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Cleaning.
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651b99b431
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@ -61,7 +61,6 @@ use bitmasks
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! find out all pq holes possible
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! find out all pq holes possible
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nholes = 0
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nholes = 0
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! holes in SOMO
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! holes in SOMO
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!do i = 1,mo_num
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do ii = 1,n_act_orb
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do ii = 1,n_act_orb
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i = list_act(ii)
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i = list_act(ii)
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if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
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if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
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@ -71,7 +70,6 @@ use bitmasks
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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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! holes in DOMO
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! holes in DOMO
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!do i = 1,mo_num
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do ii = 1,n_act_orb
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do ii = 1,n_act_orb
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i = list_act(ii)
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i = list_act(ii)
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if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
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if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
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@ -85,7 +83,6 @@ use bitmasks
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listvmos = -1
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listvmos = -1
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vmotype = -1
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vmotype = -1
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nvmos = 0
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nvmos = 0
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!do i = 1,mo_num
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do ii = 1,n_act_orb
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do ii = 1,n_act_orb
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i = list_act(ii)
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i = list_act(ii)
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if(IAND(Idomo,(IBSET(0_8,i-1))) .EQ. 0) then
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if(IAND(Idomo,(IBSET(0_8,i-1))) .EQ. 0) then
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@ -323,12 +320,9 @@ END_PROVIDER
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!call debug_spindet(Isomo,1)
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!call debug_spindet(Isomo,1)
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!call debug_spindet(Idomo,1)
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!call debug_spindet(Idomo,1)
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!print*,n_act_orb, "monum=",mo_num," n_core=",n_core_orb
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! find out all pq holes possible
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! find out all pq holes possible
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nholes = 0
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nholes = 0
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! holes in SOMO
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! holes in SOMO
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!do i = 1,mo_num
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do ii = 1,n_act_orb
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do ii = 1,n_act_orb
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i = list_act(ii)
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i = list_act(ii)
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if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
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if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
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@ -338,7 +332,6 @@ END_PROVIDER
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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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! holes in DOMO
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! holes in DOMO
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!do i = 1,mo_num
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do ii = 1,n_act_orb
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do ii = 1,n_act_orb
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i = list_act(ii)
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i = list_act(ii)
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if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
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if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
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@ -352,7 +345,6 @@ END_PROVIDER
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listvmos = -1
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listvmos = -1
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vmotype = -1
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vmotype = -1
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nvmos = 0
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nvmos = 0
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!do i = 1,mo_num
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do ii = 1,n_act_orb
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do ii = 1,n_act_orb
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i = list_act(ii)
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i = list_act(ii)
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!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
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!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
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@ -146,7 +146,6 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
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! holes in SOMO
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! holes in SOMO
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Isomo = psi_configuration(1,1,i)
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Isomo = psi_configuration(1,1,i)
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Idomo = psi_configuration(1,2,i)
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Idomo = psi_configuration(1,2,i)
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!do ii = 1,mo_num
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do iii = 1,n_act_orb
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do iii = 1,n_act_orb
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ii = list_act(iii)
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ii = list_act(iii)
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if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
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if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
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@ -156,7 +155,6 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
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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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! holes in DOMO
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! holes in DOMO
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!do ii = 1,mo_num
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do iii = 1,n_act_orb
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do iii = 1,n_act_orb
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ii = list_act(iii)
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ii = list_act(iii)
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if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
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if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
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@ -339,7 +337,6 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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! holes in SOMO
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! holes in SOMO
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Isomo = psi_configuration(1,1,i)
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Isomo = psi_configuration(1,1,i)
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Idomo = psi_configuration(1,2,i)
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Idomo = psi_configuration(1,2,i)
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!do ii = 1,mo_num
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do iii = 1,n_act_orb
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do iii = 1,n_act_orb
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ii = list_act(iii)
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ii = list_act(iii)
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if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
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if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
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@ -349,7 +346,6 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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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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! holes in DOMO
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! holes in DOMO
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!do ii = 1,mo_num
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do iii = 1,n_act_orb
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do iii = 1,n_act_orb
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ii = list_act(iii)
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ii = list_act(iii)
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if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
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if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
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