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https://github.com/LCPQ/quantum_package
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Memory bug in Davidson corrected
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d56c9dcb0f
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@ -135,19 +135,19 @@ end subroutine
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subroutine sort_dets_ba_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
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subroutine sort_dets_ba_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
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use bitmasks
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use bitmasks
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implicit none
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implicit none
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BEGIN_DOC
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! Uncodumented : TODO
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END_DOC
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integer, intent(in) :: Nint, N_key
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integer, intent(in) :: Nint, N_key
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integer(bit_kind),intent(in) :: key_in(Nint,2,N_key)
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integer(bit_kind),intent(in) :: key_in(Nint,2,N_key)
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integer(bit_kind) :: key(Nint,2,N_key)
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integer(bit_kind),intent(out) :: key_out(Nint,N_key)
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integer(bit_kind),intent(out) :: key_out(Nint,N_key)
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integer,intent(out) :: idx(N_key)
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integer,intent(out) :: idx(N_key)
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integer,intent(out) :: shortcut(0:N_key+1)
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integer,intent(out) :: shortcut(0:N_key+1)
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integer(bit_kind),intent(out) :: version(Nint,N_key+1)
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integer(bit_kind),intent(out) :: version(Nint,N_key+1)
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integer(bit_kind) :: tmp(Nint, 2,N_key)
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integer(bit_kind), allocatable :: key(:,:,:)
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integer :: i,ni
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integer :: i,ni
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BEGIN_DOC
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allocate ( key(Nint,2,N_key) )
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! Uncodumented : TODO
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END_DOC
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do i=1,N_key
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do i=1,N_key
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do ni=1,Nint
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do ni=1,Nint
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key(ni,1,i) = key_in(ni,2,i)
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key(ni,1,i) = key_in(ni,2,i)
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@ -155,8 +155,8 @@ subroutine sort_dets_ba_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
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enddo
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enddo
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enddo
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enddo
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call sort_dets_ab_v(key, key_out, idx, shortcut, version, N_key, Nint)
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call sort_dets_ab_v(key, key_out, idx, shortcut, version, N_key, Nint)
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deallocate ( key )
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end subroutine
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end subroutine
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@ -170,14 +170,15 @@ subroutine sort_dets_ab_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
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END_DOC
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END_DOC
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integer, intent(in) :: Nint, N_key
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integer, intent(in) :: Nint, N_key
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integer(bit_kind),intent(in) :: key_in(Nint,2,N_key)
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integer(bit_kind),intent(in) :: key_in(Nint,2,N_key)
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integer(bit_kind) :: key(Nint,2,N_key)
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integer(bit_kind),intent(out) :: key_out(Nint,N_key)
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integer(bit_kind),intent(out) :: key_out(Nint,N_key)
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integer,intent(out) :: idx(N_key)
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integer,intent(out) :: idx(N_key)
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integer,intent(out) :: shortcut(0:N_key+1)
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integer,intent(out) :: shortcut(0:N_key+1)
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integer(bit_kind),intent(out) :: version(Nint,N_key+1)
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integer(bit_kind),intent(out) :: version(Nint,N_key+1)
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integer(bit_kind), allocatable :: key(:,:,:)
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integer(bit_kind) :: tmp(Nint, 2)
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integer(bit_kind) :: tmp(Nint, 2)
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integer :: tmpidx,i,ni
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integer :: tmpidx,i,ni
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allocate (key(Nint,2,N_key))
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do i=1,N_key
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do i=1,N_key
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do ni=1,Nint
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do ni=1,Nint
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key(ni,1,i) = key_in(ni,1,i)
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key(ni,1,i) = key_in(ni,1,i)
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@ -226,6 +227,7 @@ subroutine sort_dets_ab_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
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key_out(ni,i) = key(ni,2,i)
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key_out(ni,i) = key(ni,2,i)
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enddo
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enddo
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enddo
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enddo
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deallocate (key)
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end subroutine
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end subroutine
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