129 lines
3.5 KiB
Fortran
129 lines
3.5 KiB
Fortran
subroutine pt2_alloc(pt2_data,N)
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implicit none
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use selection_types
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type(pt2_type), intent(inout) :: pt2_data
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integer, intent(in) :: N
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integer :: k
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allocate(pt2_data % pt2(N) &
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,pt2_data % variance(N) &
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,pt2_data % rpt2(N) &
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,pt2_data % overlap(N,N) &
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)
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pt2_data % pt2(:) = 0.d0
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pt2_data % variance(:) = 0.d0
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pt2_data % rpt2(:) = 0.d0
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pt2_data % overlap(:,:) = 0.d0
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end subroutine
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subroutine pt2_dealloc(pt2_data)
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implicit none
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use selection_types
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type(pt2_type), intent(inout) :: pt2_data
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deallocate(pt2_data % pt2 &
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,pt2_data % variance &
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,pt2_data % rpt2 &
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,pt2_data % overlap &
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)
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end subroutine
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subroutine pt2_add(p1, w, p2)
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implicit none
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use selection_types
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BEGIN_DOC
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! p1 += w * p2
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END_DOC
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type(pt2_type), intent(inout) :: p1
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double precision, intent(in) :: w
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type(pt2_type), intent(in) :: p2
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if (w == 1.d0) then
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p1 % pt2(:) = p1 % pt2(:) + p2 % pt2(:)
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p1 % rpt2(:) = p1 % rpt2(:) + p2 % rpt2(:)
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p1 % variance(:) = p1 % variance(:) + p2 % variance(:)
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p1 % overlap(:,:) = p1 % overlap(:,:) + p2 % overlap(:,:)
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else
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p1 % pt2(:) = p1 % pt2(:) + w * p2 % pt2(:)
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p1 % rpt2(:) = p1 % rpt2(:) + w * p2 % rpt2(:)
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p1 % variance(:) = p1 % variance(:) + w * p2 % variance(:)
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p1 % overlap(:,:) = p1 % overlap(:,:) + w * p2 % overlap(:,:)
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endif
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end subroutine
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subroutine pt2_add2(p1, w, p2)
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implicit none
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use selection_types
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BEGIN_DOC
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! p1 += w * p2**2
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END_DOC
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type(pt2_type), intent(inout) :: p1
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double precision, intent(in) :: w
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type(pt2_type), intent(in) :: p2
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if (w == 1.d0) then
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p1 % pt2(:) = p1 % pt2(:) + p2 % pt2(:) * p2 % pt2(:)
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p1 % rpt2(:) = p1 % rpt2(:) + p2 % rpt2(:) * p2 % rpt2(:)
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p1 % variance(:) = p1 % variance(:) + p2 % variance(:) * p2 % variance(:)
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p1 % overlap(:,:) = p1 % overlap(:,:) + p2 % overlap(:,:) * p2 % overlap(:,:)
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else
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p1 % pt2(:) = p1 % pt2(:) + w * p2 % pt2(:) * p2 % pt2(:)
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p1 % rpt2(:) = p1 % rpt2(:) + w * p2 % rpt2(:) * p2 % rpt2(:)
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p1 % variance(:) = p1 % variance(:) + w * p2 % variance(:) * p2 % variance(:)
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p1 % overlap(:,:) = p1 % overlap(:,:) + w * p2 % overlap(:,:) * p2 % overlap(:,:)
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endif
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end subroutine
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subroutine pt2_serialize(pt2_data, n, x)
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implicit none
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use selection_types
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type(pt2_type), intent(in) :: pt2_data
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integer, intent(in) :: n
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double precision, intent(out) :: x(*)
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integer :: i,k,n2
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n2 = n*n
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x(1:n) = pt2_data % pt2(1:n)
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k=n
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x(k+1:k+n) = pt2_data % rpt2(1:n)
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k=k+n
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x(k+1:k+n) = pt2_data % variance(1:n)
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k=k+n
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x(k+1:k+n2) = reshape(pt2_data % overlap(1:n,1:n), (/ n2 /))
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end
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subroutine pt2_deserialize(pt2_data, n, x)
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implicit none
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use selection_types
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type(pt2_type), intent(inout) :: pt2_data
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integer, intent(in) :: n
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double precision, intent(in) :: x(*)
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integer :: i,k,n2
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n2 = n*n
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pt2_data % pt2(1:n) = x(1:n)
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k=n
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pt2_data % rpt2(1:n) = x(k+1:k+n)
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k=k+n
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pt2_data % variance(1:n) = x(k+1:k+n)
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k=k+n
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pt2_data % overlap(1:n,1:n) = reshape(x(k+1:k+n2), (/ n, n /))
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end
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