pele.transition_states._zeroev

Module source

Created on 2 Aug 2012

@author: ruehle

pele.transition_states._zeroev.zeroEV_translation()

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def zeroEV_translation(coords):

return the set of zero eigenvalue vectors corresponding to uniform translation

pele.transition_states._zeroev.zeroEV_rotation()

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def zeroEV_rotation(coords):

return the set of zero eigenvalue vectors corresponding to global rotation

note that these are not necessarily orthogonal. use gramm_schmidt to make them orthogonal

See also

gramm_schmidt

pele.transition_states._zeroev.zeroEV_cluster()

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def zeroEV_cluster(coords):

return the set of zero eigenvalue vectors corresponding to uniform translation and rotation

pele.transition_states._zeroev.gramm_schmidt()

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def gramm_schmidt(v):

make a set of vectors orthogonal to each other.

pele.transition_states._zeroev.orthogonalize()

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def orthogonalize(v, ozev):

make vector v orthogonal to all vectors in list ozev

Parameters:

varray

vector to orthogonalize

ozevlist of arrays

v will be made orthogonal to all of these vectors.