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https://github.com/pfloos/quack
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safer but slower orthogonalization in pp-RPA
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@ -13,9 +13,9 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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T F F F F
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F F F F F
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# G0T0 evGT qsGT
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F F F
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T F F
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# MCMP2
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F
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# * unrestricted version available
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@ -5,7 +5,7 @@
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000000001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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T T F T T
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F T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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@ -13,6 +13,6 @@
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# ACFDT: AC Kx XBS
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F F T
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# BSE: BSE dBSE dTDA evDyn
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T F T F
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T T T F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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@ -1,4 +1,4 @@
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2
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Carbon monoxide,^1\Sigma^+,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 -0.66116488
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O 0.00000000 0.00000000 0.47237899
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O 0.00000000 0.00000000 0.47237899
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@ -1,4 +1,4 @@
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2
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Hydrogen chloride,^1\Sigma^+,CC3,aug-cc-pVTZ
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Cl 0.00000000 0.00000000 -0.01317536
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H 0.00000000 0.00000000 1.26199843
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H 0.00000000 0.00000000 1.26199843
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@ -95,6 +95,16 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Om
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call sort_ppRPA(nOO,nVV,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),Y2(:,:))
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! print*,'Omega1'
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! call matout(nVV,1,Omega1)
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! print*,'X1t.X1 - Y1t.Y1'
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! call matout(nVV,nVV,matmul(transpose(X1),X1) - matmul(transpose(Y1),Y1))
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! print*,'Omega2'
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! call matout(nOO,1,Omega2)
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! print*,'Y2t.Y2 - X2t.X2'
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! call matout(nOO,nOO,matmul(transpose(Y2),Y2) - matmul(transpose(X2),X2))
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end if
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! Compute the RPA correlation energy
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@ -116,99 +116,97 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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! Orthogonalize eigenvectors
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! ! Find degenerate eigenvalues
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! deg1 = 1
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! ab_start = 1
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deg1 = 1
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ab_start = 1
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! do ab=2,nVV
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do ab=2,nVV
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! if(abs(Omega1(ab-1) - Omega1(ab)) < 1d-6) then
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if(abs(Omega1(ab-1) - Omega1(ab)) < 1d-6) then
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! deg1 = deg1 + 1
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deg1 = deg1 + 1
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! if(ab == nVV) then
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if(ab == nVV) then
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! ab_end = ab
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ab_end = ab
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! allocate(S1(deg1,deg1),O1(deg1,deg1))
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allocate(S1(deg1,deg1),O1(deg1,deg1))
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! S1 = matmul(transpose(Z1(:,ab_start:ab_end)),matmul(M,Z1(:,ab_start:ab_end)))
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! call orthogonalization_matrix(1,deg1,S1,O1)
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! Z1(:,ab_start:ab_end) = matmul(Z1(:,ab_start:ab_end),O1)
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S1 = matmul(transpose(Z1(:,ab_start:ab_end)),matmul(M,Z1(:,ab_start:ab_end)))
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call orthogonalization_matrix(1,deg1,S1,O1)
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Z1(:,ab_start:ab_end) = matmul(Z1(:,ab_start:ab_end),O1)
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! deallocate(S1,O1)
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deallocate(S1,O1)
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! end if
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end if
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! else
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else
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! ab_end = ab - 1
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ab_end = ab - 1
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! allocate(S1(deg1,deg1),O1(deg1,deg1))
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allocate(S1(deg1,deg1),O1(deg1,deg1))
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! S1 = matmul(transpose(Z1(:,ab_start:ab_end)),matmul(M,Z1(:,ab_start:ab_end)))
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! call orthogonalization_matrix(1,deg1,S1,O1)
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! Z1(:,ab_start:ab_end) = matmul(Z1(:,ab_start:ab_end),O1)
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S1 = matmul(transpose(Z1(:,ab_start:ab_end)),matmul(M,Z1(:,ab_start:ab_end)))
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call orthogonalization_matrix(1,deg1,S1,O1)
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Z1(:,ab_start:ab_end) = matmul(Z1(:,ab_start:ab_end),O1)
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! deallocate(S1,O1)
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deallocate(S1,O1)
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! deg1 = 1
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! ab_start = ab
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deg1 = 1
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ab_start = ab
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! end if
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! end do
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end if
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end do
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! deg2 = 1
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! ij_start = 1
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deg2 = 1
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ij_start = 1
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! do ij=2,nOO
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do ij=2,nOO
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! if(abs(Omega2(ij-1) - Omega2(ij)) < 1d-6) then
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if(abs(Omega2(ij-1) - Omega2(ij)) < 1d-6) then
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! deg2 = deg2 + 1
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deg2 = deg2 + 1
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! if(ij == nOO) then
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if(ij == nOO) then
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! ij_end = ij
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!
