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@ -39,7 +39,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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double precision,parameter :: cutoff1 = 0.01d0
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double precision,parameter :: cutoff1 = 0.01d0
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double precision,parameter :: cutoff2 = 0.01d0
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double precision,parameter :: cutoff2 = 0.01d0
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double precision :: eFermi
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double precision :: eFermi
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double precision,parameter :: window = 1.5d0
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double precision,parameter :: window = 1.3d0
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double precision,allocatable :: Reigv(:,:) ! Right eigenvectors
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double precision,allocatable :: Reigv(:,:) ! Right eigenvectors
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@ -242,13 +242,13 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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if(epsGF2(s) < eFermi .and. epsGF2(s) > eFermi - window) then
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if(epsGF2(s) < eFermi .and. epsGF2(s) > eFermi - window) then
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write(*,*)'------------------------------------------------------------------------'
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write(*,*)'------------------------------------------------------------------------------'
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write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
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write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
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'Orbital',p,' and #',s,':','e_QP = ',epsGF2(s)*HaToeV,' eV and Z = ',Z(s)
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'Orbital',p,' and #',s,':','e_QP = ',epsGF2(s)*HaToeV,' eV and Z = ',Z(s)
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write(*,*)'------------------------------------------------------------------------'
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write(*,*)'------------------------------------------------------------------------------'
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write(*,'(1X,A20,1X,A20,1X,A15,1X,A20,1X)') &
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write(*,'(1X,A20,1X,A20,1X,A15,1X,A20,1X)') &
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' Configuration ',' Coefficient ',' Weight ',' Zeroth-order '
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' Configuration ',' Coefficient ',' Weight ',' Zeroth-order '
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write(*,*)'------------------------------------------------------------------------'
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write(*,*)'------------------------------------------------------------------------------'
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if(p <= nO) &
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if(p <= nO) &
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write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6,1X,F12.6)') &
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write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6,1X,F12.6)') &
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@ -265,7 +265,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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if(abs(Reigv(1+ija,s)) > cutoff2) &
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if(abs(Reigv(1+ija,s)) > cutoff2) &
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write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6,1X,F12.6)') &
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write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6,1X,F12.6)') &
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' (',i,',',j,') -> (',a,') ',Reigv(1+ija,s),Reigv(1+ija,s)**2, (epsHF(a) - epsHF(i) - epsHF(j))*HaToeV
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' (',i,',',j,') -> (',a,') ',Reigv(1+ija,s),Reigv(1+ija,s)**2, (epsHF(i) + epsHF(j) - epsHF(a))*HaToeV
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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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@ -285,7 +285,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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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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write(*,*)'------------------------------------------------------------------------'
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write(*,*)'------------------------------------------------------------------------------'
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write(*,*)
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write(*,*)
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end if ! If state s should be print
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end if ! If state s should be print
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@ -449,20 +449,20 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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if(eGW(s) < eF .and. eGW(s) > eF - window) then
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if(eGW(s) < eF .and. eGW(s) > eF - window) then
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write(*,*)'-------------------------------------------------------------'
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write(*,*)'------------------------------------------------------------------------------'
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write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
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write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
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'Orbital',p,' and #',s,':','e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s)
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'Orbital',p,' and #',s,':','e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s)
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write(*,*)'-------------------------------------------------------------'
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write(*,*)'------------------------------------------------------------------------------'
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write(*,'(1X,A20,1X,A20,1X,A15,1X)') &
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write(*,'(1X,A20,1X,A20,1X,A15,1X)') &
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' Conf. (p,ia) ',' Coefficient ',' Weight '
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' Conf. (p,ia) ',' Coefficient ',' Weight '
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write(*,*)'-------------------------------------------------------------'
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write(*,*)'------------------------------------------------------------------------------'
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if(p <= nO) &
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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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write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6,1X,F12.6)') &
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' (',p,') ',H(1,s),H(1,s)**2
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' (',p,') ',H(1,s),H(1,s)**2,-eHF(p)*HaToeV
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if(p > nO) &
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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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write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6,1X,F12.6)') &
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' (',p,') ',H(1,s),H(1,s)**2
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' (',p,') ',H(1,s),H(1,s)**2,-eHF(p)*HaToeV
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ija = 0
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ija = 0
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do i=nC+1,nO
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do i=nC+1,nO
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@ -470,8 +470,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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ija = ija + 1
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ija = ija + 1
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if(abs(H(1+ija,s)) > cutoff2) &
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if(abs(H(1+ija,s)) > cutoff2) &
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write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') &
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write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6,1X,F12.6)') &
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' (',i,',',ja,') ',H(1+ija,s),H(1+ija,s)**2
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' (',i,',',ja,') ',H(1+ija,s),H(1+ija,s)**2,(eHF(i) - Om(ja))*HaToeV
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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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@ -482,13 +482,13 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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iab = iab + 1
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iab = iab + 1
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if(abs(H(1+n2h1p+iab,s)) > cutoff2) &
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if(abs(H(1+n2h1p+iab,s)) > cutoff2) &
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write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') &
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write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6,1X,F12.6)') &
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' (',ia,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2
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' (',ia,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2,(eHF(b) + Om(ia))*HaToeV
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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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write(*,*)'-------------------------------------------------------------'
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write(*,*)'------------------------------------------------------------------------------'
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write(*,*)
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write(*,*)
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end if ! If state s should be print
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end if ! If state s should be print
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