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Added psi_config_data for recording csf idxs. #143.
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@ -261,7 +261,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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integer*8 :: diffDOMO
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integer*8 :: diffDOMO
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integer :: ndiffSOMO
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integer :: ndiffSOMO
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integer :: ndiffDOMO
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integer :: ndiffDOMO
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integer :: i,j,k,l,p,q,nsomoJ,nsomoalpha
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integer :: i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp
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nconnectedI = 0
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nconnectedI = 0
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@ -285,13 +285,11 @@ 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 *,"-I--i=",i,diffSOMO,diffDOMO!Isomo,Jsomo,ndiffSOMO,ndiffDOMO
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!print *,POPCNT(IEOR(diffSOMO,diffDOMO)), 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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if(POPCNT(IEOR(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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select case(ndiffDOMO)
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case (0)
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case (0)
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! SOMO -> VMO
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! SOMO -> VMO
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!print *,"obt SOMO -> VMO"
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!print *,"obt SOMO -> VMO"
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excitationTypes(nconnectedI) = 3
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extyp = 3
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IJsomo = IEOR(Isomo, Jsomo)
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IJsomo = IEOR(Isomo, Jsomo)
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p = TRAILZ(AND(Isomo,IJsomo)) + 1
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p = TRAILZ(AND(Isomo,IJsomo)) + 1
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IJsomo = IBCLR(IJsomo,p-1)
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IJsomo = IBCLR(IJsomo,p-1)
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@ -305,7 +303,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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if(nsomoJ .GT. nsomoalpha) then
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if(nsomoJ .GT. nsomoalpha) then
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! DOMO -> VMO
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! DOMO -> VMO
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!print *,"obt DOMO -> VMO"
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!print *,"obt DOMO -> VMO"
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excitationTypes(nconnectedI) = 2
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extyp = 2
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p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IBCLR(Isomo,p-1)
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Isomo = IBCLR(Isomo,p-1)
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@ -313,7 +311,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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else
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else
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! SOMO -> SOMO
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! SOMO -> SOMO
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!print *,"obt SOMO -> SOMO"
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!print *,"obt SOMO -> SOMO"
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excitationTypes(nconnectedI) = 1
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extyp = 1
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q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IBCLR(Isomo,q-1)
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Isomo = IBCLR(Isomo,q-1)
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@ -322,7 +320,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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case (2)
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case (2)
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! DOMO -> SOMO
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! DOMO -> SOMO
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!print *,"obt DOMO -> SOMO"
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!print *,"obt DOMO -> SOMO"
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excitationTypes(nconnectedI) = 4
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extyp = 4
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IJsomo = IEOR(Isomo, Jsomo)
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IJsomo = IEOR(Isomo, Jsomo)
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p = TRAILZ(AND(Jsomo,IJsomo)) + 1
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p = TRAILZ(AND(Jsomo,IJsomo)) + 1
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IJsomo = IBCLR(IJsomo,p-1)
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IJsomo = IBCLR(IJsomo,p-1)
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@ -330,10 +328,17 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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case default
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case default
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print *,"something went wront in get connectedI"
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print *,"something went wront in get connectedI"
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end select
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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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! do k=starti,endi
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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(1,nconnectedI)=p
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excitationIds(2,nconnectedI)=q
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excitationIds(2,nconnectedI)=q
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idxs_connectedI(nconnectedI)=i
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excitationTypes(nconnectedI) = extyp
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!print *,"------ > output p,q in obt=",p,q
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! enddo
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print *,"------ > output p,q in obt=",p,q
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endif
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endif
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end do
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end do
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@ -286,7 +286,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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integer*8 :: diffDOMO
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integer*8 :: diffDOMO
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integer :: ndiffSOMO
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integer :: ndiffSOMO
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integer :: ndiffDOMO
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integer :: ndiffDOMO
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integer :: i,j,k,l,p,q,nsomoJ,nsomoalpha
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integer :: i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp
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nconnectedI = 0
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nconnectedI = 0
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@ -310,13 +310,11 @@ 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 *,"-I--i=",i,diffSOMO,diffDOMO!Isomo,Jsomo,ndiffSOMO,ndiffDOMO
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!print *,POPCNT(IEOR(diffSOMO,diffDOMO)), 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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if(POPCNT(IEOR(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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select case(ndiffDOMO)
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case (0)
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case (0)
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! SOMO -> VMO
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! SOMO -> VMO
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!print *,"obt SOMO -> VMO"
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!print *,"obt SOMO -> VMO"
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excitationTypes(nconnectedI) = 3
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extyp = 3
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IJsomo = IEOR(Isomo, Jsomo)
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IJsomo = IEOR(Isomo, Jsomo)
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p = TRAILZ(AND(Isomo,IJsomo)) + 1
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p = TRAILZ(AND(Isomo,IJsomo)) + 1
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IJsomo = IBCLR(IJsomo,p-1)
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IJsomo = IBCLR(IJsomo,p-1)
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@ -330,7 +328,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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if(nsomoJ .GT. nsomoalpha) then
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if(nsomoJ .GT. nsomoalpha) then
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! DOMO -> VMO
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! DOMO -> VMO
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!print *,"obt DOMO -> VMO"
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!print *,"obt DOMO -> VMO"
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excitationTypes(nconnectedI) = 2
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extyp = 2
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p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IBCLR(Isomo,p-1)
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Isomo = IBCLR(Isomo,p-1)
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@ -338,7 +336,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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else
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else
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! SOMO -> SOMO
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! SOMO -> SOMO
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!print *,"obt SOMO -> SOMO"
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!print *,"obt SOMO -> SOMO"
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excitationTypes(nconnectedI) = 1
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extyp = 1
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q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IBCLR(Isomo,q-1)
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Isomo = IBCLR(Isomo,q-1)
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@ -347,7 +345,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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case (2)
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case (2)
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! DOMO -> SOMO
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! DOMO -> SOMO
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!print *,"obt DOMO -> SOMO"
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!print *,"obt DOMO -> SOMO"
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excitationTypes(nconnectedI) = 4
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extyp = 4
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IJsomo = IEOR(Isomo, Jsomo)
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IJsomo = IEOR(Isomo, Jsomo)
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p = TRAILZ(AND(Jsomo,IJsomo)) + 1
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p = TRAILZ(AND(Jsomo,IJsomo)) + 1
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IJsomo = IBCLR(IJsomo,p-1)
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IJsomo = IBCLR(IJsomo,p-1)
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@ -355,10 +353,17 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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case default
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case default
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print *,"something went wront in get connectedI"
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print *,"something went wront in get connectedI"
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end select
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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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! do k=starti,endi
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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(1,nconnectedI)=p
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excitationIds(2,nconnectedI)=q
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excitationIds(2,nconnectedI)=q
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idxs_connectedI(nconnectedI)=i
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excitationTypes(nconnectedI) = extyp
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!print *,"------ > output p,q in obt=",p,q
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! enddo
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print *,"------ > output p,q in obt=",p,q
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endif
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endif
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end do
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end do
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