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Sorry, that should of course be: type "casinohelp custom_striplet_dep".

Best wishes,

Neil.

Dear Abhijeet, Here is a sample three-body H term (to go in correlation.data) using custom spin-dependence "-1": START H TERM Number of sets 1 START SET 1 Spherical harmonic l,m 0 0 Expansion order N_h 2 Spin dep (0->uu=dd=ud; 1->uu=dd/=ud; 2->uu/=dd/=ud) -1 Cutoff (a.u.) ; Optimizable (0=...

Dear Katharina,

I'm currently running 288-electron calculations with T-moves with no obvious problems. If you have a larger calculation set up and ready to run, it would be good to test whether there is any issue with using T-moves in a couple of short test runs.

Thanks,

Neil.

Dear Pathak, If you want to use an effective interaction corresponding to a different confining potential then you will need to first derive it and then implement it in CASINO... If you decide to do this you will need a developer version of CASINO and I would suggest searching for the variable harmw...

Dear Pathak,

To use a harmonic wire with width parameter b, add
to the free_particles input block.

I'm not sure what your other two questions mean.

Best wishes,

Neil.

Dear Pathak, Here is an input file: #-------------------# # CASINO input file # #-------------------# # SYSTEM neu : 0 #*! Number of up electrons (Integer) ned : 0 #*! Number of down electrons (Integer) periodic : T #*! Periodic boundary conditions (Boolean) %block free_particles dimensionality 1 r_...

Dear Katharina, Simply putting the last correlation.out to correlation.data and restarting the calculation with a reduced number of cycles should be fine (using the same random seed doesn't really matter here, although you could always avoid this by setting random_seed to timer). Best wishes, Neil.

Thanks for looking into this - please let us know if you reach any definite conclusions!

Best wishes,

Neil.

Dear Katharina, I'm not quite clear whether you are suggesting that the DFT orbitals from the converged k-point mesh will be better for the finite supercell (i.e., will give a lower DMC energy), in which case everyone would agree they should be used, or whether your point is that they will make the ...

Dear Katharina, Within Hartree-Fock theory, using orbitals obtained in a k-point grid finer than the one corresponding to your cell would be suboptimal (the orbitals would not be optimal for the cell being studied). It is obviously unclear whether this continues to apply when you look at orbitals ge...