mirror of https://github.com/pfloos/quack
333 lines
8.1 KiB
Fortran
333 lines
8.1 KiB
Fortran
subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
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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) :: 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) :: e(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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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 :: eO(:)
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double precision,allocatable :: eV(:)
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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,allocatable :: x_2h1p(:,:)
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double precision,allocatable :: x_2p1h(:,:)
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double precision,allocatable :: eGW(:)
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double precision,allocatable :: SigGW(:,:)
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double precision,allocatable :: cGW(:,:)
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double precision,allocatable :: Z(:)
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integer,allocatable :: order(:)
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! Hello world
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write(*,*)
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write(*,*)'*****************************'
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write(*,*)'| CCGW 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:nBas,nO+1:nBas, 1:nO )
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VOOV(:,:,:,:) = ERI(nO+1:nBas , 1:nO , 1:nO ,nO+1:nBas)
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! Form energy denominator and guess amplitudes
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allocate(eO(nO),eV(nV))
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allocate(delta_2h1p(nO,nO,nV,nBas),delta_2p1h(nO,nV,nV,nBas))
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allocate(V_2h1p(nBas,nO,nO,nV),V_2p1h(nBas,nO,nV,nV))
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allocate(t_2h1p(nO,nO,nV,nBas),t_2p1h(nO,nV,nV,nBas))
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allocate(x_2h1p(nBas,nBas),x_2p1h(nBas,nBas))
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eO(:) = e(1:nO)
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eV(:) = e(nO+1:nBas)
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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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do p=nC+1,nBas-nR
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delta_2h1p(i,j,a,p) = eO(i) + eO(j) - eV(a) - e(p)
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V_2h1p(p,i,j,a) = sqrt(2d0)*ERI(p,nO+a,i,j)
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end do
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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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do p=nC+1,nBas-nR
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delta_2p1h(i,a,b,p) = eV(a) + eV(b) - eO(i) - e(p)
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V_2p1h(p,i,a,b) = sqrt(2d0)*ERI(p,i,nO+b,nO+a)
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end do
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end do
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end do
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end do
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! Initialization
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allocate(r_2h1p(nO,nO,nV,nBas),r_2p1h(nO,nV,nV,nBas))
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allocate(eGW(nBas),SigGW(nBas,nBas),cGW(nBas,nBas),Z(nBas))
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allocate(order(nBas))
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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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!------------------------------------------------------------------------
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! Main SCF loop
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!------------------------------------------------------------------------
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write(*,*)
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write(*,*)'----------------------------------------------'
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write(*,*)'| CCGW 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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'|','#','|','HOMO','|','LUMO','|','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 p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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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(p,q) = x_2h1p(p,q) + V_2h1p(q,k,l,c)*t_2h1p(k,l,c,p)
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end do
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end do
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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 p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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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(p,q) = x_2p1h(p,q) + V_2p1h(q,k,c,d)*t_2p1h(k,c,d,p)
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end do
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end do
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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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do p=nC+1,nBas-nR
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r_2h1p(i,j,a,p) = V_2h1p(p,i,j,a) + delta_2h1p(i,j,a,p)*t_2h1p(i,j,a,p)
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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,p) = r_2h1p(i,j,a,p) - 2d0*OVVO(j,c,a,k)*t_2h1p(i,k,c,p)
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end do
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end do
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do q=nC+1,nBas-nR
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r_2h1p(i,j,a,p) = r_2h1p(i,j,a,p) - t_2h1p(i,j,a,q)*x_2h1p(p,q) - t_2h1p(i,j,a,q)*x_2p1h(p,q)
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end do
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end do
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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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do p=nC+1,nBas-nR
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r_2p1h(i,a,b,p) = V_2p1h(p,i,a,b) + delta_2p1h(i,a,b,p)*t_2p1h(i,a,b,p)
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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,p) = r_2p1h(i,a,b,p) + 2d0*VOOV(a,k,i,c)*t_2p1h(k,c,b,p)
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end do
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end do
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do q=nC+1,nBas-nR
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r_2p1h(i,a,b,p) = r_2p1h(i,a,b,p) - t_2p1h(i,a,b,q)*x_2h1p(p,q) - t_2p1h(i,a,b,q)*x_2p1h(p,q)
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end do
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end do
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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 correlation energy
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SigGW(:,:) = 0d0
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do p=nC+1,nBas-nR
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SigGW(p,p) = SigGW(p,p) + e(p)
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do q=nC+1,nBas-nR
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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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SigGW(p,q) = SigGW(p,q) + V_2h1p(p,i,j,a)*t_2h1p(i,j,a,q)
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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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SigGW(p,q) = SigGW(p,q) + V_2p1h(p,i,a,b)*t_2p1h(i,a,b,q)
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end do
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end do
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end do
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end do
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end do
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call diagonalize_general_matrix(nBas,SigGW,eGW,cGW)
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do p=1,nBas
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order(p) = p
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end do
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call quick_sort(eGW,order,nBas)
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call set_order(cGW,order,nBas,nBas)
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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,'|',eGW(nO)*HaToeV,'|',eGW(nO+1)*HaToeV,'|',Conv,'|'
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enddo
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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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endif
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' CCGW 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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do p=1,nBas
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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,'|',e(p)*HaToeV,'|',(eGW(p)-e(p))*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------'
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end subroutine CCGW
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