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https://github.com/pfloos/quack
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113 lines
2.6 KiB
Fortran
113 lines
2.6 KiB
Fortran
subroutine renormalization_factor(SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,Z)
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! Compute renormalization factor for GW
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: SOSEX
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: e(nBas),Omega(nS),rho(nBas,nBas,nS),rhox(nBas,nBas,nS)
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! Local variables
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integer :: i,j,a,b,x,jb
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double precision :: eps
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double precision,allocatable :: SigC(:),dSigC(:),d2SigC(:)
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double precision,external :: Z_dcgw
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! Output variables
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double precision,intent(out) :: Z(nBas)
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! Allocate
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allocate(SigC(nBas),dSigC(nBas),d2SigC(nBas))
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SigC(:) = 0d0
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dSigC(:) = 0d0
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d2SigC(:) = 0d0
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! Occupied part of the correlation self-energy
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do x=nC+1,nBas-nR
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do i=nC+1,nO
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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eps = e(x) - e(i) + Omega(jb)
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! Z(x) = Z(x) + 2d0*Z_dcgw(eps,rho(x,i,jb))
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! SigC(x) = SigC(x) + 2d0*rho(x,i,jb)**2/eps
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dSigC(x) = dSigC(x) - 2d0*rho(x,i,jb)**2/eps**2
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! d2SigC(x) = d2SigC(x) + 4d0*rho(x,i,jb)**2/eps**3
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enddo
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enddo
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enddo
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enddo
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! Virtual part of the correlation self-energy
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do x=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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eps = e(x) - e(a) - Omega(jb)
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! Z(x) = Z(x) + 2d0*Z_dcgw(eps,rho(x,a,jb))
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! SigC(x) = SigC(x) + 2d0*rho(x,a,jb)**2/eps
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dSigC(x) = dSigC(x) - 2d0*rho(x,a,jb)**2/eps**2
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! d2SigC(x) = d2SigC(x) + 4d0*rho(x,a,jb)**2/eps**3
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enddo
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enddo
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enddo
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enddo
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! SOSEX correction
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if(SOSEX) then
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! Occupied part of the correlation self-energy
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do x=nC+1,nBas-nR
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do i=nC+1,nO
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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eps = e(x) - e(i) + Omega(jb)
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dSigC(x) = dSigC(x) - (rho(x,i,jb)/eps)*(rhox(x,i,jb)/eps)
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enddo
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enddo
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enddo
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enddo
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! Virtual part of the correlation self-energy
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do x=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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eps = e(x) - e(a) - Omega(jb)
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dSigC(x) = dSigC(x) - (rho(x,a,jb)/eps)*(rhox(x,a,jb)/eps)
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enddo
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enddo
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enddo
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enddo
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endif
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! Compute renormalization factor from derivative of SigC
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Z(:) = 1d0/(1d0-dSigC(:))
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! Z(:) = 1d0 - dSigC(:) + sqrt( (1d0 - dSigC(:))**2 - 2d0*SigC(:)*d2SigC(:) )
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! Z(:) = Z(:)/(SigC(:)*d2SigC(:))
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end subroutine renormalization_factor
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