From 2e955f230da343ab8aa87a75a540526ff8698c33 Mon Sep 17 00:00:00 2001 From: vijay gopal chilkuri Date: Wed, 26 May 2021 13:19:31 +0530 Subject: [PATCH] Fixed distances_rescaled. #15 --- org/qmckl_distance.org | 20 +++++++++++--------- 1 file changed, 11 insertions(+), 9 deletions(-) diff --git a/org/qmckl_distance.org b/org/qmckl_distance.org index 5b9737f..d51f67b 100644 --- a/org/qmckl_distance.org +++ b/org/qmckl_distance.org @@ -863,9 +863,11 @@ integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, & real*8 , intent(in) :: kappa integer*8 :: i,j - real*8 :: x, y, z + real*8 :: x, y, z, dist, kappa_inv integer :: transab + kappa_inv = 1.0d0/kappa; + info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) then @@ -934,9 +936,9 @@ integer function qmckl_distance_rescaled_f(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) - C(i,j) = x*x + y*y + z*z + dist = dsqrt(x*x + y*y + z*z) + C(i,j) = (1.0d0 - dexp(-kappa * dist)) * kappa_inv end do - C(:,j) = dsqrt(C(:,j)) end do case(1) @@ -946,9 +948,9 @@ integer function qmckl_distance_rescaled_f(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) - C(i,j) = x*x + y*y + z*z + dist = dsqrt(x*x + y*y + z*z) + C(i,j) = (1.0d0 - dexp(-kappa * dist)) * kappa_inv end do - C(:,j) = dsqrt(C(:,j)) end do case(2) @@ -958,9 +960,9 @@ integer function qmckl_distance_rescaled_f(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) - C(i,j) = x*x + y*y + z*z + dist = dsqrt(x*x + y*y + z*z) + C(i,j) = (1.0d0 - dexp(-kappa * dist)) * kappa_inv end do - C(:,j) = dsqrt(C(:,j)) end do case(3) @@ -970,9 +972,9 @@ integer function qmckl_distance_rescaled_f(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) - C(i,j) = x*x + y*y + z*z + dist = dsqrt(x*x + y*y + z*z) + C(i,j) = (1.0d0 - dexp(-kappa * dist)) * kappa_inv end do - C(:,j) = dsqrt(C(:,j)) end do end select