subroutine RMFL20_lda_correlation_energy(LDA_centered,nEns,wEns,nGrid,weight,rho,Ec) ! Compute the restricted version of the Marut-Fromager-Loos weight-dependent correlation functional ! The RMFL20 is a two-state, single-weight correlation functional for spin-unpolarized systems implicit none include 'parameters.h' ! Input variables logical,intent(in) :: LDA_centered integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rho(nGrid) ! Local variables integer :: iEns double precision :: EcLDA double precision,allocatable :: aMFL(:,:) double precision,allocatable :: EceLDA(:) ! Output variables double precision :: Ec ! Allocation allocate(aMFL(3,nEns),EceLDA(nEns)) ! Parameters for weight-dependent LDA correlation functional aMFL(1,1) = -0.0238184d0 aMFL(2,1) = +0.00540994d0 aMFL(3,1) = +0.0830766d0 aMFL(1,2) = -0.0282814d0 aMFL(2,2) = +0.00273925d0 aMFL(3,2) = +0.0664914d0 aMFL(1,3) = -0.0144633d0 aMFL(2,3) = -0.0506019d0 aMFL(3,3) = +0.0331417d0 ! Compute correlation energy for ground and doubly-excited states do iEns=1,nEns call restricted_elda_correlation_energy(aMFL(1:3,iEns),nGrid,weight(:),rho(:),EceLDA(iEns)) end do ! LDA-centered functional if(LDA_centered) then call RVWN5_lda_correlation_energy(nGrid,weight(:),rho(:),EcLDA) EceLDA(3) = EcLDA + wEns(3)*(EceLDA(3) - EceLDA(1)) EceLDA(2) = EcLDA + wEns(2)*(EceLDA(2) - EceLDA(1)) EceLDA(1) = EcLDA end if ! Weight-denpendent functional for ensembles Ec = dot_product(wEns(:),EceLDA(:)) end subroutine RMFL20_lda_correlation_energy