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https://github.com/pfloos/quack
synced 2024-06-01 10:55:28 +02:00
remove self-screening correction
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6515773839
commit
f998fb3a13
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@ -11,9 +11,9 @@
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# RPA* RPAx* crRPA ppRPA
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F T F F
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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F F F F F F
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T F F F T F
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# G0T0 evGT qsGT
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F F F
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# * unrestricted version available
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@ -5,14 +5,14 @@
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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T T T T T
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F T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 0 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
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256 0.00001 T 5 T 0.01 F F F F
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256 0.00001 T 5 T 0.01 F F T F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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10 0.00001 T 5 T 0.0 F F
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# ACFDT: AC Kx XBS
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F T T
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# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
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T F T F F F
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F F T F F F
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@ -238,7 +238,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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klc = klc + 1
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! if(abs(cGW(1+klc,s)) > cutoff2) &
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if(abs(cGW(1+klc,s)) > cutoff2) &
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write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
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' (',k,',',l,') -> (',c,') ',cGW(1+klc,s),cGW(1+klc,s)**2
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@ -252,7 +252,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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do d=nO+1,nBas-nR
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kcd = kcd + 1
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! if(abs(cGW(1+n2h1p+kcd,s)) > cutoff2) &
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if(abs(cGW(1+n2h1p+kcd,s)) > cutoff2) &
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write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') &
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' (',k,') -> (',c,',',d,') ',cGW(1+n2h1p+kcd,s),cGW(1+n2h1p+kcd,s)**2
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275
src/GW/ufG0W0_corrected.f90
Normal file
275
src/GW/ufG0W0_corrected.f90
Normal file
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@ -0,0 +1,275 @@
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subroutine ufG0W0_corrected(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Unfold G0W0 equations
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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) :: 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) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: eHF(nBas)
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! Local variables
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integer :: p
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integer :: s
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integer :: i,j,k,l
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integer :: a,b,c,d
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integer :: klc,kcd,ija,iab
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integer :: n2h1p,n2p1h,nH
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double precision,external :: Kronecker_delta
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double precision,allocatable :: H(:,:)
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double precision,allocatable :: cGW(:,:)
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double precision,allocatable :: eGW(:)
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double precision,allocatable :: Z(:)
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logical :: verbose = .true.
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double precision,parameter :: cutoff1 = 0.0d0
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double precision,parameter :: cutoff2 = 0.01d0
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! Output variables
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! Hello world
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write(*,*)
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write(*,*)'**********************************************'
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write(*,*)'| Unfolded G0W0 calculation |'
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write(*,*)'| with self-screening correction |'
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write(*,*)'**********************************************'
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write(*,*)
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! TDA for W
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write(*,*) 'Tamm-Dancoff approximation for dynamic screening by default!'
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write(*,*)
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! Dimension of the supermatrix
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n2h1p = nO*(nO+1)/2*nV
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n2p1h = nV*(nV+1)/2*nO
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nH = 1 + n2h1p + n2p1h
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! Memory allocation
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allocate(H(nH,nH),cGW(nH,nH),eGW(nH),Z(nH))
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! Initialization
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H(:,:) = 0d0
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!---------------------------!
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! Compute GW supermatrix !
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!---------------------------!
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! !
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! | F V2h1p V2p1h | !
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! | | !
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! H = | V2h1p C2h1p 0 | !
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! | | !
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! | V2p1h 0 C2p1h | !
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! !
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!---------------------------!
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!-------------!
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! Block C2h1p !
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!-------------!
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ija = 0
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do i=nC+1,nO
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do j=i,nO
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do a=nO+1,nBas-nR
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ija = ija + 1
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klc = 0
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do k=nC+1,nO
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do l=k,nO
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do c=nO+1,nBas-nR
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klc = klc + 1
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H(1+ija,1+klc) &
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= ((eHF(i) + eHF(j) - eHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c) &
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- 2d0*ERI(j,c,a,l))*Kronecker_delta(i,k)
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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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end do
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!-------------!
