The CASINO forum

Read the bit about 'How to get a copy of the code' under 'Introduction' on the CASINO home page (linked top left).

Mike

Note added later: the default behaviour for empty Jastrows in emin (referred to above) was changed in CASINO v2.13.94, so that it now does the following: "If one is studying a homogeneous system, or a 3D-periodic system or is using energy minimisation using the CASINO standard Jastrow factor, a...

Hi Samaneh, OK, following some discussion with Pablo and Neil : emin can get very confused (as in it gives consistently rubbish optimized wave functions) if the fixed configurations it uses are not distributed according to the initial trial wave function. Using the "empty Jastrow" in VMC a...

I am running DMC calculations by using dmc_stats runtype and have to do more moves. So do more moves. You can do this using the auto-continue feature of runqmc in the way I suggested. Yes. I am using c_pp.data and c_pp.awfn files which are always in the directory and readable. First off, CASINO doe...

Hi Elaheh, I can't answer these two questions properly without knowing how jobs are run on your cluster, or what you're doing with your files. Are you using runqmc to run them on a properly set-up computer (what's the CASINO_ARCH?)? Are there pseudopotential files that are readable by a human in the...

Hi Ikem, We don't really support Windows (one in the eye for Bill Gates, eh? - I'm sure he cares deeply) but instructions for installing CASINO under Windows - written by Pablo some time ago - are provided in question A11 of the CASINO FAQ (linked top left). I don't really know what Virtual Box is, ...

Hi Elaheh, To quote the relevant bit of 'casinohelp runtype ' output: 'vmc_opt' (perform VMC and optimization, alternately); 'opt_vmc' (perform optimization and VMC, alternately); Perhaps for clarity that should read 'perform opt_cycles cycles of VMC and optimization, alternately' etc. Each optimiza...

Hi Samaneh, OK, to answer my own question, for a short run with 2000 equilibration steps and 10000 VMC steps, the files in the CASINO examples (which include a Jastrow factor in correlation.data probably optimized about 10 years ago) give: Total energy (au) = -7.885437252830 Standard error +/- 0.001...

Hi Mauro, I had a go at this last year using OpenACC and the PGI compiler. It was very frustrating as the compiler was full of stupid bugs, and I had to spend some considerable time negotiating with the PGI people to get them fixed. When I was finally able to get a working GPU-enabled CASINO executa...

Hi Samaneh, Sorry - look, I'm just trying to gather all the information I need before I answer your question. If I understood correctly, your original question was asking why the VMC energy from your varmin-optimized Jastrow differs from the energy obtained with the Jastrow in the examples. You did ...