From 45670c83d6050664ae40b95bfc9fd2ab0f9616fb Mon Sep 17 00:00:00 2001 From: vijay gopal chilkuri Date: Tue, 1 Jun 2021 13:45:09 +0530 Subject: [PATCH] Improved doc. #17 --- org/qmckl_electron.org | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/org/qmckl_electron.org b/org/qmckl_electron.org index 36daa1a..af124c3 100644 --- a/org/qmckl_electron.org +++ b/org/qmckl_electron.org @@ -1256,7 +1256,7 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance); ** Electron-electron rescaled distance gradients and laplacian with respect to electron coords The rescaled distances which is given as $R = (1 - \exp{-\kappa r})/\kappa$ - needs to be perturbed with respect to the electorn and nuclear coordinates. + needs to be perturbed with respect to the electorn coordinates. This data is stored in the ~ee_distance_rescaled_deriv_e~ tensor. The The first three elements of this three index tensor ~[4][num][num]~ gives the derivatives in the x, y, and z directions $dx, dy, dz$ and the last index @@ -2025,9 +2025,15 @@ assert (rc == QMCKL_SUCCESS); #+end_src - ** Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords + The rescaled distances which is given as $R = (1 - \exp{-\kappa r})/\kappa$ + needs to be perturbed with respect to the nuclear coordinates. + This data is stored in the ~en_distance_rescaled_deriv_e~ tensor. The + The first three elements of this three index tensor ~[4][num][num]~ gives the + derivatives in the x, y, and z directions $dx, dy, dz$ and the last index + gives the Laplacian $\partial x^2 + \partial y^2 + \partial z^2$. + *** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes