subroutine plot_GW(nBas,nC,nO,nV,nR,nS,eHF,eGW,Omega,rho) ! Dump several GW quantities for external plotting implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nBas,nC,nO,nV,nR,nS double precision,intent(in) :: eHF(nBas),eGW(nBas),Omega(nS),rho(nBas,nBas,nS) ! Local variables integer :: i,j,a,b,x,jb,g integer :: nGrid double precision :: eps,eta,wmin,wmax,dw double precision,allocatable :: w(:),SigC(:,:),Z(:,:),S(:,:) ! Infinitesimal eta = 1d-3 ! Construct grid nGrid = 1000 allocate(w(nGrid),SigC(nBas,nGrid),Z(nBas,nGrid),S(nBas,nGrid)) ! Initialize SigC(:,:) = 0d0 Z(:,:) = 0d0 ! Minimum and maximum frequency values wmin = -5d0 wmax = +5d0 dw = (wmax - wmin)/dble(ngrid) do g=1,nGrid w(g) = wmin + dble(g)*dw enddo ! Occupied part of the self-energy and renormalization factor do g=1,nGrid do x=nC+1,nBas-nR do i=nC+1,nO jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 eps = w(g) - eHF(i) + Omega(jb) SigC(x,g) = SigC(x,g) + 2d0*rho(x,i,jb)**2*eps/(eps**2 + eta**2) Z(x,g) = Z(x,g) + 2d0*rho(x,i,jb)**2/eps**2 enddo enddo enddo enddo enddo ! Virtual part of the self-energy and renormalization factor do g=1,nGrid do x=nC+1,nBas-nR do a=nO+1,nBas-nR jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 eps = w(g) - eHF(a) - Omega(jb) SigC(x,g) = SigC(x,g) + 2d0*rho(x,a,jb)**2*eps/(eps**2 + eta**2) Z(x,g) = Z(x,g) + 2d0*rho(x,a,jb)**2/eps**2 enddo enddo enddo enddo enddo Z(:,:) = 1d0/(1d0 + Z(:,:)) ! Compute spectral function do g=1,nGrid do x=nC+1,nBas-nR S(x,g) = eta/((w(g) - eHF(x) - SigC(x,g))**2 + eta**2) enddo enddo S(:,:) = S(:,:)/pi ! Dump quantities in files as a function of w open(unit=8 ,file='plot/grid.dat') open(unit=9 ,file='plot/SigC.dat') open(unit=10 ,file='plot/Z.dat') open(unit=11 ,file='plot/A.dat') do g=1,nGrid write(8 ,*) w(g)*HaToeV,(SigC(x,g)*HaToeV,x=1,nBas) write(9 ,*) w(g)*HaToeV,((w(g)-eHF(x))*HaToeV,x=1,nBas) write(10,*) w(g)*HaToeV,(Z(x,g),x=1,nBas) write(11,*) w(g)*HaToeV,(S(x,g),x=1,nBas) enddo ! Closing files close(unit=8) close(unit=9) close(unit=10) close(unit=11) end subroutine plot_GW