The CASINO forum

Does the trick of looking at a N"P" (nitrogen "phosphide") molecule, where the nitrogen is all-electron and the phosphorus is actually a pseudonitrogen atom not work? Best wishes, Neil. It seemed to me that this was some kind of puzzle, I need time to think about it. :lol: :lol:...

CASINO allows you to have both all-electron and pseudopotential ions present. For an example, see CASINO/examples/molecule/silane/ground_state which has a silicon pseudopotential, while the hydrogen atoms are all-electron. I can do that! I cannot make it so that in a nitrogen molecule one atom has ...

Hello Neil I write tests for my program, and since the input is the same as yours, so for yours. I need such a test so that there are atoms with and without pseudopotential. I can take B2H6 and set the pseudopotential only for hydrogen, the energy should be the same as for B2H6 without the pseudopot...

Dear Casino developers. I want to perform a test calculation of a nitrogen molecule in which one atom has a pseudopotential and the other does not. I attach the input and output files for ORCA that were used for the calculation of gwfn.data. In ORCA calculation dipole moment differs slightly from ze...

Hello Neil. I meant that it is very difficult to optimize DMC energy for single determinant Slater-Jastrow-Backflow (SD-SJB) WFN, however it is easy to optimize VMC energy instead. I'll plan to look at correlation of VMC energy and DMC energy for next year, but for now I'm just thinking about it, be...

Hello QMC people. As Goodhart's law says "When a measure becomes a target, it ceases to be a good measure". You may think that this is just a adage, but in some situations it can lead to catastrophic consequences. https://www.lesswrong.com/posts/fuSaKr6t6Zuh6GKaQ/when-is-goodhart-catastrop...

I discovered that local pseudopotentials without core electrons have been developed for H-Be, they also contain only local channel. (https://pubs.aip.org/aip/jcp/article/151/14/144110/75444/A-new-generation-of-effective-core-potentials-from). They are available on the website https://pseudopotential...

I tried converting the pseudopotential as described above. Using: B Small Core DF AREP (Trail & Needs) 5.0 3.0 3 8 8 8 Vs - Vd 6.08975909 24273.45582357 0 6.22754424 -24267.33981731 0 7.95360685 1449.36679089 1 5.26256053 -22823.91537604 1 5.07697261 21374.54858515 1 14.04620763 -256.36140271 2 ...

I have already written all the code, now testing and any cutoffs are still outside of my algorithm. Not sure if they need to be optimized at all. Unfortunately third partial derivatives of the wave function w.r.t the electron coordinates are necessary. I hardly read the CASINO code except for two pr...

The main problem in calculating the analytical energy gradient w.r.t backflow parameters is that in equation of Ti we have laplacian of backflowed slater determinant as Screenshot_20230311_115913.png additional differentiation this laplacian w.r.t. backflow parameters requires the calculation of 3-r...