diff --git a/org/qmckl_local_energy.org b/org/qmckl_local_energy.org index 9040693..afd5cac 100644 --- a/org/qmckl_local_energy.org +++ b/org/qmckl_local_energy.org @@ -185,6 +185,19 @@ typedef struct qmckl_local_energy_struct { :FRetType: qmckl_exit_code :END: +Where the kinetic energy is given as: + +\[ +KE = -\frac{1}{2}\frac{\bigtriangleup \Psi}{\Psi} +\] + +The laplacian of the wavefunction in the single-determinant +case is given as follows: + +\[ +\frac{\bigtriangleup \Psi(r)}{\Psi(r)} = \sum_{j=1}^{N_e} \bigtriangleup \Phi_j(r_i) D_{ji}^{-1}(r) +\] + *** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes @@ -513,6 +526,27 @@ end function qmckl_compute_kinetic_energy_f :FRetType: qmckl_exit_code :END: +The potential energy is the sum of all the following terms + +\[ +PE = \mathcal{V}_{ee} + \mathcal{V}_{en} + \mathcal{V}_{nn} +\] + +The potential for is calculated as the sum of single electron +contributions. + +\[ +\mathcal{V}_{ee} = \sum_{i=1}^{N_e}\sum_{j