Fixed Jastrow GL for spin-independent Jastrow

TREX-CoE · Sep 27, 2023 · c70b7b2 · c70b7b2
1 parent 5118359
commit c70b7b2
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Showing 2 changed files with 166 additions and 160 deletions.
diff --git a/org/qmckl_distance.org b/org/qmckl_distance.org
@@ -1430,11 +1430,7 @@ function qmckl_distance_rescaled_gl(context, transa, transb, m, n, &
            x = A(1,i) - B(1,j)
            y = A(2,i) - B(2,j)
            z = A(3,i) - B(3,j)
-           dist = dsqrt(x*x + y*y + z*z)
-           ! Avoid floating-point exception
-           if (dist == 0.d0) then
-              dist = 69.d0/rescale_factor_kappa
-           endif
+           dist = max(1.d-20, dsqrt(x*x + y*y + z*z))
            dist_inv = 1.0d0/dist
            rij = dexp(-rescale_factor_kappa * dist)
            C(1,i,j) = x * dist_inv * rij
@@ -1451,11 +1447,7 @@ function qmckl_distance_rescaled_gl(context, transa, transb, m, n, &
            x = A(i,1) - B(1,j)
            y = A(i,2) - B(2,j)
            z = A(i,3) - B(3,j)
-           dist = dsqrt(x*x + y*y + z*z)
-           ! Avoid floating-point exception
-           if (dist == 0.d0) then
-              dist = 69.d0/rescale_factor_kappa
-           endif
+           dist = max(1.d-20, dsqrt(x*x + y*y + z*z))
            dist_inv = 1.0d0/dist
            rij = dexp(-rescale_factor_kappa * dist)
            C(1,i,j) = x * dist_inv * rij
@@ -1472,11 +1464,7 @@ function qmckl_distance_rescaled_gl(context, transa, transb, m, n, &
            x = A(1,i) - B(j,1)
            y = A(2,i) - B(j,2)
            z = A(3,i) - B(j,3)
-           dist = dsqrt(x*x + y*y + z*z)
-           ! Avoid floating-point exception
-           if (dist == 0.d0) then
-              dist = 69.d0/rescale_factor_kappa
-           endif
+           dist = max(1.d-20, dsqrt(x*x + y*y + z*z))
            dist_inv = 1.0d0/dist
            rij = dexp(-rescale_factor_kappa * dist)
            C(1,i,j) = x * dist_inv * rij
@@ -1493,11 +1481,7 @@ function qmckl_distance_rescaled_gl(context, transa, transb, m, n, &
            x = A(i,1) - B(j,1)
            y = A(i,2) - B(j,2)
            z = A(i,3) - B(j,3)
-           dist = dsqrt(x*x + y*y + z*z)
-           ! Avoid floating-point exception
-           if (dist == 0.d0) then
-              dist = 69.d0/rescale_factor_kappa
-           endif
+           dist = max(1.d-20, dsqrt(x*x + y*y + z*z))
            dist_inv = 1.0d0/dist
            rij = dexp(-rescale_factor_kappa * dist)
            C(1,i,j) = x * dist_inv * rij