TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-23 04:44:03 +01:00
Code Issues Projects Releases Wiki Activity

Working on remaining tests.

Browse Source
This commit is contained in:
v1j4y 2021-09-21 12:05:03 +02:00
parent 99cf1cfca0
commit 54e1b2af31
1 changed files with 28 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

32
org/qmckl_jastrow.org
View File

@ -4090,7 +4090,24 @@ print(" een_rescaled_n[1, 5, 2] = ",een_rescaled_n[1, 5, 2])
: een_rescaled_n[1, 5, 2] = 0.01343938025140174 : een_rescaled_n[1, 5, 2] = 0.01343938025140174
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
//assert(qmckl_electron_provided(context)); assert(qmckl_electron_provided(context));
double een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][(cord_num + 1)];
rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deriv_e[0][0][0][0][0]));
//printf(" 0 2 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][2][0][0][1]);
//printf(" 0 3 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][3][0][0][1]);
//printf(" 0 4 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][4][0][0][1]);
//printf(" 0 3 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][3][0][1][2]);
//printf(" 0 4 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][4][0][1][2]);
//printf(" 0 5 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][5][0][1][2]);
// value of (0,2,1)
//assert(fabs(een_rescaled_n_deriv_e[0][2][0][1]-0.10612983920006765) < 1.e-12);
//assert(fabs(een_rescaled_n_deriv_e[0][3][0][1]-0.135652809635553) < 1.e-12);
//assert(fabs(een_rescaled_n_deriv_e[0][4][0][1]-0.023391817607642338) < 1.e-12);
//assert(fabs(een_rescaled_n_deriv_e[0][3][1][2]-0.880957224822116) < 1.e-12);
//assert(fabs(een_rescaled_n_deriv_e[0][4][1][2]-0.027185942659395074) < 1.e-12);
//assert(fabs(een_rescaled_n_deriv_e[0][5][1][2]-0.01343938025140174) < 1.e-12);
#+end_src #+end_src
@ -5047,8 +5064,11 @@ print("factor_en_deriv_e[3][0]:",factor_en_deriv_e[3][0])
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
/* Check if Jastrow is properly initialized */ /* Check if Jastrow is properly initialized */
//assert(qmckl_jastrow_provided(context)); assert(qmckl_jastrow_provided(context));
//
double factor_een[walk_num];
rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
#+end_src #+end_src
@ -5464,7 +5484,11 @@ print("factor_en_deriv_e[3][0]:",factor_en_deriv_e[3][0])
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
///* Check if Jastrow is properly initialized */ /* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context));
double factor_een_deriv_e[walk_num][elec_num];
rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0]));
#+end_src #+end_src