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Working on changing phase convention. #143
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v1j4y
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@ -228,149 +228,6 @@
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end subroutine
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subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_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 ,intent(in) :: idxI
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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) :: idxs_connectedI(*)
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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 :: IJsomo
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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,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
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integer :: listholes(mo_num)
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integer :: holetype(mo_num)
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! find out all pq holes possible
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nholes = 0
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! holes in SOMO
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Isomo = psi_configuration(1,1,idxI)
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Idomo = psi_configuration(1,2,idxI)
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do i = n_core_orb+1,n_core_orb + n_act_orb
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if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
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nholes += 1
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listholes(nholes) = i
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holetype(nholes) = 1
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endif
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end do
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! holes in DOMO
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do i = n_core_orb+1,n_core_orb + n_act_orb
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if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
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nholes += 1
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listholes(nholes) = i
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holetype(nholes) = 2
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endif
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end do
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nconnectedI = 0
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p = 0
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q = 0
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do i=idxI,N_configuration
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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Jsomo = psi_configuration(1,1,i)
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Jdomo = psi_configuration(1,2,i)
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!call debug_spindet(Isomo,1)
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!call debug_spindet(Idomo,1)
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!print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration
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!call debug_spindet(Jsomo,1)
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!call debug_spindet(Jdomo,1)
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diffSOMO = IEOR(Isomo,Jsomo)
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diffDOMO = IEOR(Idomo,Jdomo)
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ndiffSOMO = POPCNT(diffSOMO)
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ndiffDOMO = POPCNT(diffDOMO)
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if((ndiffSOMO + ndiffDOMO) .EQ. 0) cycle
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!print *,"-I--i=",i,diffSOMO,diffDOMO!Isomo,Jsomo,ndiffSOMO,ndiffDOMO
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!print *,POPCNT(IEOR(diffSOMO,diffDOMO)), ndiffDOMO
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if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
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call debug_spindet(Isomo,1)
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call debug_spindet(Idomo,1)
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print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration
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call debug_spindet(Jsomo,1)
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call debug_spindet(Jdomo,1)
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select case(ndiffDOMO)
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case (0)
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! SOMO -> VMO
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!print *,"obt SOMO -> VMO"
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extyp = 3
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IJsomo = IEOR(Isomo, Jsomo)
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p = TRAILZ(IAND(Isomo,IJsomo)) + 1
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IJsomo = IBCLR(IJsomo,p-1)
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q = TRAILZ(IJsomo) + 1
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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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nsomoJ = POPCNT(Jsomo)
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nsomoalpha = POPCNT(Isomo)
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if(nsomoJ .GT. nsomoalpha) then
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! DOMO -> VMO
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!print *,"obt DOMO -> VMO"
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extyp = 2
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p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IBCLR(Isomo,p-1)
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q = TRAILZ(Isomo) + 1
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else
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! SOMO -> SOMO
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!print *,"obt SOMO -> SOMO"
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extyp = 1
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q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IBCLR(Isomo,q-1)
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p = TRAILZ(Isomo) + 1
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end if
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case (2)
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! DOMO -> SOMO
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!print *,"obt DOMO -> SOMO"
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extyp = 4
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IJsomo = IEOR(Isomo, Jsomo)
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p = TRAILZ(IAND(Jsomo,IJsomo)) + 1
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IJsomo = IBCLR(IJsomo,p-1)
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q = TRAILZ(IJsomo) + 1
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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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starti = psi_config_data(i,1)
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endi = psi_config_data(i,2)
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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idxs_connectedI(nconnectedI)=starti
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excitationIds(1,nconnectedI)=p
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excitationIds(2,nconnectedI)=q
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excitationTypes(nconnectedI) = extyp
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print *,"------ > output p,q in obt=",p,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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function getNSOMO(Icfg) result(NSOMO)
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implicit none
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integer(bit_kind),intent(in) :: Icfg(N_int,2)
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@ -252,7 +252,7 @@ the input determinant \(|D_I\rangle\).
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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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#+begin_src f90 :main no :tangle ../cfgCI/obtain_I_foralpha.irp.f
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subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI, nconnectedI, excitationIds, excitationTypes)
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implicit none
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use bitmasks
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@ -316,7 +316,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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p = 0
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q = 0
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do i=idxI,N_configuration
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do i=idxI+1,N_configuration
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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Jsomo = psi_configuration(1,1,i)
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@ -334,11 +334,11 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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!print *,"-I--i=",i,diffSOMO,diffDOMO!Isomo,Jsomo,ndiffSOMO,ndiffDOMO
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!print *,POPCNT(IEOR(diffSOMO,diffDOMO)), ndiffDOMO
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if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
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call debug_spindet(Isomo,1)
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call debug_spindet(Idomo,1)
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print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration
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call debug_spindet(Jsomo,1)
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call debug_spindet(Jdomo,1)
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!call debug_spindet(Isomo,1)
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!call debug_spindet(Idomo,1)
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!print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration
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!call debug_spindet(Jsomo,1)
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!call debug_spindet(Jdomo,1)
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select case(ndiffDOMO)
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case (0)
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! SOMO -> VMO
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