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Fixed distances_rescaled. #15

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vijay gopal chilkuri 2021-05-26 13:19:31 +05:30
parent 7f9117434d
commit 2e955f230d
1 changed files with 11 additions and 9 deletions
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org/qmckl_distance.org
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@ -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