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https://github.com/pfloos/quack
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shuffle SCF
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parent
e4dcb5fadf
commit
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35
input/basis
35
input/basis
@ -1,26 +1,11 @@
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1 8
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S 6
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1 1264.5857000 0.0019448
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2 189.9368100 0.0148351
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3 43.1590890 0.0720906
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4 12.0986630 0.2371542
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5 3.8063232 0.4691987
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6 1.2728903 0.3565202
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1 1
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S 3
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1 3.1964631 -0.1126487
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2 0.7478133 -0.2295064
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3 0.2199663 1.1869167
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P 3
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1 3.1964631 0.0559802
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2 0.7478133 0.2615506
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3 0.2199663 0.7939723
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S 1
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1 0.0823099 1.0000000
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P 1
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1 0.0823099 1.0000000
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S 1
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1 0.0207000 1.0000000
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P 1
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1 0.0207000 1.0000000
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D 1
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1 0.4000000 1.0000000
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1 3.42525091 0.15432897
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2 0.62391373 0.53532814
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3 0.16885540 0.44463454
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2 1
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S 3
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1 3.42525091 0.15432897
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2 0.62391373 0.53532814
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3 0.16885540 0.44463454
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@ -1,5 +1,5 @@
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# Restricted or unrestricted KS calculation
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LIM-RKS
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GOK-RKS
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# exchange rung:
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# Hartree = 0
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# LDA = 1: RS51,RMFL20
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@ -19,6 +19,6 @@
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# Number of states in ensemble (nEns)
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2
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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1.0 0.0
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0.0000 0.00000
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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32 0.00001 T 5 2 1
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32 0.00001 T 5 1 1
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@ -1,4 +1,5 @@
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# nAt nEla nElb nCore nRyd
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1 2 2 0 0
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2 1 1 0 0
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# Znuc x y z
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Be 0.0 0.0 0.0
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H 0.0 0.0 0.0
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H 0.0 0.0 1.4
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@ -1,3 +1,4 @@
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1
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2
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Be 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.7408481486
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35
input/weight
35
input/weight
@ -1,26 +1,11 @@
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1 8
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S 6
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1 1264.5857000 0.0019448
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2 189.9368100 0.0148351
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3 43.1590890 0.0720906
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4 12.0986630 0.2371542
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5 3.8063232 0.4691987
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6 1.2728903 0.3565202
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1 1
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S 3
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1 3.1964631 -0.1126487
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2 0.7478133 -0.2295064
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3 0.2199663 1.1869167
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P 3
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1 3.1964631 0.0559802
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2 0.7478133 0.2615506
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3 0.2199663 0.7939723
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S 1
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1 0.0823099 1.0000000
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P 1
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1 0.0823099 1.0000000
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S 1
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1 0.0207000 1.0000000
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P 1
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1 0.0207000 1.0000000
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D 1
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1 0.4000000 1.0000000
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1 3.42525091 0.15432897
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2 0.62391373 0.53532814
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3 0.16885540 0.44463454
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2 1
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S 3
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1 3.42525091 0.15432897
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2 0.62391373 0.53532814
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3 0.16885540 0.44463454
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@ -21,7 +21,8 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
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double precision,intent(in) :: AO(nBas,nGrid)
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double precision,intent(in) :: dAO(ncart,nBas,nGrid)
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integer,intent(in) :: nO,nV
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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@ -128,8 +129,22 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
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! Guess coefficients and eigenvalues
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if(.not. restart) call mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,Fx,X,cp,F,Fp,eps,c,Pw)
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if(.not. restart) then
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if(guess_type == 1) then
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cp(:,:) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:)))
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call diagonalize_matrix(nBas,cp(:,:),eps(:))
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c(:,:) = matmul(X(:,:),cp(:,:))
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else
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print*,'Wrong guess option'
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stop
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end if
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end if
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! Initialization
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nSCF = 0
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@ -163,19 +178,6 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
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nSCF = nSCF + 1
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! Transform Fock matrix in orthogonal basis
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Fp(:,:) = matmul(transpose(X(:,:)),matmul(F(:,:),X(:,:)))
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! Diagonalize Fock matrix to get eigenvectors and eigenvalues
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp(:,:),eps(:))
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! Back-transform eigenvectors in non-orthogonal basis
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c(:,:) = matmul(X(:,:),cp(:,:))
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!------------------------------------------------------------------------
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! Compute density matrix
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!------------------------------------------------------------------------
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@ -254,6 +256,19 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
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if(abs(rcond) < 1d-15) n_diis = 0
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! Transform Fock matrix in orthogonal basis
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Fp(:,:) = matmul(transpose(X(:,:)),matmul(F(:,:),X(:,:)))
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! Diagonalize Fock matrix to get eigenvectors and eigenvalues
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp(:,:),eps(:))
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! Back-transform eigenvectors in non-orthogonal basis
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c(:,:) = matmul(X(:,:),cp(:,:))
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!------------------------------------------------------------------------
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! Compute KS energy
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!------------------------------------------------------------------------
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@ -166,7 +166,7 @@ program eDFT
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call cpu_time(end_KS)
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t_KS = end_KS - start_KS
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GOC-RKS = ',t_KS,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GOK-RKS = ',t_KS,' seconds'
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write(*,*)
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end if
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@ -36,7 +36,7 @@ subroutine print_RKS(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40)') ' Summary '
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Potential energy: ',EV,' au'
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write(*,'(A60)') '-------------------------------------------------'
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@ -45,13 +45,17 @@ subroutine print_RKS(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
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write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Correlation energy: ',Ec,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',Ew,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',Ew ,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ', ENuc,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kohn-Sham energy: ',Ew + ENuc,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,F13.6,A3)') ' KS HOMO energy:',eps(HOMO),' au'
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write(*,'(A40,F13.6,A3)') ' KS LUMO energy:',eps(LUMO),' au'
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write(*,'(A40,F13.6,A3)') ' KS HOMO-LUMO gap:',Gap ,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,F13.6,A3)') ' KS HOMO energy:',eps(HOMO)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS LUMO energy:',eps(LUMO)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS HOMO-LUMO gap:',Gap*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS HOMO-LUMO gap:',Gap *HatoeV,' eV'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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