Fixed gradient of Jastrow in HPC version

TREX-CoE · Feb 21, 2024 · 21f40b3 · 21f40b3
1 parent e07b8bf
commit 21f40b3
Showing 1 changed file with 11 additions and 1 deletion.
diff --git a/org/qmckl_jastrow_champ.org b/org/qmckl_jastrow_champ.org
@@ -6610,7 +6610,6 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
 
   ! Prepare table of exponentiated distances raised to appropriate power
   do nw = 1, walk_num
-    een_rescaled_e_gl(:,:,:,:,nw) = 0.d0
     do j = 1, elec_num
       do i = 1, j-1
         rij_inv = 1.0d0 / ee_distance(i, j, nw)
@@ -6632,6 +6631,7 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
     end do
 
     ! prepare the actual een table
+    een_rescaled_e_gl(:,:,:,0,nw) = 0.d0
     do l = 1, cord_num
       kappa_l = - dble(l) * rescale_factor_ee
       do j = 1, elec_num
@@ -6804,6 +6804,16 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_hpc (
             }
         }
 
+        for (int64_t j = 0; j < elec_num; ++j) {
+          double* restrict eegl = &een_rescaled_e_gl[ elec_num * 4 * (j + elec_num * (cord_num + 1) * nw)];
+#ifdef HAVE_OPENMP
+#pragma omp simd
+#endif
+          for (int64_t i = 0; i < 4*elec_num; ++i) {
+                eegl[i] = 0.0;
+          }
+        }
+
         for (int64_t l = 1; l <= cord_num; ++l) {
             double kappa_l = - (double)l * rescale_factor_ee;
             for (int64_t j = 0; j < elec_num; ++j) {