mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
290 lines
9.3 KiB
Fortran
290 lines
9.3 KiB
Fortran
subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA, &
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spin_conserved,spin_flip,linearize,eta,doSRG,nBas,nC,nO,nV,nR,nS,ENuc, &
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EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF)
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! Perform self-consistent eigenvalue-only GW calculation
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: dotest
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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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) :: 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) :: spin_conserved
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logical,intent(in) :: spin_flip
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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logical,intent(in) :: doSRG
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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) :: eHF(nBas,nspin)
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double precision,intent(in) :: cHF(nBas,nBas,nspin)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
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! Local variables
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logical :: dRPA
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integer :: is
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integer :: ispin
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integer :: nSCF
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integer :: n_diis
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double precision :: flow
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double precision :: rcond(nspin)
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double precision :: Conv
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double precision :: EcRPA(nspin)
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double precision :: EcGM(nspin)
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double precision :: EcBSE(nspin)
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double precision :: alpha
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double precision,allocatable :: error_diis(:,:,:)
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double precision,allocatable :: e_diis(:,:,:)
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double precision,allocatable :: eGW(:,:)
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double precision,allocatable :: eOld(:,:)
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double precision,allocatable :: Z(:,:)
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integer :: nSa,nSb,nSt
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision,allocatable :: Om(:)
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double precision,allocatable :: XpY(:,:)
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double precision,allocatable :: XmY(:,:)
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double precision,allocatable :: rho(:,:,:,:)
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! Hello world
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write(*,*)
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write(*,*)'*********************************'
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write(*,*)'| Unrestricted evGW Calculation *'
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write(*,*)'*********************************'
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write(*,*)
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! TDA for W
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if(TDA_W) then
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write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
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write(*,*)
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end if
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! SRG regularization
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flow = 500d0
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if(doSRG) then
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write(*,*) '*** SRG regularized evGW scheme ***'
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write(*,*)
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end if
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! Initialization
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EcRPA(:) = 0d0
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dRPA = .true.
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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(eGW(nBas,nspin),eOld(nBas,nspin),Z(nBas,nspin),SigC(nBas,nspin), &
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Aph(nSt,nSt),Bph(nSt,nSt),Om(nSt),XpY(nSt,nSt),XmY(nSt,nSt), &
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rho(nBas,nBas,nSt,nspin),error_diis(nBas,max_diis,nspin),e_diis(nBas,max_diis,nspin))
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! Initialization
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nSCF = 0
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ispin = 1
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n_diis = 0
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Conv = 1d0
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e_diis(:,:,:) = 0d0
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error_diis(:,:,:) = 0d0
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eGW(:,:) = eHF(:,:)
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eOld(:,:) = eGW(:,:)
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Z(:,:) = 1d0
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rcond(:) = 0d0
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!------------------------------------------------------------------------
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! Main loop
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!------------------------------------------------------------------------
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do while(Conv > thresh .and. nSCF <= maxSCF)
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! Compute screening
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call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
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if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
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call phULR(TDA_W,nSa,nSb,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
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!----------------------!
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! Excitation densities !
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!----------------------!
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call UGW_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,rho)
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!------------------------------------------------!
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! Compute self-energy and renormalization factor !
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!------------------------------------------------!
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if(doSRG) then
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call UGW_SRG_self_energy_diag(flow,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,EcGM,SigC,Z)
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else
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call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,EcGM,SigC,Z)
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end if
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!-----------------------------------!
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! Solve the quasi-particle equation !
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!-----------------------------------!
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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(:,:) = eHF(:,:) + SigC(:,:)
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else
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write(*,*) ' *** Quasiparticle energies obtained by root search *** '
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write(*,*)
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do is=1,nspin
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write(*,*)'-----------------------------------------------------'
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if(is==1) write(*,*)' Spin-up orbitals '
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if(is==2) write(*,*)' Spin-down orbitals '
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call UGW_QP_graph(doSRG,eta,flow,nBas,nC(is),nO(is),nV(is),nR(is),nSt,eHF(:,is), &
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Om,rho(:,:,:,is),eOld(:,is),eOld(:,is),eGW(:,is),Z(:,is))
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end do
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end if
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! Convergence criteria
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Conv = maxval(abs(eGW(:,:) - eOld(:,:)))
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! Print results
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call print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA(ispin),EcGM)
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! Linear mixing or DIIS extrapolation
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if(max_diis > 1) then
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n_diis = min(n_diis+1,max_diis)
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do is=1,nspin
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call DIIS_extrapolation(rcond(ispin),nBas,nBas,n_diis,error_diis(:,1:n_diis,is), &
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e_diis(:,1:n_diis,is),eGW(:,is)-eOld(:,is),eGW(:,is))
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end do
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end if
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! Save quasiparticles energy for next cycle
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eOld(:,:) = eGW(:,:)
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! Increment
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nSCF = nSCF + 1
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end do
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!------------------------------------------------------------------------
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! End main loop
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!------------------------------------------------------------------------
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! Did it actually converge?
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if(nSCF == maxSCF+1) then
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write(*,*)
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)' Convergence failed '
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)
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stop
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end if
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! Deallocate memory
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deallocate(eOld,Z,SigC,Om,XpY,XmY,rho,error_diis,e_diis)
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! Perform BSE calculation
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if(BSE) then
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call UGW_phBSE(exchange_kernel,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
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S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eGW,eGW,EcBSE)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@evGW@UHF correlation energy (spin-conserved) =',EcBSE(1),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@evGW@UHF correlation energy (spin-flip) =',EcBSE(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@evGW@UHF correlation energy =',sum(EcBSE),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@evGW@UHF total energy =',ENuc + EUHF + sum(EcBSE),' au'
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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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call UGW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
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eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcRPA)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@evGW@UHF correlation energy (spin-conserved) =',EcRPA(1),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@evGW@UHF correlation energy (spin-flip) =',EcRPA(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@evGW@UHF correlation energy =',sum(EcRPA),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@evGW@UHF total energy =',ENuc + EUHF + sum(EcRPA),' au'
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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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! Testing zone
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if(dotest) then
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call dump_test_value('U','evGW correlation energy',EcRPA)
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call dump_test_value('U','evGW HOMOa energy',eGW(nO(1),1))
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call dump_test_value('U','evGW LUMOa energy',eGW(nO(1)+1,1))
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call dump_test_value('U','evGW HOMOa energy',eGW(nO(2),2))
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call dump_test_value('U','evGW LUMOa energy',eGW(nO(2)+1,2))
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end if
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end subroutine
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