jimlutsko / classicalDFT

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Cedric fix #32

Closed ceschoon closed 3 years ago

ceschoon commented 3 years ago

Corrections for the case of unequal spacings (dx!=dy!=dz). There was errors in FMT_Species.cpp: I changed the scale for the calculations of the weights (do not set dx=1 anymore). There was also some in Interaction.cpp where symmetry under x,y,z permutation was assumed. I checked the new code on hard sphere and Lennard-Jones calculations for the solid. In each case I compared two calculations for dx!=dy=dz and dx=dy!=dz. The results are now the same in each case. I checked the solid properties, the fundamental measures at (0,0,0), as well as the fmt weights and the G(V,T) functions in the intermediate steps of the calculation. I left some code I used for the checks in FMT_Species.cpp.