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Committer:
Alberto Garcia
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Date:
2007-06-04 14:38:54 UTC
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mfrom:
(unknown (missing))
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Revision ID:
Arch-1:siesta@uam.es--2006%siesta-devel--reference--2.1--patch-60
Origin shift was applied after possible coordinate scaling
In routine coor, the origin shift was applied after the section in
which the coordinates are re-scaled (from Ang to Bohr, or from fractional
to cartesian, etc). However, it is clear in the manual that the shift
vector is in the same units and format as the input coordinates.
The shift is now applied right after reading the coordinate block.
NOTE: This does not apply to the Zmatrix routine, which has *its own*
conventions for origin shift, neither to coordinates read from an XV
file or a Struct file.