Periodic Boundary Conditions

ZhouHUB / pyIID

Monte Carlo Based Diffraction Simulation

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Periodic Boundary Conditions #42

Open CJ-Wright opened 8 years ago

CJ-Wright commented 8 years ago

Need to support periodic boundary conditions in order to support calculations on extended solids, see zeolites and SOFCs

CJ-Wright commented 8 years ago

This is in progress. The F(Q) nxn CPU calculation is finished, now I just need to get the gradient finished and translate the code to the k space kernels.