2024-09-16 22:30:23 +02:00
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subroutine ccRG0W0(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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! CC-based GW module
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: maxSCF
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas
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integer,intent(in) :: nOrb
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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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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: eHF(nOrb)
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double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
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! Local variables
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integer :: p,q
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integer :: i,j,k,l
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integer :: a,b,c,d
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integer :: nSCF
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double precision :: Conv
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double precision,allocatable :: OVVO(:,:,:,:)
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double precision,allocatable :: VOOV(:,:,:,:)
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double precision,allocatable :: delta_2h1p(:,:,:)
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double precision,allocatable :: delta_2p1h(:,:,:)
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double precision,allocatable :: V_2h1p(:,:,:)
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double precision,allocatable :: V_2p1h(:,:,:)
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double precision,allocatable :: r_2h1p(:,:,:)
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double precision,allocatable :: r_2p1h(:,:,:)
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double precision,allocatable :: t_2h1p(:,:,:)
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double precision,allocatable :: t_2p1h(:,:,:)
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double precision :: x_2h1p
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double precision :: x_2p1h
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double precision,allocatable :: eGW(:)
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double precision,allocatable :: Z(:)
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! Hello world
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write(*,*)
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write(*,*)'*****************************'
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write(*,*)'* CC-based G0W0 Calculation *'
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write(*,*)'*****************************'
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write(*,*)
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! Create integral batches
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allocate(OVVO(nO,nV,nV,nO),VOOV(nV,nO,nO,nV))
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OVVO(:,:,:,:) = ERI( 1:nO ,nO+1:nOrb,nO+1:nOrb, 1:nO )
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VOOV(:,:,:,:) = ERI(nO+1:nOrb , 1:nO , 1:nO ,nO+1:nOrb)
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! Form energy denominator and guess amplitudes
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allocate(delta_2h1p(nO,nO,nV),delta_2p1h(nO,nV,nV))
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allocate(V_2h1p(nO,nO,nV),V_2p1h(nO,nV,nV))
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allocate(t_2h1p(nO,nO,nV),t_2p1h(nO,nV,nV))
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allocate(r_2h1p(nO,nO,nV),r_2p1h(nO,nV,nV))
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allocate(eGW(nOrb),Z(nOrb))
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! Initialization
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eGW(:) = eHF(:)
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!-------------------------!
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! Main loop over orbitals !
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!-------------------------!
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do p=nO,nO
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! Initialization
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Conv = 1d0
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nSCF = 0
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t_2h1p(:,:,:) = 0d0
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t_2p1h(:,:,:) = 0d0
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2024-09-17 09:10:16 +02:00
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! Compute energy differences
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do i=nC+1,nO
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do j=nC+1,nO
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do a=1,nV-nR
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delta_2h1p(i,j,a) = eHF(i) + eHF(j) - eHF(nO+a) - eHF(p)
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end do
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end do
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end do
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do i=nC+1,nO
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do a=1,nV-nR
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do b=1,nV-nR
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delta_2p1h(i,a,b) = eHF(nO+a) + eHF(nO+b) - eHF(i) - eHF(p)
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end do
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end do
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end do
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! Compute V2h1p and V2p1h
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2024-09-16 22:30:23 +02:00
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do k=nC+1,nO
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do l=nC+1,nO
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do c=1,nV-nR
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V_2h1p(k,l,c) = sqrt(2d0)*ERI(p,nO+c,k,l)
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end do
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end do
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end do
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do k=nC+1,nO
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do c=1,nV-nR
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do d=1,nV-nR
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V_2p1h(k,c,d) = sqrt(2d0)*ERI(p,k,nO+d,nO+c)
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end do
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end do
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end do
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!----------------------!
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! Loop over amplitudes !
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!----------------------!
