diff --git a/org/qmckl_electron.org b/org/qmckl_electron.org index f78faf6..b41ac14 100644 --- a/org/qmckl_electron.org +++ b/org/qmckl_electron.org @@ -1758,6 +1758,15 @@ assert(fabs(en_distance[1][0][1] - 3.1804527583077356) < 1.e-12); ** Electron-nucleus rescaled distances + ~en_distance_rescaled~ stores the matrix of the rescaled distances between + electrons and nucleii. + + \[ + C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa + \] + + where \(C_{ij}\) is the matrix of electron-nucleus distances. + *** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes @@ -2047,7 +2056,7 @@ assert(fabs(en_distance_rescaled[1][0][1] - 0.9584331688679852) < 1.e-12); gives the Laplacian $\partial x^2 + \partial y^2 + \partial z^2$. *** Get - + #+begin_src c :comments org :tangle (eval h_func) :noweb yes qmckl_exit_code qmckl_get_electron_en_distance_rescaled_deriv_e(qmckl_context context, double* distance_rescaled_deriv_e); #+end_src