Hi chrisapo,
the boundary conditions in our code depend on the discrete variable representation (Inputs DVR_X,DVR_Y,DVR_Z
) that you select in the MCTDHX.inp
.
The most efficient choice to have periodic boundary conditions is to set these inputs to "4", i.e.,
DVR_X=4
DVR_Y=4
DVR_Z=4
This is actually the default setting.
Hope that helps,
Axel