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Hi,
Related with the previous bug report, I was looking over this page:
http://compphysics.github.io/ComputationalPhysics2/doc/pub/vmc/html/vmc-bs.html
I noticed some issues in the python code. I think that the gradient optimization code for the two non interacting particles case should accumulate the DeltaPsi
value, so instead of:
DeltaE = LocalEnergy(PositionOld,alpha)
DeltaPsi = DerivativeWFansatz(PositionOld,alpha)
energy += DeltaE
DerivativePsiE += DeltaPsi*DeltaE
should be something like:
DeltaE = LocalEnergy(PositionOld,alpha)
val = DerivativeWFansatz(PositionOld,alpha)
DeltaPsi += val
energy += DeltaE
DerivativePsiE += val*DeltaE
Also the computation of the GreensFunction
looks suspicious at a very superficial look, as there, for example, it should be a division with the TimeStep
.
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