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Committer:
Peter Koval
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Date:
2016-10-19 13:08:34 UTC
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Revision ID:
koval.peter@gmail.com-20161019130834-7tui3t7e4tj2v59f
We have to take into account a convention that center of mass of molecule locates not in the middle of the box (n1/2,n2/2,n3/2), but in the first corner of the box (1,1,1). This convention was contradicting the convention used in the finite convolution of the density with coulomb interaction, which is 'vacuum is outside of the box'