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@ -32,6 +32,7 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
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use bitmasks
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BEGIN_DOC
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! Returns the index of the determinant in the ``psi_det_sorted_bit`` array
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! using a binary search
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END_DOC
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implicit none
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@ -98,13 +99,11 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
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enddo
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if (in_wavefunction) then
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get_index_in_psi_det_sorted_bit = i
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! exit
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return
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endif
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endif
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i += 1
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if (i > N_det) then
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! exit
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return
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endif
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@ -77,6 +77,16 @@ subroutine get_excitation(det1,det2,exc,degree,phase,Nint)
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! exc(1,1,1) = first hole alpha
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! exc(1,2,2) = first particle beta
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! exc(1,1,2) = first hole beta
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! E_pq : T^alpha_pq + T^beta_pq
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! T^alpha_pq : exc(0,1,1) = 1
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! exc(0,2,1) = 1
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! exc(1,1,1) = q
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! exc(1,2,1) = p
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! T^alpha_pq : exc(0,1,2) = 1
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! exc(0,2,2) = 1
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! exc(1,1,2) = q
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! exc(1,2,2) = p
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ASSERT (Nint > 0)
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