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individual energies for HF
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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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0.25
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0.0
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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32 0.00001 T 5 1 1
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@ -13,7 +13,6 @@ subroutine fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
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! Local variables
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integer :: mu,nu,la,si
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double precision,allocatable :: Fx(:,:)
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double precision,external :: trace_matrix
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@ -25,18 +24,8 @@ subroutine fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
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allocate(Fx(nBas,nBas))
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Fx(:,:) = 0d0
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call fock_exchange_potential(nBas,P(:,:),ERI(:,:,:,:),Fx(:,:))
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do si=1,nBas
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do la=1,nBas
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do nu=1,nBas
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do mu=1,nBas
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Fx(mu,nu) = Fx(mu,nu) + P(la,si)*ERI(mu,la,si,nu)
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enddo
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enddo
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enddo
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enddo
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Ex = -0.25d0*trace_matrix(nBas,matmul(P(:,:),Fx(:,:)))
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Ex = 0.5d0*trace_matrix(nBas,matmul(P(:,:),Fx(:,:))) !&
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end subroutine fock_exchange_individual_energy
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