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https://github.com/pfloos/quack
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fix length line problem
This commit is contained in:
Pierre-Francois Loos
parent
c429748320
commit
d2462ce185
@ -1,4 +1,4 @@
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subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Unfold G0F02
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! Unfold G0F02
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@ -18,7 +18,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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double precision,intent(in) :: ENuc
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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) :: ERHF
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: epsHF(nBas)
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double precision,intent(in) :: eHF(nBas)
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! Local variables
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! Local variables
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@ -32,7 +32,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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integer :: n2h1p,n2p1h,nH
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integer :: n2h1p,n2p1h,nH
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double precision,external :: Kronecker_delta
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double precision,external :: Kronecker_delta
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double precision,allocatable :: H(:,:)
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double precision,allocatable :: H(:,:)
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double precision,allocatable :: epsGF2(:)
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double precision,allocatable :: eGF(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: Z(:)
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logical :: verbose = .true.
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logical :: verbose = .true.
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@ -63,9 +63,9 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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! Memory allocation
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! Memory allocation
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allocate(H(nH,nH),epsGF2(nH),Z(nH),Reigv(nH,nH))
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allocate(H(nH,nH),eGF(nH),Z(nH),Reigv(nH,nH))
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eFermi = 0.5d0*(epsHF(nO) + epsHF(nO+1))
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eFermi = 0.5d0*(eHF(nO) + eHF(nO+1))
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!-------------------------!
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!-------------------------!
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! Main loop over orbitals !
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! Main loop over orbitals !
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@ -94,7 +94,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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! "Block" e !
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! "Block" e !
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!-----------!
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!-----------!
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H(1,1) = epsHF(p)
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H(1,1) = eHF(p)
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!-------------!
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!-------------!
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! Block V2h1p !
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! Block V2h1p !
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@ -147,7 +147,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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klc = klc + 1
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klc = klc + 1
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H(1+ija,1+klc) &
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H(1+ija,1+klc) &
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= (epsHF(i) + epsHF(j) - epsHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c)*Kronecker_delta(i,k)
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= (eHF(i) + eHF(j) - eHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c)*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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@ -174,7 +174,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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kcd = kcd + 1
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kcd = kcd + 1
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H(1+n2h1p+iab,1+n2h1p+kcd) &
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H(1+n2h1p+iab,1+n2h1p+kcd) &
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= (epsHF(a) + epsHF(b) - epsHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c)*Kronecker_delta(b,d)
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= (eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,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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@ -197,7 +197,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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call wall_time(start_timing)
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call wall_time(start_timing)
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call diagonalize_general_matrix(nH,H,epsGF2,Reigv)
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call diagonalize_general_matrix(nH,H,eGF,Reigv)
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call wall_time(end_timing)
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call wall_time(end_timing)
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@ -226,10 +226,10 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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write(*,*)'-------------------------------------------'
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write(*,*)'-------------------------------------------'
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do s=1,nH
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do s=1,nH
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if(epsGF2(s) < eFermi .and. epsGF2(s) > eFermi - window) then
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if(eGF(s) < eFermi .and. eGF(s) > eFermi - window) then
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! if(Z(s) > cutoff1) then
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! if(Z(s) > cutoff1) then
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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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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',s,'|',epsGF2(s)*HaToeV,'|',Z(s),'|'
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'|',s,'|',eGF(s)*HaToeV,'|',Z(s),'|'
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end if
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end if
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end do
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end do
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@ -240,11 +240,11 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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do s=1,nH
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do s=1,nH
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if(epsGF2(s) < eFermi .and. epsGF2(s) > eFermi - window) then
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if(eGF(s) < eFermi .and. eGF(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 = ',eGF(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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@ -252,10 +252,10 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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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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' (',p,') ',Reigv(1,s),Reigv(1,s)**2,-epsHF(p)*HaToeV
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' (',p,') ',Reigv(1,s),Reigv(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)') &
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' (',p,') ',Reigv(1,s),Reigv(1,s)**2,-epsHF(p)*HaToeV
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' (',p,') ',Reigv(1,s),Reigv(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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@ -265,7 +265,8 @@ 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(i) + epsHF(j) - epsHF(a))*HaToeV
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' (',i,',',j,') -> (',a,') ',Reigv(1+ija,s),Reigv(1+ija,s)**2, &
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(eHF(i) + eHF(j) - eHF(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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@ -279,7 +280,8 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
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if(abs(Reigv(1+n2h1p+iab,s)) > cutoff2) &
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if(abs(Reigv(1+n2h1p+iab,s)) > cutoff2) &
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write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6,1X,F12.6)') &
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write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6,1X,F12.6)') &
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' (',i,') -> (',a,',',b,') ',Reigv(1+n2h1p+iab,s),Reigv(1+n2h1p+iab,s)**2, (epsHF(a) + epsHF(b) - epsHF(i))*HaToeV
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' (',i,') -> (',a,',',b,') ',Reigv(1+n2h1p+iab,s),Reigv(1+n2h1p+iab,s)**2, &
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(eHF(a) + eHF(b) - eHF(i))*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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