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write(*,*)
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write(*,*)'----------------------------------------------'
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write(*,*)'| CC-based G0W0 calculation |'
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write(*,*)'----------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
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'|','#','|','HF','|','G0W0','|','Conv','|'
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write(*,*)'----------------------------------------------'
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do while(Conv > thresh .and. nSCF < maxSCF)
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! Increment
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nSCF = nSCF + 1
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! Compute intermediates
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x_2h1p = 0d0
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do k=nC+1,nO
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do l=nC+1,nO
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do c=1,nV-nR
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x_2h1p = x_2h1p + V_2h1p(k,l,c)*t_2h1p(k,l,c)
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end do
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end do
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end do
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x_2p1h = 0d0
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do k=nC+1,nO
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do c=1,nV-nR
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do d=1,nV-nR
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x_2p1h = x_2p1h + V_2p1h(k,c,d)*t_2p1h(k,c,d)
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end do
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end do
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end do
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! Compute residual for 2h1p sector
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do i=nC+1,nO
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do j=nC+1,nO
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do a=1,nV-nR
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r_2h1p(i,j,a) = V_2h1p(i,j,a) + delta_2h1p(i,j,a)*t_2h1p(i,j,a)
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do k=nC+1,nO
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do c=1,nV-nR
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r_2h1p(i,j,a) = r_2h1p(i,j,a) - 2d0*OVVO(j,c,a,k)*t_2h1p(i,k,c)
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end do
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end do
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r_2h1p(i,j,a) = r_2h1p(i,j,a) - t_2h1p(i,j,a)*x_2h1p - t_2h1p(i,j,a)*x_2p1h
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end do
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end do
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end do
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! Compute residual for 2p1h sector
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do i=nC+1,nO
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do a=1,nV-nR
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do b=1,nV-nR
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r_2p1h(i,a,b) = V_2p1h(i,a,b) + delta_2p1h(i,a,b)*t_2p1h(i,a,b)
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do k=nC+1,nO
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do c=1,nV-nR
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r_2p1h(i,a,b) = r_2p1h(i,a,b) + 2d0*VOOV(a,k,i,c)*t_2p1h(k,c,b)
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end do
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end do
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r_2p1h(i,a,b) = r_2p1h(i,a,b) - t_2p1h(i,a,b)*x_2h1p - t_2p1h(i,a,b)*x_2p1h
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end do
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end do
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end do
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! Check convergence
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Conv = max(maxval(abs(r_2h1p)),maxval(abs(r_2p1h)))
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! Update amplitudes
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t_2h1p(:,:,:) = t_2h1p(:,:,:) - r_2h1p(:,:,:)/delta_2h1p(:,:,:)
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t_2p1h(:,:,:) = t_2p1h(:,:,:) - r_2p1h(:,:,:)/delta_2p1h(:,:,:)
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! Compute self-energy
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eGW(p) = eHF(p)
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do i=nC+1,nO
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do j=nC+1,nO
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do a=1,nV-nR
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eGW(p) = eGW(p) + V_2h1p(i,j,a)*t_2h1p(i,j,a)
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end do
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end do
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end do
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do i=nC+1,nO
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do a=1,nV-nR
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do b=1,nV-nR
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eGW(p) = eGW(p) + V_2p1h(i,a,b)*t_2p1h(i,a,b)
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end do
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end do
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end do
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! Renormalization factor
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Z(:) = 1d0
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! Dump results
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',nSCF,'|',eHF(p)*HaToeV,'|',eGW(p)*HaToeV,'|',Conv,'|'
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end do
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write(*,*)'----------------------------------------------'
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!------------------------------------------------------------------------
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! End of SCF loop
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!------------------------------------------------------------------------
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! Did it actually converge?
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if(nSCF == maxSCF) 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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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' CC-G0W0 calculation '
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
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'|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',p,'|',eHF(p)*HaToeV,'|',(eGW(p)-eHF(p))*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
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write(*,*)'-------------------------------------------------------------------------------'
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end do
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end subroutine
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