WAVEDER: Difference between revisions
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The file {{FILE|WAVEDER}} contains the derivative of the orbitals with respect to '''k''', more precisely the matrix | 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}}{\partial k_i} \rangle = \frac{1}{\epsilon_{nk} -\epsilon_{n'k}} \langle \phi_{n'k} | \frac{\partial ({ | <math> \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 (\mathbf{ H} - \epsilon_{nk} \mathbf{S})}{\partial k_i} | \phi_{nk} \rangle. </math> | ||
Revision as of 14:34, 30 January 2017
The file WAVEDER contains the derivative of the orbitals with respect to k, more precisely the matrix