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Particles in different layers are distinguishable, and hence there is no exchange effect between particles in different layers. Hence the Hartree-Fock energy is (correctly) independent of interlayer separation. To calculate the interaction between electron gases in different layers, one needs to use...

Please see my reply to this question in "The CASINO program" forum.

Best wishes,

Neil.

At present the NNJAS term mixes up u-like and chi-like terms. But it is not too difficult to add new features to the NNJAS term, to see what works.

Best wishes,

Neil.

Thanks, but it's still very much a work in progress...

In aperiodic calculations, particles and complexes are allowed to move freely. If a complex is bound to a fixed impurity ion then the complex will remain in the vicinity of the fixed ion over the course of a VMC or DMC simulation. If there are no fixed ions or external potentials then the wave funct...

Implementing screening appears to be on the to-do list for stowfdet.f90.

Best wishes,

Neil.

If you do this (scaling down the number of stats accumulation steps for each independent calculation rather than scaling down the target population for each independent calculation) then you will spend nearly all your time equilibrating walkers.

Best wishes,

Neil.

The other obvious point is that if you just want a series of independent DMC calculations, you can just submit independent jobs with timer-derived random seeds and average the results at the end. If you want to be more careful about non-duplication of random seeds, there is a script called set_rando...

I think your suggestion is, basically, to perform k independent DMC simulations with n configurations each and m/k steps. At one point this was enabled in CASINO (with 1<=k<=P , where P is the number of MPI processes). See the dmc_npops keyword back in CASINO's Git history. One major con of this app...

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.