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! Block C2p1h !
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!-------------!
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iab = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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do b=a,nBas-nR
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iab = iab + 1
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kcd = 0
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do k=nC+1,nO
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do c=nO+1,nBas-nR
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do d=c,nBas-nR
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kcd = kcd + 1
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H(1+n2h1p+iab,1+n2h1p+kcd) &
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= ((eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c) &
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+ 2d0*ERI(a,k,i,c))*Kronecker_delta(b,d)
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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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end do
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do p=nC+1,nBas
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!---------!
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! Block F !
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!---------!
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H(1,1) = eHF(p)
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!-------------!
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! Block V2h1p !
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!-------------!
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klc = 0
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do k=nC+1,nO
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do l=k,nO
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do c=nO+1,nBas-nR
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klc = klc + 1
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H(1 ,1+klc) = sqrt(2d0)*ERI(p,c,k,l)
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H(1+klc,1 ) = sqrt(2d0)*ERI(p,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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!-------------!
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! Block V2p1h !
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!-------------!
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kcd = 0
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do k=nC+1,nO
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do c=nO+1,nBas-nR
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do d=c,nBas-nR
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kcd = kcd + 1
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H(1 ,1+n2h1p+kcd) = sqrt(2d0)*ERI(p,k,d,c)
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H(1+n2h1p+kcd,1 ) = 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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!-------------------------!
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! Diagonalize supermatrix !
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!-------------------------!
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cGW(:,:) = H(:,:)
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call diagonalize_matrix(nH,cGW,eGW)
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!-----------------!
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! Compute weights !
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!-----------------!
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do s=1,nH
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Z(s) = cGW(1,s)**2
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end do
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!--------------!
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! Dump results !
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!--------------!
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write(*,*)'-------------------------------------------'
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write(*,'(A35,I3)')' G0W0 energies (eV) for orbital ',p
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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)') &
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'|','#','|','e_QP (eV)','|','Z','|'
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write(*,*)'-------------------------------------------'
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do s=1,nH
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',s,'|',eGW(s)*HaToeV,'|',Z(s),'|'
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enddo
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write(*,*)'-------------------------------------------'
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write(*,*)
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if(verbose) then
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do s=1,nH
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if(Z(s) > cutoff1) then
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write(*,*)'*************************************************************'
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write(*,'(1X,A20,I3,A6,I3)')'Vector for orbital ',p,' and #',s
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write(*,'(1X,A7,F10.6,A13,F10.6,1X)')' e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s)
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write(*,*)'*************************************************************'
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write(*,'(1X,A20,1X,A20,1X,A15,1X)') &
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' Configuration ',' Coefficient ',' Weight '
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write(*,*)'*************************************************************'
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if(p <= nO) &
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write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
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' (',p,') ',cGW(1,s),cGW(1,s)**2
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if(p > nO) &
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write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') &
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' (',p,') ',cGW(1,s),cGW(1,s)**2
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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,nBas-nR
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klc = klc + 1
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if(abs(cGW(1+klc,s)) > cutoff2) &
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write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
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' (',k,',',l,') -> (',c,') ',cGW(1+klc,s),cGW(1+klc,s)**2
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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,nBas-nR
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do d=nO+1,nBas-nR
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kcd = kcd + 1
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if(abs(cGW(1+n2h1p+kcd,s)) > cutoff2) &
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write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') &
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' (',k,') -> (',c,',',d,') ',cGW(1+n2h1p+kcd,s),cGW(1+n2h1p+kcd,s)**2
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end do
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end do
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end do
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write(*,*)'*************************************************************'
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write(*,*)
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end if
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end do
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end if
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end do
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end subroutine ufG0W0_corrected
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@ -1093,6 +1093,7 @@ program QuAcK
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call cpu_time(start_ufGW)
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call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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! call ufG0W0_corrected(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call cpu_time(end_ufGW)
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t_ufGW = end_ufGW - start_ufGW
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