2019-10-20 08:18:58 +02:00
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subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e, &
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Omega1s,rho1s,Omega2s,rho2s,Omega1t,rho1t,Omega2t,rho2t, &
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SigT)
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2019-10-06 22:35:36 +02:00
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! Compute diagonal of the correlation part 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
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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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2019-10-20 08:18:58 +02:00
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integer,intent(in) :: nOOs,nOOt
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integer,intent(in) :: nVVs,nVVt
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2019-10-06 22:35:36 +02:00
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double precision,intent(in) :: e(nBas)
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2019-10-20 08:18:58 +02:00
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double precision,intent(in) :: Omega1s(nVVs),Omega1t(nVVt)
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2020-03-14 23:00:44 +01:00
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double precision,intent(in) :: rho1s(nBas,nO,nVVs),rho1t(nBas,nO,nVVt)
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2019-10-20 08:18:58 +02:00
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double precision,intent(in) :: Omega2s(nOOs),Omega2t(nOOt)
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2020-03-14 23:00:44 +01:00
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double precision,intent(in) :: rho2s(nBas,nV,nOOs),rho2t(nBas,nV,nOOt)
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2019-10-06 22:35:36 +02:00
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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) :: SigT(nBas)
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! Initialize
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2019-10-17 22:07:41 +02:00
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SigT(:) = 0d0
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2019-10-06 22:35:36 +02:00
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2019-10-20 08:18:58 +02:00
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!----------------------------------------------
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! Singlet part of the T-matrix self-energy
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!----------------------------------------------
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! Occupied part of the T-matrix self-energy
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2019-10-06 22:35:36 +02:00
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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2020-03-14 23:00:44 +01:00
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do cd=1,nVVs
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eps = e(p) + e(i) - Omega1s(cd)
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SigT(p) = SigT(p) + 2d0*rho1s(p,i,cd)**2/eps
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2019-10-06 22:35:36 +02:00
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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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2020-03-14 23:00:44 +01:00
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do a=1,nV-nR
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do kl=1,nOOs
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eps = e(p) + e(nO+a) - Omega2s(kl)
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SigT(p) = SigT(p) + 2d0*rho2s(p,a,kl)**2/eps
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2019-10-20 08:18:58 +02:00
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enddo
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enddo
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enddo
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!----------------------------------------------
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! Triplet part of the T-matrix self-energy
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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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2020-03-14 23:00:44 +01:00
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do cd=1,nVVt
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eps = e(p) + e(i) - Omega1t(cd)
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SigT(p) = SigT(p) + 2d0*rho1t(p,i,cd)**2/eps
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2019-10-20 08:18:58 +02:00
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enddo
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enddo
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enddo
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2020-03-14 23:00:44 +01:00
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! Virtual part of the T-matrix self-energy
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2019-10-20 08:18:58 +02:00
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do p=nC+1,nBas-nR
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2020-03-14 23:00:44 +01:00
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do a=1,nV-nR
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do kl=1,nOOt
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eps = e(p) + e(nO+a) - Omega2t(kl)
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SigT(p) = SigT(p) + 2d0*rho2t(p,a,kl)**2/eps
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2019-10-06 22:35:36 +02:00
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enddo
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enddo
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enddo
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end subroutine self_energy_Tmatrix_diag
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