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OK with eDFT
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@ -164,17 +164,15 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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+ sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
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+ sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
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+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
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+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
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end do
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end do
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print*,E
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! Alternative way of calculating individual energies
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! Alternative way of calculating individual energies
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do iEns=1,nEns
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! do iEns=1,nEns
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E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) &
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! E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) &
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+ sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) &
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! + sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) &
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+ sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
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! + sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
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+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
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! + sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
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end do
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! end do
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print*,E
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Excitation energies
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! Excitation energies
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