Dear all,
does anyone now of an alternative to fft? I would like to create a map
that I can read into mapman to sum the density sphere-wise around a set
of atoms. Some of them sit on special positions at the edge of the unit
cell and if I understand the man-page of fft correctly, it cannot extent
the map beyond the unit cell:
"It is essential that <xmin> greater or equal to 0, and <xmax> is less
than NX and so on."
Best wishes,
Tim
--
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
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