mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-08-25 06:31:45 +02:00
Cleaning in Jastrow
This commit is contained in:
parent
b269cd7403
commit
c715f3e31f
@ -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
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user