Lower tolerance doc vs hpc

TREX-CoE · Dec 13, 2024 · b20373b · b20373b
1 parent 2402b06
commit b20373b
Showing 1 changed file with 7 additions and 7 deletions.
diff --git a/org/qmckl_jastrow_champ.org b/org/qmckl_jastrow_champ.org
@@ -7533,7 +7533,7 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
     end do
 
 !   Not necessary: should be set to zero by qmckl_malloc
-!   een_rescaled_e_gl(:,:,:,0,nw) = 0.d0
+    een_rescaled_e_gl(:,:,:,0,nw) = 0.d0
 
     do l = 1, cord_num
       kappa_l = - dble(l) * rescale_factor_ee
@@ -7873,12 +7873,12 @@ assert(qmckl_electron_provided(context));
   rc = qmckl_get_jastrow_champ_een_distance_rescaled_e_gl(context,
             &(een_rescaled_e_gl[0][0][0][0][0]),size_max);
 
-  assert(fabs(een_rescaled_e_gl[0][1][0][0][2] +  0.09831391870751387   ) < 1.e-12);
-  assert(fabs(een_rescaled_e_gl[0][1][0][0][3] +  0.017204157459682526  ) < 1.e-12);
-  assert(fabs(een_rescaled_e_gl[0][1][0][0][4] +  0.013345768421098641  ) < 1.e-12);
-  assert(fabs(een_rescaled_e_gl[0][2][1][0][3] +  0.03733086358273962   ) < 1.e-12);
-  assert(fabs(een_rescaled_e_gl[0][2][1][0][4] +  0.004922634822943517  ) < 1.e-12);
-  assert(fabs(een_rescaled_e_gl[0][2][1][0][5] +  0.5416751547830984    ) < 1.e-12);
+  assert(fabs(een_rescaled_e_gl[0][1][0][0][2] +  0.09831391870751387   ) < 1.e-8);
+  assert(fabs(een_rescaled_e_gl[0][1][0][0][3] +  0.017204157459682526  ) < 1.e-8);
+  assert(fabs(een_rescaled_e_gl[0][1][0][0][4] +  0.013345768421098641  ) < 1.e-8);
+  assert(fabs(een_rescaled_e_gl[0][2][1][0][3] +  0.03733086358273962   ) < 1.e-8);
+  assert(fabs(een_rescaled_e_gl[0][2][1][0][4] +  0.004922634822943517  ) < 1.e-8);
+  assert(fabs(een_rescaled_e_gl[0][2][1][0][5] +  0.5416751547830984    ) < 1.e-8);
 }