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OK with eDFT

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Pierre-Francois Loos 2021-12-01 11:18:12 +01:00
parent df0ee9e46f
commit c90c95e03d
1 changed files with 6 additions and 8 deletions
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14
src/eDFT/unrestricted_individual_energy.f90
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@ -164,17 +164,15 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
+ sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
end do
print*,E
! Alternative way of calculating individual energies
do iEns=1,nEns
E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) &
+ sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) &
+ sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
end do
print*,E
! do iEns=1,nEns
! E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) &
! + sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) &
! + sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
! + sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
! end do
!------------------------------------------------------------------------
! Excitation energies