Rotation of the wave function data

MULTIBINIT, aTDEP, ANADDB, optics, cut3d, mrg* postprocessors

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freude
Posts: 3
Joined: Mon Jul 07, 2014 10:11 am

Rotation of the wave function data

Post by freude » Fri Mar 20, 2015 4:02 pm

I have a real-space wave function computed by PAW method and stored in .nc file. The corresponding matrix is defined on the uniform grid related to the primitive cell. Is there any way I can save a wave function in the frame of unit cell (compute for unit cell, not for the primitive one).

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