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! allocate(S2(deg2,deg2),O2(deg2,deg2))
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!
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! S2 = - matmul(transpose(Z2(:,ij_start:ij_end)),matmul(M,Z2(:,ij_start:ij_end)))
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! call orthogonalization_matrix(1,deg2,S2,O2)
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! Z2(:,ij_start:ij_end) = matmul(Z2(:,ij_start:ij_end),O2)
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!
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! deallocate(S2,O2)
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ij_end = ij
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allocate(S2(deg2,deg2),O2(deg2,deg2))
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S2 = - matmul(transpose(Z2(:,ij_start:ij_end)),matmul(M,Z2(:,ij_start:ij_end)))
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call orthogonalization_matrix(1,deg2,S2,O2)
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Z2(:,ij_start:ij_end) = matmul(Z2(:,ij_start:ij_end),O2)
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deallocate(S2,O2)
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! end if
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end if
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! else
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else
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! ij_end = ij - 1
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ij_end = ij - 1
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! allocate(S2(deg2,deg2),O2(deg2,deg2))
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allocate(S2(deg2,deg2),O2(deg2,deg2))
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! S2 = - matmul(transpose(Z2(:,ij_start:ij_end)),matmul(M,Z2(:,ij_start:ij_end)))
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! call orthogonalization_matrix(1,deg2,S2,O2)
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! Z2(:,ij_start:ij_end) = matmul(Z2(:,ij_start:ij_end),O2)
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S2 = - matmul(transpose(Z2(:,ij_start:ij_end)),matmul(M,Z2(:,ij_start:ij_end)))
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call orthogonalization_matrix(1,deg2,S2,O2)
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Z2(:,ij_start:ij_end) = matmul(Z2(:,ij_start:ij_end),O2)
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! deallocate(S2,O2)
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deallocate(S2,O2)
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! deg2 = 1
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! ij_start = ij
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deg2 = 1
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ij_start = ij
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! end if
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! end do
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end if
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end do
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allocate(S1(nVV,nVV),S2(nOO,nOO),O1(nVV,nVV),O2(nOO,nOO))
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S1 = + matmul(transpose(Z1),matmul(M,Z1))
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S2 = - matmul(transpose(Z2),matmul(M,Z2))
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! allocate(S1(nVV,nVV),S2(nOO,nOO),O1(nVV,nVV),O2(nOO,nOO))
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! S1 = + matmul(transpose(Z1),matmul(M,Z1))
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! S2 = - matmul(transpose(Z2),matmul(M,Z2))
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if(nVV > 0) call orthogonalization_matrix(1,nVV,S1,O1)
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if(nOO > 0) call orthogonalization_matrix(1,nOO,S2,O2)
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! if(nVV > 0) call orthogonalization_matrix(1,nVV,S1,O1)
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! if(nOO > 0) call orthogonalization_matrix(1,nOO,S2,O2)
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! Z1 = matmul(Z1,O1)
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! Z2 = matmul(Z2,O2)
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Z1 = matmul(Z1,O1)
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Z2 = matmul(Z2,O2)
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! Define submatrices X1, Y1, X2, & Y2
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