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and the equation has a stationary point at which the optimization of ξi will converge and this is obvious flattened (corrected) trial function.

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...

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...

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...

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...

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...

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


Vladimir.

Hello Mike. I was wondering why we convert Cartesian GTO to solid-harmonic ones, and not the other way around? After all, the calculation of the wave function and its partial derivatives is simpler for Cartesian and maybe Hermitian GTO. WIREs Comput Mol Sci 2012, 2: 290–303 doi: 10.1002/wcms.78 eq. ...

Unfortunately, the calculation of 3-rd partial derivatives of the slater determinant w.r.t e-coordinates do not fit in the L1/L2 cache even for moderately large system like Kr-atom. I ran perf stat -e instructions,cache-misses <executable> and confirmed my assumptions. I don't see such cache-misses ...

Hello Casino developers. While reading the CASINO documentation I discovered: Gaussian basis functions can be regarded as localized if they are truncated to zero outside a certain radius. This is done by default in casino: Gaussian functions exp(−ar²) are assumed to be zero when exp(−ar²) < 10^-GT ,...