WAVEDER: Difference between revisions
(Created page with "The file {{FILE|WAVEDER}} contains the derivative of the orbitals with respect to '''k''', more precisely the matrix <math> \langle \phi_{n'k} | \frac{\partial \phi_{nk}}{\...") |
(No difference)
|
Revision as of 14:33, 30 January 2017
The file WAVEDER contains the derivative of the orbitals with respect to k, more precisely the matrix
[math]\displaystyle{ \langle \phi_{n'k} | \frac{\partial \phi_{nk}}{\partial k_i} \rangle = \frac{1}{\epsilon_{nk} -\epsilon_{n'k}} \langle \phi_{n'k} | \frac{\partial ({\bf H} - \epsilon_{nk} {\bf S})}{\partial k_i} | \phi_{nk} \rangle. }[/math]