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Ncentered version of DD

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Pierre-Francois Loos 2021-12-07 09:57:09 +01:00
parent 11703f2706
commit 1de6de072e
1 changed files with 11 additions and 5 deletions
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16
src/eDFT/unrestricted_individual_energy.f90
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@ -155,6 +155,17 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
call unrestricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD) call unrestricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD)
! Scaling derivative discontinuity for N-centered ensembles
if(doNcentered) then
do iEns=1,nEns
ExDD(:,iEns) = (1d0 - kappa(iEns))*ExDD(:,iEns)
EcDD(:,iEns) = (1d0 - kappa(iEns))*EcDD(:,iEns)
end do
end if
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Total energy ! Total energy
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -184,8 +195,6 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
! + sum(ExDD(:,iEns)) + sum(EcDD(:,iEns)) ! + sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
! end do ! end do
! print*,E
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Excitation energies ! Excitation energies
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -215,9 +224,6 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
Omaux(iEns) = Omaux(iEns) & Omaux(iEns) = Omaux(iEns) &
+ (kappa(iEns) - kappa(1))*(sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:))) + (kappa(iEns) - kappa(1))*(sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)))
OmxDD(iEns) = kappa(iEns)*sum(ExDD(:,iEns)) - kappa(1)*sum(ExDD(:,1))
OmcDD(iEns) = kappa(iEns)*sum(EcDD(:,iEns)) - kappa(1)*sum(EcDD(:,1))
end do end do
end if end if