mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:42 +01:00
312 lines
9.5 KiB
Fortran
312 lines
9.5 KiB
Fortran
subroutine evRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
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! Perform self-consistent eigenvalue-only ehGT 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) :: ERHF
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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) :: dophBSE
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logical,intent(in) :: dophBSE2
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logical,intent(in) :: TDA_T
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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) :: doppBSE
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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! Local variables
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logical :: print_T = .true.
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logical :: dRPA = .false.
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logical :: linear_mixing
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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 :: rcond
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double precision :: Conv
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double precision :: EcRPA
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double precision :: EcBSE(nspin)
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double precision :: EcGM
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double precision :: alpha
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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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 :: eGT(:)
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double precision,allocatable :: eOld(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: Sig(:)
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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 :: rhoL(:,:,:)
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double precision,allocatable :: rhoR(:,:,:)
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! Hello world
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write(*,*)
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write(*,*)'**********************************'
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write(*,*)'* Restricted evRGTeh Calculation *'
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write(*,*)'**********************************'
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write(*,*)
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! TDA for T
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if(TDA_T) then
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write(*,*) 'Tamm-Dancoff approximation for eh T-matrix!'
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write(*,*)
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end if
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*)
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end if
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! Linear mixing
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linear_mixing = .false.
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alpha = 0.2d0
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! Memory allocation
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allocate(Aph(nS,nS),Bph(nS,nS),eGT(nBas),eOld(nBas),Z(nBas),Sig(nBas),Om(nS),XpY(nS,nS),XmY(nS,nS), &
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rhoL(nBas,nBas,nS),rhoR(nBas,nBas,nS),error_diis(nBas,max_diis),e_diis(nBas,max_diis))
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! Initialization
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nSCF = 0
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ispin = 2
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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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eGT(:) = eHF(:)
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eOld(:) = eGT(:)
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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 phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,Aph)
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if(.not.TDA_T) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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if(print_T) call print_excitation_energies('phRPA@RHF','triplet',nS,Om)
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! Compute spectral weights
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call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
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! Compute correlation part of the self-energy
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if(regularize) call GTeh_regularization(nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR)
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call GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR,EcGM,Sig,Z)
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! Solve the quasi-particle equation
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eGT(:) = eHF(:) + Sig(:)
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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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eGT(:) = eGT(:)
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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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call GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eOld,eOld,eGT,Z)
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end if
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! Convergence criteria
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Conv = maxval(abs(eGT - eOld))
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! Print results
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call print_evRGTeh(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,Sig,Z,eGT,EcRPA,EcGM)
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! Linear mixing or DIIS extrapolation
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if(linear_mixing) then
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eGT(:) = alpha*eGT(:) + (1d0 - alpha)*eOld(:)
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else
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n_diis = min(n_diis+1,max_diis)
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if(abs(rcond) > 1d-7) then
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call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGT-eOld,eGT)
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else
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n_diis = 0
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end if
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end if
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! Save quasiparticles energy for next cycle
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eOld(:) = eGT(:)
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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,Sig,Om,XpY,XmY,rhoL,rhoR,error_diis,e_diis)
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! Perform BSE calculation
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! if(BSE) then
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! call Bethe_Salpeter(BSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGW,eGW,EcBSE)
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! if(exchange_kernel) then
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! EcBSE(1) = 0.5d0*EcBSE(1)
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! EcBSE(2) = 1.5d0*EcBSE(2)
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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@evGW correlation energy (singlet) =',EcBSE(1)
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! write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW correlation energy (triplet) =',EcBSE(2)
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! write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW correlation energy =',EcBSE(1) + EcBSE(2)
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! write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW total energy =',ENuc + ERHF + 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,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,EcBSE)
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (singlet) =',EcBSE(1)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (triplet) =',EcBSE(2)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy =',EcBSE(1) + EcBSE(2)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(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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! if(ppBSE) then
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! call Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcppBSE)
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 correlation energy (singlet) =',EcppBSE(1)
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! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 correlation energy (triplet) =',3d0*EcppBSE(2)
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! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 correlation energy =',EcppBSE(1) + 3d0*EcppBSE(2)
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! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 total energy =',ENuc + ERHF + EcppBSE(1) + 3d0*EcppBSE(2)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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! nBas2 = 2*nBas
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! nO2 = 2*nO
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! nV2 = 2*nV
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! nC2 = 2*nC
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! nR2 = 2*nR
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! nS2 = nO2*nV2
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!
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! allocate(seHF(nBas2),seGW(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
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!
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! call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
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! call spatial_to_spin_MO_energy(nBas,eGW,nBas2,seGW)
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! call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
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!
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! call Bethe_Salpeter_pp_so(TDA_W,TDA,singlet,triplet,eta,nBas2,nC2,nO2,nV2,nR2,nS2,sERI,dipole_int,seHF,seGW,EcppBSE)
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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('R','evGTeh correlation energy',EcRPA)
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call dump_test_value('R','evGTeh HOMO energy',eGT(nO))
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call dump_test_value('R','evGTeh LUMO energy',eGT(nO+1))
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end if
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end subroutine
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