mirror of
https://github.com/pfloos/quack
synced 2024-06-27 15:42:36 +02:00
257 lines
8.7 KiB
Fortran
257 lines
8.7 KiB
Fortran
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subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn, &
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singlet_manifold,triplet_manifold,linearize,eta,nBas,nC,nO,nV,nR,nS, &
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ENuc,EUHF,Hc,ERI_aa,ERI_ab,ERI_bb,PHF,cHF,eHF,eGW)
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! Perform unrestricted G0W0 calculation
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implicit none
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include 'parameters.h'
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include 'quadrature.h'
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! Input variables
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: COHSEX
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: evDyn
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: cHF(nBas,nBas,nspin)
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double precision,intent(in) :: PHF(nBas,nBas,nspin)
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double precision,intent(in) :: Hc(nBas,nBas,nspin)
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double precision,intent(in) :: ERI_aa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_ab(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bb(nBas,nBas,nBas,nBas)
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! Local variables
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logical :: print_W = .true.
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integer :: ispin
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integer :: iblock
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integer :: bra
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integer :: ket
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integer :: nSa
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integer :: nSb
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integer :: nSt
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double precision :: EcRPA(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: Omega(:)
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double precision,allocatable :: XpY_a(:,:)
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double precision,allocatable :: XpY_b(:,:)
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double precision,allocatable :: XmY_a(:,:)
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double precision,allocatable :: XmY_b(:,:)
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double precision,allocatable :: rho(:,:,:,:)
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double precision,allocatable :: eGWlin(:,:)
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! Output variables
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double precision :: eGW(nBas,nspin)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot G0W0 calculation |'
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write(*,*)'| *** Unrestricted version *** |'
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write(*,*)'************************************************'
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write(*,*)
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! Initialization
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EcRPA(:) = 0d0
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! COHSEX approximation
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if(COHSEX) write(*,*) 'COHSEX approximation activated!'
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write(*,*)
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! TDA for W
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if(TDA_W) write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
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write(*,*)
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! TDA
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if(TDA) write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*)
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! Memory allocation
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nSa = nS(1)
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nSb = nS(2)
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nSt = nSa + nSb
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allocate(SigC(nBas,nspin),Z(nBas,nspin),Omega(nSt),XpY_a(nSa,nSa),XpY_b(nSb,nSb),XmY_a(nSa,nSa),XmY_b(nSb,nSb), &
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rho(nBas,nBas,nSt,nspin),eGWlin(nBas,nspin))
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! Compute linear response
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!----------------------------------------------
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! alpha-alpha block
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!----------------------------------------------
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ispin = 1
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iblock = 3
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call linear_response(iblock,.true.,TDA_W,.false.,eta,nBas,nC(ispin),nO(ispin),nV(ispin),nR(ispin),nSa,1d0, &
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eHF(:,ispin),ERI_aa,rho(:,:,1:nSa,ispin),EcRPA(ispin),Omega(1:nSa),XpY_a,XmY_a)
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if(print_W) call print_excitation('RPA@HF alpha',iblock,nSa,Omega(1:nSa))
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!----------------------------------------------
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! alpha-beta block
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!----------------------------------------------
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ispin = 2
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iblock = 3
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call linear_response(iblock,.true.,TDA_W,.false.,eta,nBas,nC(ispin),nO(ispin),nV(ispin),nR(ispin),nSb,1d0, &
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eHF(:,ispin),ERI_bb,rho(:,:,nSa+1:nSt,ispin),EcRPA(ispin),Omega(nSa+1:nSt),XpY_b,XmY_b)
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if(print_W) call print_excitation('RPA@HF beta ',iblock,nSb,Omega(nSa+1:nSt))
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!----------------------------------------------
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! Excitation densities for alpha self-energy
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!----------------------------------------------
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call unrestricted_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aa,ERI_ab,ERI_bb,XpY_a,XpY_b,rho)
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!----------------------
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! Compute self-energy
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!----------------------
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call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,eHF,Omega,rho,SigC)
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! Compute renormalization factor
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! call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
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! Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
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! Solve the quasi-particle equation
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Z(:,:) = 1d0
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eGWlin(:,:) = eHF(:,:) + Z(:,:)*SigC(:,:)
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if(linearize) then
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write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
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write(*,*)
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eGW(:,:) = eGWlin(:,:)
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else
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! Find graphical solution of the QP equation
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! do is=1,nspin
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! call QP_graph(nBas,nC(:,is),nO(:,is),nV(:,is),nR(:,is),nS(:,is),eta,eHF(:,is),Omega(:,is), &
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! rho(:,:,:,ispin),eGWlin(:,is),eGW(:,is))
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! end do
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end if
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! Dump results
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do ispin=1,nspin
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call print_G0W0(nBas,nO(ispin),eHF(:,ispin),ENuc,EUHF,SigC(:,ispin),Z(:,ispin),eGW(:,ispin),EcRPA(ispin))
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end do
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! Compute the RPA correlation energy
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! call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
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! rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy (singlet) =',EcRPA(1)
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write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy (triplet) =',EcRPA(2)
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write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy =',EcRPA(1) + EcRPA(2)
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write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 total energy =',ENuc + EUHF + EcRPA(1) + EcRPA(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! Perform BSE calculation
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! if(BSE) then
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! call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta, &
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! nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
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! if(exchange_kernel) then
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!
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! EcRPA(1) = 0.5d0*EcRPA(1)
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! EcRPA(2) = 1.5d0*EcRPA(1)
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!
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! end if
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 correlation energy (singlet) =',EcBSE(1)
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! write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 correlation energy (triplet) =',EcBSE(2)
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! write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 correlation energy =',EcBSE(1) + EcBSE(2)
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! write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 total energy =',ENuc + EUHF + EcBSE(1) + EcBSE(2)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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! Compute the BSE correlation energy via the adiabatic connection
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! if(doACFDT) then
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! write(*,*) '------------------------------------------------------'
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! write(*,*) 'Adiabatic connection version of BSE correlation energy'
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! write(*,*) '------------------------------------------------------'
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! write(*,*)
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! if(doXBS) then
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! write(*,*) '*** scaled screening version (XBS) ***'
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! write(*,*)
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! end if
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! call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
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! nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcAC)
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! if(exchange_kernel) then
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!
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! EcAC(1) = 0.5d0*EcAC(1)
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! EcAC(2) = 1.5d0*EcAC(1)
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!
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! end if
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy (singlet) =',EcAC(1)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy (triplet) =',EcAC(2)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy =',EcAC(1) + EcAC(2)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 total energy =',ENuc + EUHF + EcAC(1) + EcAC(2)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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! end if
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! end if
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end subroutine UG0W0
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