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https://github.com/pfloos/quack
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64 lines
1.5 KiB
Fortran
64 lines
1.5 KiB
Fortran
subroutine renormalization_factor_Tmatrix_so(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z)
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! Compute renormalization factor of the T-matrix 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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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR
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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Omega1(nVV)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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! Local variables
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integer :: i,j,k,l,a,b,c,d,p,cd,kl
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double precision :: eps
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! Output variables
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double precision,intent(out) :: Z(nBas)
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! Initialize
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Z(:) = 0d0
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!----------------------------------------------
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! T-matrix renormalization factor in the spinorbital basis
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!----------------------------------------------
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! Occupied part of the T-matrix self-energy
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do cd=1,nVV
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eps = e(p) + e(i) - Omega1(cd)
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Z(p) = Z(p) + (rho1(p,i,cd)/eps)**2
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enddo
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enddo
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enddo
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! Virtual part of the T-matrix self-energy
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do p=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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do kl=1,nOO
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eps = e(p) + e(a) - Omega2(kl)
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Z(p) = Z(p) + (rho2(p,a,kl)/eps)**2
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enddo
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enddo
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enddo
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! Compute renormalization factor from derivative of SigT
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Z(:) = 1d0/(1d0 + Z(:))
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end subroutine renormalization_factor_Tmatrix_so
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