Search found 166 matches
- Thu Apr 15, 2021 7:54 am
- Forum: The CASINO program
- Topic: backflow issue when C=0
- Replies: 7
- Views: 49641
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, ...
- Wed Apr 14, 2021 9:41 am
- Forum: The CASINO program
- Topic: backflow issue when C=0
- Replies: 7
- Views: 49641
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...
- Mon May 04, 2020 5:21 am
- Forum: The CASINO program
- Topic: Autotest for cutoffs optimization
- Replies: 10
- Views: 65317
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...
- Sun May 03, 2020 4:54 am
- Forum: The CASINO program
- Topic: Autotest for cutoffs optimization
- Replies: 10
- Views: 65317
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...
- Sat May 02, 2020 1:48 am
- Forum: The CASINO program
- Topic: Autotest for cutoffs optimization
- Replies: 10
- Views: 65317
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...
- Fri May 01, 2020 3:07 pm
- Forum: The CASINO program
- Topic: Autotest for cutoffs optimization
- Replies: 10
- Views: 65317
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...
- Mon Apr 27, 2020 5:38 am
- Forum: The CASINO program
- Topic: New required citation for publications using CASINO
- Replies: 3
- Views: 27983
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 ...
- Sun Apr 26, 2020 12:35 pm
- Forum: The CASINO program
- Topic: Wrong option, try again..
- Replies: 1
- Views: 26817
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...
- Thu Jun 06, 2019 3:24 am
- Forum: The CASINO program
- Topic: Multi-geminal wave functions
- Replies: 13
- Views: 74985
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...
- Tue Jun 04, 2019 3:48 pm
- Forum: The CASINO program
- Topic: Multi-geminal wave functions
- Replies: 13
- Views: 74985
Re: Multi-geminal wave functions
Patch now available in current beta. Best, Pablo Hello Pablo, thanks for the opportunity to test the calculations with geminals ansatz. I chose the simplest systems and performed the calculations in the qchem program. 1. Li-atom in cc-pVDZ basis, WFN consists of 1 geminal orbitals and an orbital fi...