subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0) ! Perform a one-shot second-order Green function calculation implicit none include 'parameters.h' ! Input variables logical,intent(in) :: linearize integer,intent(in) :: nBas integer,intent(in) :: nO integer,intent(in) :: nC integer,intent(in) :: nV integer,intent(in) :: nR double precision,intent(in) :: e0(nBas) double precision,intent(in) :: V(nBas,nBas,nBas,nBas) ! Local variables double precision :: eps double precision :: VV double precision,allocatable :: eGF2(:) double precision,allocatable :: Sig(:) double precision,allocatable :: Z(:) integer :: i,j,a,b,p ! Hello world write(*,*) write(*,*)'************************************************' write(*,*)'| One-shot second-order Green function |' write(*,*)'************************************************' write(*,*) ! Memory allocation allocate(Sig(nBas),Z(nBas),eGF2(nBas)) if(linearize) then write(*,*) '*** Quasiparticle equation will be linearized ***' write(*,*) end if ! Frequency-dependent second-order contribution Sig(:) = 0d0 Z(:) = 0d0 do p=nC+1,nBas-nR do i=nC+1,nO do j=nC+1,nO do a=nO+1,nBas-nR eps = e0(p) + e0(a) - e0(i) - e0(j) VV = (2d0*V(p,a,i,j) - V(p,a,j,i))*V(p,a,i,j) Sig(p) = Sig(p) + VV/eps Z(p) = Z(p) + VV/eps**2 end do end do end do end do do p=nC+1,nBas-nR do i=nC+1,nO do a=nO+1,nBas-nR do b=nO+1,nBas-nR eps = e0(p) + e0(i) - e0(a) - e0(b) VV = (2d0*V(p,i,a,b) - V(p,i,b,a))*V(p,i,a,b) Sig(p) = Sig(p) + VV/eps Z(p) = Z(p) + VV/eps**2 end do end do end do end do Z(:) = 1d0/(1d0 + Z(:)) if(linearize) then eGF2(:) = e0(:) + Z(:)*Sig(:) else eGF2(:) = e0(:) + Sig(:) end if ! Print results call print_G0F2(nBas,nO,e0,Sig,eGF2,Z) end subroutine G0F2