TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-08-16 18:38:28 +02:00
Code Issues Projects Releases Wiki Activity

working qmckl_compute_een_rescaled_n

Browse Source
This commit is contained in:
Gianfranco Abrusci 2022-02-22 14:52:21 +01:00
parent bb2e8384e8
commit 2427d1b56e
1 changed files with 64 additions and 42 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

106
org/qmckl_jastrow.org
View File

@ -3855,6 +3855,70 @@ integer function qmckl_compute_een_rescaled_n_f(context, walk_num, elec_num, nuc
end function qmckl_compute_een_rescaled_n_f
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_een_rescaled_n (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t cord_num,
const double rescale_factor_kappa_en,
const double* en_distance,
double* const een_rescaled_n ) {
if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (walk_num <= 0) {
return QMCKL_INVALID_ARG_2;
}
if (elec_num <= 0) {
return QMCKL_INVALID_ARG_3;
}
if (nucl_num <= 0) {
return QMCKL_INVALID_ARG_4;
}
if (cord_num <= 0) {
return QMCKL_INVALID_ARG_5;
}
// Prepare table of exponentiated distances raised to appropriate power
for (int i = 0; i < (walk_num*(cord_num+1)*nucl_num*elec_num); ++i) {
een_rescaled_n[i] = 17.0;
}
for (int nw = 0; nw < walk_num; ++nw) {
for (int a = 0; a < nucl_num; ++a) {
for (int i = 0; i < elec_num; ++i) {
// prepare the actual een table
//een_rescaled_n(:, :, 0, nw) = 1.0d0
een_rescaled_n[i + a * elec_num + 0 + nw * elec_num*nucl_num*(cord_num+1)] = 1.0;
//een_rescaled_n(i, a, 1, nw) = dexp(-rescale_factor_kappa_en * en_distance(i, a, nw))
een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] = exp(-rescale_factor_kappa_en * \
en_distance[i + a*elec_num + nw*elec_num*nucl_num]);
}
}
for (int l = 2; l < (cord_num+1); ++l){
for (int a = 0; a < nucl_num; ++a) {
for (int i = 0; i < elec_num; ++i) {
een_rescaled_n[i + a*elec_num + l*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] = een_rescaled_n[i + a*elec_num + (l-1)*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] *\
een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)];
}
}
}
}
return QMCKL_SUCCESS;
}
#+end_src
#+CALL: generate_c_header(table=qmckl_factor_een_rescaled_n_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+RESULTS:
@ -3870,47 +3934,6 @@ end function qmckl_compute_een_rescaled_n_f
double* const een_rescaled_n );
#+end_src
#+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_n_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_een_rescaled_n &
(context, &
walk_num, &
elec_num, &
nucl_num, &
cord_num, &
rescale_factor_kappa_en, &
en_distance, &
een_rescaled_n) &
bind(C) result(info)
use, intrinsic :: iso_c_binding
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: walk_num
integer (c_int64_t) , intent(in) , value :: elec_num
integer (c_int64_t) , intent(in) , value :: nucl_num
integer (c_int64_t) , intent(in) , value :: cord_num
real (c_double ) , intent(in) , value :: rescale_factor_kappa_en
real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num)
real (c_double ) , intent(out) :: een_rescaled_n(nucl_num,elec_num,0:cord_num,walk_num)
integer(c_int32_t), external :: qmckl_compute_een_rescaled_n_f
info = qmckl_compute_een_rescaled_n_f &
(context, &
walk_num, &
elec_num, &
nucl_num, &
cord_num, &
rescale_factor_kappa_en, &
en_distance, &
een_rescaled_n)
end function qmckl_compute_een_rescaled_n
#+end_src
*** Test
#+begin_src python :results output :exports none :noweb yes
@ -3969,7 +3992,6 @@ assert(fabs(een_rescaled_n[0][1][0][4]-0.023391817607642338) < 1.e-12);
assert(fabs(een_rescaled_n[0][2][1][3]-0.880957224822116) < 1.e-12);
assert(fabs(een_rescaled_n[0][2][1][4]-0.027185942659395074) < 1.e-12);
assert(fabs(een_rescaled_n[0][2][1][5]-0.01343938025140174) < 1.e-12);
#+end_src
** Electron-nucleus rescaled distances for each order and derivatives