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Cleaning in Jastrow

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This commit is contained in:
Anthony Scemama 2023-03-07 14:42:54 +01:00
parent b269cd7403
commit c715f3e31f
1 changed files with 7 additions and 7 deletions
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org/qmckl_jastrow.org
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@ -2398,10 +2398,10 @@ qmckl_exit_code qmckl_compute_factor_ee_hpc (
for (int nw = 0; nw < walk_num; ++nw) { for (int nw = 0; nw < walk_num; ++nw) {
factor_ee[nw] = 0.0; // put init array here. 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 i = 0; i < elec_num; ++i ) {
for (int j = 0; j < i; ++j) { 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 + ishift];
x = ee_distance_rescaled[j + i * elec_num + nw*(elec_num * elec_num)];
x1 = x; x1 = x;
power_ser = 0.0; power_ser = 0.0;
spin_fact = 1.0; spin_fact = 1.0;
@ -2409,7 +2409,7 @@ qmckl_exit_code qmckl_compute_factor_ee_hpc (
for (int p = 1; p < bord_num; ++p) { for (int p = 1; p < bord_num; ++p) {
x = x * x1; 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) { if(i < up_num || j >= up_num) {
@ -2417,7 +2417,7 @@ qmckl_exit_code qmckl_compute_factor_ee_hpc (
ipar = 1; 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) x1 / (1.0 + b_vector[1] * x1)
- asymp_jasb[ipar] + power_ser; - 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} 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] \] B_k\, k\, C_{ij}^{k-1} \nabla C_{ij} \right] \]
# TODO Laplacian # TODO Formula for Laplacian
*** Get *** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes #+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code 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(3) = ee_distance_rescaled_deriv_e(3, i, j, nw)
dx(4) = ee_distance_rescaled_deriv_e(4, i, j, nw) dx(4) = ee_distance_rescaled_deriv_e(4, i, j, nw)
if((i <= up_num && j <= up_num ) .OR. & if((i <= up_num .and. j <= up_num ) .OR. &
(i > up_num && j > up_num)) then (i > up_num .and. j > up_num)) then
spin_fact = 0.5d0 spin_fact = 0.5d0
endif endif