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saving work in CCGW
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@ -45,8 +45,10 @@ subroutine ccRGW_mat(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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double precision,allocatable :: t_2h1p(:,:)
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double precision,allocatable :: t_2p1h(:,:)
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integer,allocatable :: order(:)
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double precision,allocatable :: SigGW(:,:)
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double precision,allocatable :: eGW(:)
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double precision,allocatable :: cGW(:,:)
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double precision,allocatable :: F(:,:)
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double precision,allocatable :: Z(:)
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@ -59,9 +61,9 @@ subroutine ccRGW_mat(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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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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write(*,*)'* CC-based GW Calculation *'
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write(*,*)'***************************'
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write(*,*)
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! Form energy denominator and guess amplitudes
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@ -77,7 +79,7 @@ subroutine ccRGW_mat(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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allocate(V_2h1p(nOrb,n2h1p),V_2p1h(nOrb,n2p1h))
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allocate(t_2h1p(n2h1p,nOrb),t_2p1h(n2p1h,nOrb))
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allocate(r_2h1p(n2h1p,nOrb),r_2p1h(n2p1h,nOrb))
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allocate(F(nOrb,nOrb),eGW(nOrb),SigGW(nOrb,nOrb),Z(nOrb))
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allocate(F(nOrb,nOrb),eGW(nOrb),SigGW(nOrb,nOrb),cGW(nOrb,nOrb),Z(nOrb),order(nOrb))
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F(:,:) = 0d0
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do p=nC+1,nOrb-nR
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@ -142,68 +144,69 @@ subroutine ccRGW_mat(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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! Compute energy differences
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ija = 0
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do i=nC+1,nO
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do j=nC+1,nO
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do p=nC+1,nOrb-nR
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ija = 0
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do i=nC+1,nO
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do j=nC+1,nO
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do a=nO+1,nOrb-nR
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ija = ija + 1
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delta_2h1p(ija,p) = eHF(i) + eHF(j) - eHF(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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end do
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do p=nC+1,nOrb-nR
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iab = 0
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do i=nC+1,nO
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do a=nO+1,nOrb-nR
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ija = ija + 1
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do p=nC+1,nOrb-nR
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delta_2h1p(ija,p) = eHF(i) + eHF(j) - eHF(a) - eGW(p)
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do b=nO+1,nOrb-nR
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iab = iab + 1
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delta_2p1h(iab,p) = eHF(a) + eHF(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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end do
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iab = 0
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do i=nC+1,nO
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do a=nO+1,nOrb-nR
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do b=nO+1,nOrb-nR
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iab = iab + 1
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do p=nC+1,nOrb-nR
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do p=nC+1,nOrb-nR
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ija = 0
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do i=nC+1,nO
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do j=nC+1,nO
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do a=nO+1,nOrb-nR
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ija = ija + 1
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delta_2p1h(iab,p) = eHF(a) + eHF(b) - eHF(i) - eGW(p)
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V_2h1p(p,ija) = sqrt(2d0)*ERI(p,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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klc = 0
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do k=nC+1,nO
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do l=nC+1,nO
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do c=nO+1,nOrb-nR
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klc = klc + 1
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do p=nC+1,nOrb-nR
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do p=nC+1,nOrb-nR
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V_2h1p(p,klc) = sqrt(2d0)*ERI(p,c,k,l)
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iab = 0
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do i=nC+1,nO
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do a=nO+1,nOrb-nR
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do b=nO+1,nOrb-nR
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iab = iab + 1
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V_2p1h(p,iab) = sqrt(2d0)*ERI(p,i,b,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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kcd = 0
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do k=nC+1,nO
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do c=nO+1,nOrb-nR
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do d=nO+1,nOrb-nR
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kcd = kcd + 1
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do p=nC+1,nOrb-nR
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V_2p1h(p,kcd) = sqrt(2d0)*ERI(p,k,d,c)
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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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!----------------------!
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@ -212,10 +215,10 @@ subroutine ccRGW_mat(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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write(*,*)
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write(*,*)'----------------------------------------------'
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write(*,*)'| CC-based G0W0 calculation |'
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write(*,*)'| CC-based GW 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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'|','#','|','HF','|','GW','|','Conv','|'
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write(*,*)'----------------------------------------------'
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do while(Conv > thresh .and. nSCF < maxSCF)
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@ -247,7 +250,14 @@ subroutine ccRGW_mat(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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SigGW(:,:) = F(:,:) + matmul(V_2h1p,t_2h1p) + matmul(V_2p1h,t_2p1h)
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call diagonalize_matrix(nOrb,SigGW,eGW)
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call diagonalize_general_matrix(nOrb,SigGW,eGW,cGW)
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do p=nC+1,nOrb-nR
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order(p) = p
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end do
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call quick_sort(eGW,order,nOrb)
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call set_order(cGW,order,nOrb,nOrb)
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! Renormalization factor
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@ -280,7 +290,7 @@ subroutine ccRGW_mat(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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end if
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' CC-G0W0 calculation '
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write(*,*)' CC-GW 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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