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https://github.com/pfloos/quack
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60 lines
1.6 KiB
Fortran
60 lines
1.6 KiB
Fortran
double precision function cRGF2_Im_SigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,eHF,e_cap,ERI)
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! Compute diagonal of the correlation part of the self-energy
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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) :: p
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double precision,intent(in) :: Re_w
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double precision,intent(in) :: Im_w
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: e_cap(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 :: i,j,a,b
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double precision :: eps
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double precision :: eta_tilde
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double precision :: num
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! Initialize
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cRGF2_Im_SigC = 0d0
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! Occupied part of the correlation self-energy
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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,nBas-nR
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eps = Re_w + eHF(a) - eHF(i) - eHF(j)
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eta_tilde = eta - Im_w + e_cap(i) -( e_cap(a) - e_cap(j))
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num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
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cRGF2_Im_SigC = cRGF2_Im_SigC + num*eta_tilde/(eps**2 + eta_tilde**2)
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end do
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end do
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end do
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! Virtual part of the correlation self-energy
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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=nO+1,nBas-nR
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eps = Re_w + eHF(i) - eHF(a) - eHF(b)
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num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
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eta_tilde = eta + Im_w - e_cap(a) - e_cap(b) + e_cap(i)
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cRGF2_Im_SigC = cRGF2_Im_SigC - num*eta_tilde/(eps**2 + eta_tilde**2)
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end do
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end do
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end do
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end function
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