backflow issue when C=0

Dear Casino developer! Quite randomly, I generate test data for backflow calculations I found a combination of parameters that issues SIGSEGV (files in the attachments). As far as I understand, the error occurs when executing SUBROUTINE construct_C or somewhere nearby, I specially chose C=0, to foll...
by Vladimir_Konjkov
Mon May 04, 2020 5:21 am
Forum: The CASINO program
Topic: Autotest for cutoffs optimization
Replies: 10
Views: 15332

Re: Autotest for cutoffs optimization

Dear Vladimir, The form of Jastrow that you are using is essentially the same that I used: the three terms in your Jastrow factor are u (homogeneous electron-electron), chi (electron-nucleus) and f (electron-electron-nucleus). Best wishes, Neil. I meant that JASTROW factor in CASINO can be describe...
by Vladimir_Konjkov
Sun May 03, 2020 4:54 am
Forum: The CASINO program
Topic: Autotest for cutoffs optimization
Replies: 10
Views: 15332

Re: Autotest for cutoffs optimization

thanks Nail for intriguing me...I used the CASL format so there are no u, chi, f terms, at least in the configuration file. For each maximum degree of polynomial approximation of each term there is an optimal cutoff. Is it possible to see the complete set of files for the above example, and it is al...
by Vladimir_Konjkov
Sat May 02, 2020 1:48 am
Forum: The CASINO program
Topic: Autotest for cutoffs optimization
Replies: 10
Views: 15332

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 Yes, here is a simple example that I found - old version and new version 8_8_44__test.tgz ar...
by Vladimir_Konjkov
Fri May 01, 2020 3:07 pm
Forum: The CASINO program
Topic: Autotest for cutoffs optimization
Replies: 10
Views: 15332

Autotest for cutoffs optimization

Hello casino developers I encountered a not completely clear issue in the latest version - JASTROW cutoff values are either not optimized at all or optimized worse than in previous CASINO versions. I tried to understand whether this case is checked in autotests and how, but I did not find it. Perhap...
by Vladimir_Konjkov
Mon Apr 27, 2020 5:38 am
Forum: The CASINO program
Topic: New required citation for publications using CASINO
Replies: 3
Views: 7963

Re: New required citation for publications using CASINO

Hello Neil This is an awesome article. I especially liked reading the part V. FUTURE DIRECTIONS FOR QMC METHODS AND THE CASINO SOFTWARE I could never understand why it is so fashionable to use FCIQMC because of its its exponential scaling , only medium-sized systems can be investigated, even though ...
by Vladimir_Konjkov
Sun Apr 26, 2020 12:35 pm
Forum: The CASINO program
Topic: Wrong option, try again..
Replies: 1
Views: 6205

Wrong option, try again..

Dear casino developers After upgrading my operating system, I noticed that the install script started to work incorrectly. For example after selecting a menu item [n] Create a new CASINO_ARCH for this machine interactively , script no longer asks interactively for various options, but displays a mes...