diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 9217bd9..dc631b8 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -2398,10 +2398,10 @@ qmckl_exit_code qmckl_compute_factor_ee_hpc ( for (int nw = 0; nw < walk_num; ++nw) { factor_ee[nw] = 0.0; // put init array here. + size_t ishift = nw * elec_num * elec_num; for (int i = 0; i < elec_num; ++i ) { for (int j = 0; j < i; ++j) { - //x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw]; - x = ee_distance_rescaled[j + i * elec_num + nw*(elec_num * elec_num)]; + x = ee_distance_rescaled[j + i * elec_num + ishift]; x1 = x; power_ser = 0.0; spin_fact = 1.0; @@ -2409,7 +2409,7 @@ qmckl_exit_code qmckl_compute_factor_ee_hpc ( for (int p = 1; p < bord_num; ++p) { x = x * x1; - power_ser = power_ser + b_vector[p + 1] * x; + power_ser += b_vector[p + 1] * x; } if(i < up_num || j >= up_num) { @@ -2417,7 +2417,7 @@ qmckl_exit_code qmckl_compute_factor_ee_hpc ( ipar = 1; } - factor_ee[nw] = factor_ee[nw] + spin_fact * b_vector[0] * + factor_ee[nw] += spin_fact * b_vector[0] * x1 / (1.0 + b_vector[1] * x1) - asymp_jasb[ipar] + power_ser; @@ -2533,7 +2533,7 @@ assert(fabs(factor_ee[0]+4.282760865958113) < 1.e-12); C_{ij}}{(1 - B_1\, C_{ij})^2} + \sum^{n_\text{ord}}_{k=2} B_k\, k\, C_{ij}^{k-1} \nabla C_{ij} \right] \] -# TODO Laplacian +# TODO Formula for Laplacian *** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes qmckl_exit_code @@ -2746,8 +2746,8 @@ integer function qmckl_compute_factor_ee_deriv_e_doc_f( & dx(3) = ee_distance_rescaled_deriv_e(3, i, j, nw) dx(4) = ee_distance_rescaled_deriv_e(4, i, j, nw) - if((i <= up_num && j <= up_num ) .OR. & - (i > up_num && j > up_num)) then + if((i <= up_num .and. j <= up_num ) .OR. & + (i > up_num .and. j > up_num)) then spin_fact = 0.5d0 endif