The CASINO forum

If it's not difficult could you describe me the procedure of preparation the input files for calculations with a pseudopotential. Let's say someone wants to calculate forces in QMC for methane molecule. So it should used pseudopotential for all atoms including hydrogen. Whether it should use PP fro...

Hi Vladimir, In the case of UHF calculation is not clear in what order should be placed in gwfn.data alpha and beta orbitals. The first all alpha, then all beta orbitals or all orbitals in order of increasing energy or another way? When writing out the vector of orbital coefficients denoted by CK in...

Hi Abhiroop, You need to send me the PWSCF input file you're using so I can try to run the calculation myself. However, I should note that PWSCF's CASINO support was broken for about 6 months recently. I quote from the CASINO DIARY file: ---[v2.13.457]--- * Updated manual, FAQ, website, and various ...

Hi Vladimir, OK - to me it sounds that from the CASINO perspective the best way to fix this is as follows: (1) Make sure that the CASINO documentation (manual plus the stuff on the website) is absolutely clear about the need to recompile Cfour - having added in the modified reorderedf.f routine - be...

Hi Vladimir, Unfortunately, since I only available obfuscated source code, I can not see even the implementation of the first derivatives calculation. Sorry, I forgot to flick the switch to give developer access for your CASINO login ID - you should have told me before! Now done. Let me know if you ...

I can do it in github repository or in a repository CASINO, in recent cases, you have to give me access. No need just for a single file (unless you really want to). When you're ready just email the script to me and I'll include it. Also, since my computer is not powerful enough , I can not quite th...

Hi Vladimir, As I said in my previous post, it's not an additional normalization factor, it's not magic, and it is mentioned in the gauss_dfg/README file if you look carefully. But - yes - the inconsistency it introduces is an unfortunate trap for the unwary. Anyway, thanks for looking into this! If...

Hi all, Furthermore, the d-orbitals (l = 2) are treated specially and have their own, nonstandard, additional normalization factor in CASINO. The additional normalization.. I'm not sure I would describe this as an 'additional normalization factor' as Katharina does. This makes it sound like somethin...

Hi Vladimir, As you've presumably gathered from the paper, algorithmic differentiation is a way of efficiently evaluating derivatives of a function by repeatedly applying the chain rule to the lines of computer code which define the function. This works in principle since any computed function can b...

Hi Vladimir, Try plotting some of the orbitals along vectors through the nuclei with cusp_correction set to T and F (using the qmc_plot block in input). That will give you a nice visual feel for the difference made by the correction. 2. I had similar calculations (with def2-SVP basis) in the program...