Access DFT solution coefficients for LCAO from python


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Adding

print "final vectors analysis"

to the dft block will cause all of the eigenvalues, occupation numbers, and eigenvectors to be included in the output file for the molecular orbital analysis section. The default is to only print eigenvectors with an absolute value above 0.15; however, this can be modified through a movecs set directive, e.g.

set movecs:tanalyze 1.e-8