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Added function for connected Is #143.
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@ -215,3 +215,93 @@
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end do
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end subroutine
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subroutine obtain_connected_I_foralpha(Ialpha, connectedI, nconnectedI, excitationIds, excitationTypes)
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implicit none
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use bitmasks
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BEGIN_DOC
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! Documentation for obtain_connected_I_foralpha
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! This function returns all those selected configurations
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! which are connected to the input configuration
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! Ialpha by a single excitation.
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!
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! The type of excitations are ordered as follows:
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! Type 1 - SOMO -> SOMO
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! Type 2 - DOMO -> VMO
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! Type 3 - SOMO -> VMO
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! Type 4 - DOMO -> SOMO
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!
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! Order of operators
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! \alpha> = a^\dag_p a_q |I> = E_pq |I>
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END_DOC
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integer(bit_kind),intent(in) :: Ialpha(N_int,2)
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integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
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integer,intent(out) :: nconnectedI
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integer,intent(out) :: excitationIds(2,*)
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integer,intent(out) :: excitationTypes(*)
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integer*8 :: Idomo
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integer*8 :: Isomo
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integer*8 :: Jdomo
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integer*8 :: Jsomo
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integer*8 :: diffSOMO
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integer*8 :: diffDOMO
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integer :: ndiffSOMO
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integer :: ndiffDOMO
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integer :: i,j,k,l,p,q,nsomoI,nsomoalpha
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nconnectedI = 0
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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do i=1,N_configuration
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diffSOMO = XOR(Isomo,psi_configuration(1,1,i))
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diffDOMO = XOR(Idomo,psi_configuration(1,2,i))
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ndiffSOMO = POPCNT(diffSOMO)
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ndiffDOMO = POPCNT(diffDOMO)
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if(POPCNT(XOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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select case(ndiffDOMO)
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case (0)
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! SOMO -> VMO
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excitationTypes(nconnectedI) = 3
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Jsomo = XOR(Isomo, psi_configuration(1,1,i))
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p = TRAILZ(iand(Jsomo,Isomo))
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q = TRAILZ(iand(Jsomo,psi_configuration(1,1,i)))
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case (1)
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! DOMO -> VMO
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! or
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! SOMO -> SOMO
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nsomoI = POPCNT(psi_configuration(1,1,i))
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nsomoalpha = POPCNT(Isomo)
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if(nsomoI .GT. nsomoalpha) then
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! DOMO -> VMO
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excitationTypes(nconnectedI) = 2
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Jdomo = XOR(Idomo, psi_configuration(1,2,i))
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Jsomo = XOR(Jdomo,XOR(Isomo, psi_configuration(1,1,i)))
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p = TRAILZ(Jdomo)
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q = TRAILZ(Jsomo)
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else
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! SOMO -> SOMO
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excitationTypes(nconnectedI) = 1
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Jdomo = XOR(Idomo, psi_configuration(1,2,i))
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Jsomo = XOR(Jdomo,XOR(Isomo, psi_configuration(1,1,i)))
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q = TRAILZ(Jdomo)
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p = TRAILZ(Jsomo)
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end if
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case (2)
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! DOMO -> SOMO
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excitationTypes(nconnectedI) = 4
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Jdomo = XOR(Idomo, psi_configuration(1,2,i))
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p = TRAILZ(iand(Jdomo,Idomo))
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q = TRAILZ(iand(Jdomo,psi_configuration(1,2,i)))
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case default
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print *,"something went wront in get connectedI"
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end select
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excitationIds(1,nconnectedI)=p
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excitationIds(2,nconnectedI)=q
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endif
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end do
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end subroutine obtain_connected_I_foralpha
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@ -234,3 +234,100 @@ the input determinant \(|D_I\rangle\).
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end subroutine
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#+end_src
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** Given an \(\alpha\) CFG, return all the \(|I\rangle\) CFGs
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Next step is to obtain the connected CFGs \(|I\rangle\) that belong to the selected space
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given a RI configuration \(|\alpha\rangle\).
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#+begin_src f90 :main no :tangle configuration_CI_sigma_helpers.irp.f
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subroutine obtain_connected_I_foralpha(Ialpha, connectedI, nconnectedI, excitationIds, excitationTypes)
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implicit none
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use bitmasks
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BEGIN_DOC
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! Documentation for obtain_connected_I_foralpha
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! This function returns all those selected configurations
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! which are connected to the input configuration
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! Ialpha by a single excitation.
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!
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! The type of excitations are ordered as follows:
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! Type 1 - SOMO -> SOMO
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! Type 2 - DOMO -> VMO
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! Type 3 - SOMO -> VMO
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! Type 4 - DOMO -> SOMO
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!
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! Order of operators
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! \alpha> = a^\dag_p a_q |I> = E_pq |I>
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END_DOC
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integer(bit_kind),intent(in) :: Ialpha(N_int,2)
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integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
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integer,intent(out) :: nconnectedI
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integer,intent(out) :: excitationIds(2,*)
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integer,intent(out) :: excitationTypes(*)
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integer*8 :: Idomo
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integer*8 :: Isomo
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integer*8 :: Jdomo
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integer*8 :: Jsomo
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integer*8 :: diffSOMO
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integer*8 :: diffDOMO
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integer :: ndiffSOMO
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integer :: ndiffDOMO
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integer :: i,j,k,l,p,q,nsomoI,nsomoalpha
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nconnectedI = 0
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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do i=1,N_configuration
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diffSOMO = XOR(Isomo,psi_configuration(1,1,i))
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diffDOMO = XOR(Idomo,psi_configuration(1,2,i))
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ndiffSOMO = POPCNT(diffSOMO)
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ndiffDOMO = POPCNT(diffDOMO)
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if(POPCNT(XOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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select case(ndiffDOMO)
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case (0)
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! SOMO -> VMO
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excitationTypes(nconnectedI) = 3
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Jsomo = XOR(Isomo, psi_configuration(1,1,i))
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p = TRAILZ(iand(Jsomo,Isomo))
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q = TRAILZ(iand(Jsomo,psi_configuration(1,1,i)))
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case (1)
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! DOMO -> VMO
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! or
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! SOMO -> SOMO
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nsomoI = POPCNT(psi_configuration(1,1,i))
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nsomoalpha = POPCNT(Isomo)
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if(nsomoI .GT. nsomoalpha) then
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! DOMO -> VMO
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excitationTypes(nconnectedI) = 2
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Jdomo = XOR(Idomo, psi_configuration(1,2,i))
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Jsomo = XOR(Jdomo,XOR(Isomo, psi_configuration(1,1,i)))
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p = TRAILZ(Jdomo)
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q = TRAILZ(Jsomo)
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else
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! SOMO -> SOMO
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excitationTypes(nconnectedI) = 1
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Jdomo = XOR(Idomo, psi_configuration(1,2,i))
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Jsomo = XOR(Jdomo,XOR(Isomo, psi_configuration(1,1,i)))
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q = TRAILZ(Jdomo)
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p = TRAILZ(Jsomo)
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end if
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case (2)
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! DOMO -> SOMO
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excitationTypes(nconnectedI) = 4
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Jdomo = XOR(Idomo, psi_configuration(1,2,i))
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p = TRAILZ(iand(Jdomo,Idomo))
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q = TRAILZ(iand(Jdomo,psi_configuration(1,2,i)))
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case default
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print *,"something went wront in get connectedI"
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end select
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excitationIds(1,nconnectedI)=p
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excitationIds(2,nconnectedI)=q
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endif
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end do
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end subroutine obtain_connected_I_foralpha
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#+end_src
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