mirror of
https://github.com/pfloos/quack
synced 2025-01-09 12:44:04 +01:00
136 lines
2.9 KiB
Fortran
136 lines
2.9 KiB
Fortran
subroutine GGW_SRG_self_energy_diag(flow,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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! Compute 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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double precision,intent(in) :: flow
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integer,intent(in) :: nOrb
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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(nOrb)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rho(nOrb,nOrb,nS)
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! Local variables
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integer :: i,j,a,b
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integer :: p
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integer :: m
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double precision :: Dpim,Dpam,Diam
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double precision :: s
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! Output variables
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double precision,intent(out) :: EcGM
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double precision,intent(out) :: SigC(nOrb)
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double precision,intent(out) :: Z(nOrb)
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!--------------------!
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! SRG flow parameter !
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!--------------------!
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s = flow
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!--------------------!
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! SRG-GW self-energy !
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!--------------------!
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SigC(:) = 0d0
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! Occupied part of the correlation self-energy
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!$OMP PARALLEL &
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!$OMP SHARED(SigC,rho,s,nS,nC,nO,nOrb,nR,e,Om) &
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!$OMP PRIVATE(m,i,p,Dpim) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do p=nC+1,nOrb-nR
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do m=1,nS
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do i=nC+1,nO
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Dpim = e(p) - e(i) + Om(m)
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SigC(p) = SigC(p) + rho(p,i,m)**2*(1d0-exp(-2d0*s*Dpim*Dpim))/Dpim
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end do
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end do
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end do
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!$OMP END DO
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!$OMP END PARALLEL
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! Virtual part of the correlation self-energy
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!$OMP PARALLEL &
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!$OMP SHARED(SigC,rho,s,nS,nC,nO,nR,nOrb,e,Om) &
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!$OMP PRIVATE(m,a,p,Dpam) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do p=nC+1,nOrb-nR
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do m=1,nS
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do a=nO+1,nOrb-nR
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Dpam = e(p) - e(a) - Om(m)
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SigC(p) = SigC(p) + rho(p,a,m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam
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end do
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end do
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end do
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!$OMP END DO
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!$OMP END PARALLEL
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!------------------------!
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! Renormalization factor !
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!------------------------!
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Z(:) = 0d0
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! Occupied part of the renormlization factor
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do p=nC+1,nOrb-nR
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do i=nC+1,nO
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do m=1,nS
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Dpim = e(p) - e(i) + Om(m)
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Z(p) = Z(p) - rho(p,i,m)**2*(1d0-exp(-2d0*s*Dpim*Dpim))/Dpim**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 renormlization factor
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do p=nC+1,nOrb-nR
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do a=nO+1,nOrb-nR
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do m=1,nS
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Dpam = e(p) - e(a) - Om(m)
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Z(p) = Z(p) - rho(p,a,m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam**2
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end do
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end do
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end do
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Z(:) = 1d0/(1d0 - Z(:))
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!-------------------------------------!
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! Galitskii-Migdal correlation energy !
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!-------------------------------------!
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EcGM = 0d0
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do i=nC+1,nO
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do a=nO+1,nOrb-nR
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do m=1,nS
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Diam = e(a) - e(i) + Om(m)
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EcGM = EcGM - rho(a,i,m)*rho(a,i,m)*(1d0-exp(-2d0*s*Diam*Diam))/Diam
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end do
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end do
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end do
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end subroutine
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