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https://github.com/pfloos/quack
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74 lines
1.7 KiB
Fortran
74 lines
1.7 KiB
Fortran
subroutine renormalization_factor_SOSEX(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
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! Compute renormalization factor for the SOSEX version of GW
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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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integer,intent(in) :: nS
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Omega(nS,nspin)
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double precision,intent(in) :: rho(nBas,nBas,nS,nspin)
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! Local variables
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integer :: ispin
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integer :: i,j,a,b,p,jb
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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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! Occupied part of the correlation 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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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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do ispin=1,nspin
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eps = e(p) - e(i) + Omega(jb,ispin)
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Z(p) = Z(p) - 2d0*rho(p,i,jb,ispin)**2*(eps/(eps**2 + eta**2))**2
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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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end do
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! Virtual part of the correlation 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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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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do ispin=1,nspin
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eps = e(p) - e(a) - Omega(jb,ispin)
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Z(p) = Z(p) - 2d0*rho(p,a,jb,ispin)**2*(eps/(eps**2 + eta**2))**2
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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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end do
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! Compute renormalization factor from derivative of SigC
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Z(:) = 1d0/(1d0 - Z(:))
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end subroutine renormalization_factor_SOSEX
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