pwtools.crys.rmax_smith

pwtools.crys.rmax_smith(cell)

Calculate rmax as in [Smith], where rmax = the maximal distance up to which minimum image nearest neighbor distances are correct.

The cell vecs must be the rows of cell.

Parameters:

cell (array, shape (3,3)) – Matrix with basis vectors as rows.

Returns:

rmax

Return type:

float

References

[Smith]

W. Smith, The Minimum Image Convention in Non-Cubic MD Cells, http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.57.1696 1989