TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2025-04-30 12:24:49 +02:00
Code Issues Projects Releases Wiki Activity

working version

Browse Source
This commit is contained in:
Emiel Slootman 2024-12-12 11:31:21 +01:00
parent 6bae3ed8f9
commit 7a74b657cf
2 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
org/qmckl_forces.org
View File

@ -3679,8 +3679,8 @@ for (int nw = 0; nw < walk_num; nw++){
for (int nw = 0; nw < walk_num; nw++){
for (int a = 0; a < nucl_num; a++) {
for (int k = 0; k < 3; k++){
printf("finite_difference_force_een_l_sum[%i][%i][%i] %+3.10f \n", nw,a,k,finite_difference_force_een_l_sum[nw][a][k]);
printf("forces_jastrow_een_l [%i][%i][%i] %+3.10f\n", nw,k,a,forces_jastrow_een_l[nw][k][a]);
//printf("finite_difference_force_een_l_sum[%i][%i][%i] %+3.10f \n", nw,a,k,finite_difference_force_een_l_sum[nw][a][k]);
//printf("forces_jastrow_een_l [%i][%i][%i] %+3.10f\n", nw,k,a,forces_jastrow_een_l[nw][k][a]);
assert(fabs(finite_difference_force_een_l_sum[nw][a][k] - forces_jastrow_een_l[nw][k][a]) < 1.e-8);
}
}

2
org/qmckl_jastrow_champ.org
View File

@ -5618,7 +5618,7 @@ function qmckl_compute_en_distance_rescaled_gl_doc(context, elec_num, nucl_num,
real (c_double ) , intent(in) :: rescale_factor_en(nucl_num)
integer (c_int64_t) , intent(in) , value :: walk_num
real (c_double ) , intent(in) :: elec_coord(elec_num,walk_num,3)
real (c_double ) , intent(in) :: nucl_coord(elec_num,3)
real (c_double ) , intent(in) :: nucl_coord(nucl_num,3)
real (c_double ) , intent(out) :: en_distance_rescaled_gl(4,elec_num,nucl_num,walk_num)
integer(qmckl_exit_code) :: info