Search found 173 matches

by Vladimir_Konjkov
Sun May 03, 2020 4:54 am
Forum: The CASINO program
Topic: Autotest for cutoffs optimization
Replies: 10
Views: 187642

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: 187642

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: 187642

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: 51730

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: 51127

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...
by Vladimir_Konjkov
Thu Jun 06, 2019 3:24 am
Forum: The CASINO program
Topic: Multi-geminal wave functions
Replies: 13
Views: 2266285

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 Vladimir_Konjkov
Tue Jun 04, 2019 3:48 pm
Forum: The CASINO program
Topic: Multi-geminal wave functions
Replies: 13
Views: 2266285

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...
by Vladimir_Konjkov
Tue May 28, 2019 8:52 am
Forum: The CASINO program
Topic: Multi-geminal wave functions
Replies: 13
Views: 2266285

Re: Multi-geminal wave functions

Hi Vladimir How could I update the number of "orbitals allowed" in the input file? Ok, this is a bug. The MAGP wave function in CASINO has only been used with electron gas orbitals, and for Gaussian orbitals the basis is mistakenly trimmed to the number of electrons (as one would do for a...
by Vladimir_Konjkov
Sun May 26, 2019 5:27 am
Forum: The CASINO program
Topic: Multi-geminal wave functions
Replies: 13
Views: 2266285

Re: Multi-geminal wave functions

Hello Pablo, Fan I've tried to start geminal WFN calculation for Be atom involving 2p orbitals in geminal construction. As input I want to use geminals in form described in https://aip.scitation.org/doi/10.1063/1.1503773 I use cc-pVDZ basis which has 14 orbitals for Be atom. GEMINAL: Geminal 1: Para...
by Vladimir_Konjkov
Tue Jan 15, 2019 7:07 am
Forum: The CASINO program
Topic: spin symmetry in the Jastrow factor
Replies: 3
Views: 57825

Re: spin symmetry in the Jastrow factor

Hello Alan Could you please provide your VMC energies for benzene to compare with those presented in the https://www.ncbi.nlm.nih.gov/pubmed/25725716 (TABLE VII) Despite the fact that in this work totally symmetric Jastrow factor with respect to electron permutations was proposed, VMC energies for H...