Search found 181 matches

by Vladimir_Konjkov
Fri Sep 12, 2025 1:07 am
Forum: The CASINO program
Topic: Bug report & feature request for adf2stowf.py utility
Replies: 4
Views: 203

Re: Bug report & feature request for adf2stowf.py utility

ChatGPT told me that instead of scipy.weave, I could use pybind11 and rewrote part of the code as an... I've spent much of my life so far happily telling computers what to do. I do hope it's not going to be the other way round in the future. I called it Cognilator (noun) - A device or system design...
by Vladimir_Konjkov
Thu Sep 11, 2025 1:00 am
Forum: The CASINO program
Topic: Bug report & feature request for adf2stowf.py utility
Replies: 4
Views: 203

Re: Bug report & feature request for adf2stowf.py utility

ChatGPT told me that instead of scipy.weave, I could use pybind11 and rewrote part of the code as an example https://github.com/Konjkov/adf2stowf/blob/main/stowfn.cpp, also fixed the calculation for the hydrogen atom and added comments... I think it will also help with the virtual orbitals. Fashion ...
by Vladimir_Konjkov
Wed Sep 10, 2025 9:59 am
Forum: The CASINO program
Topic: Bug report & feature request for adf2stowf.py utility
Replies: 4
Views: 203

Bug report & feature request for adf2stowf.py utility

Hello CASINO developers, The adf2stowf.py utility included in the CASINO distribution is not working. This is due to the fact that the scipy.weave module is outdated and no longer supported in recent versions of SciPy, along with several other minor issues. I have created a project at https://github...
by Vladimir_Konjkov
Sat Aug 30, 2025 3:03 am
Forum: Quantum Monte Carlo
Topic: Backflow transformation for Gaussian orbitals
Replies: 3
Views: 2410

Re: Backflow transformation for Gaussian orbitals

and the equation
4.png
4.png (4.89 KiB) Viewed 2364 times
has a stationary point at which the optimization of ξi will converge and this is obvious flattened (corrected) trial function.
by Vladimir_Konjkov
Thu Aug 28, 2025 8:13 am
Forum: Quantum Monte Carlo
Topic: Backflow transformation for Gaussian orbitals
Replies: 3
Views: 2410

Re: Backflow transformation for Gaussian orbitals

I can't understand what Ceperly wanted to say. So if I start with the unsymmetrical version of the pair product trial function. I get a slightly different formula. 1.png Substitute the value of the expressions into the discrete step of the generalized Feynman-Kac / DMC for the trial function with co...
by Vladimir_Konjkov
Tue Aug 26, 2025 11:49 am
Forum: Quantum Monte Carlo
Topic: Backflow transformation for Gaussian orbitals
Replies: 3
Views: 2410

Re: Backflow transformation for Gaussian orbitals

ChatGPT-5 told me that this is a consequence of the type of function defined in eq 20 In article "Fermion Nodes" "Journal o f Statistical Physics, Vol. 63, Nos. 5/6, 1991", DOI :10.1007/BF01030009 Screenshot_20250826_184834.png a plane wave is a complex exponential, so the formul...
by Vladimir_Konjkov
Tue Aug 26, 2025 7:51 am
Forum: Quantum Monte Carlo
Topic: Backflow transformation for Gaussian orbitals
Replies: 3
Views: 2410

Backflow transformation for Gaussian orbitals

Hello QMC experts. In his article "Fermion Nodes" "Journal o f Statistical Physics, Vol. 63, Nos. 5/6, 1991", DOI :10.1007/BF01030009 D. M. Ceperley make a crude approximation of correcting the trial function by the local energy itself: ψ₂(R) = Aψ₁(R)exp(-𝜏E₁(R)) (eq. 19) This le...
by Vladimir_Konjkov
Sun Aug 03, 2025 2:56 pm
Forum: The CASINO program
Topic: Is CASINO an Acronym?
Replies: 1
Views: 119314

Is CASINO an Acronym?

Hello CASINO developers, ChatGPT shocked me by stating that CASINO is an acronym for "Cambridge Advanced Simulation of Interacting N-electrOns." However, I couldn't find any confirmation of this either in the documentation or on Wikipedia. Is this true, or is it a hallucination of the neur...
by Vladimir_Konjkov
Tue Apr 29, 2025 4:44 am
Forum: The CASINO program
Topic: I congratulate the Casino developers for neural networks implementing in the code.
Replies: 3
Views: 148929

Re: I congratulate the Casino developers for neural networks implementing in the code.

The Jastrow factor redistributes the electron density from where the probability of two electrons meeting is higher to where it is lower, so a term is needed that will redistribute it back. Such a term (chi-term) is usually included and depends on the distance of the electron to the nucleus, since s...
by Vladimir_Konjkov
Sat Apr 26, 2025 2:20 am
Forum: The CASINO program
Topic: I congratulate the Casino developers for neural networks implementing in the code.
Replies: 3
Views: 148929

I congratulate the Casino developers for neural networks implementing in the code.

Please accept my sincere congratulations on this epochal event!
Could you also provide an example config file and a link to updated documentation?


Vladimir.