subroutine GW_plot_self_energy(nBas,eta,nC,nO,nV,nR,nS,eHF,eGW,Om,rho) ! Dump several GW quantities for external plotting implicit none include 'parameters.h' ! Input variables double precision,intent(in) :: eta integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nS double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: Om(nS) double precision,intent(in) :: rho(nBas,nBas,nS) ! Local variables integer :: p,g integer :: nGrid double precision :: wmin,wmax,dw double precision,external :: GW_ReSigC,GW_ImSigC,GW_RedSigC double precision,allocatable :: w(:) double precision,allocatable :: ReSigC(:,:),ImSigC(:,:) double precision,allocatable :: Z(:,:) double precision,allocatable :: A(:,:) ! Construct grid nGrid = 5000 allocate(w(nGrid),ReSigC(nBas,nGrid),ImSigC(nBas,nGrid),Z(nBas,nGrid),A(nBas,nGrid)) ! Initialize ReSigC(:,:) = 0d0 ImSigC(:,:) = 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 end do ! Occupied part of the self-energy and renormalization factor do g=1,nGrid do p=nC+1,nBas-nR ReSigC(p,g) = GW_ReSigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho) ImSigC(p,g) = GW_ImSigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho) Z(p,g) = GW_RedSigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho) end do end do Z(:,:) = 1d0/(1d0 + Z(:,:)) ! Compute spectral function do g=1,nGrid do p=nC+1,nBas-nR A(p,g) = abs(ImSigC(p,g))/((w(g) - eHF(p) - ReSigC(p,g))**2 + ImSigC(p,g)**2) end do end do A(:,:) = A(:,:)/pi ! Dump quantities in files as a function of w open(unit=8 ,file='GW_SigC.dat') open(unit=9 ,file='GW_freq.dat') open(unit=10 ,file='GW_Z.dat') open(unit=11 ,file='GW_A.dat') do g=1,nGrid write(8 ,*) w(g)*HaToeV,(ReSigC(p,g)*HaToeV,p=nC+1,nBas-nR) write(9 ,*) w(g)*HaToeV,((w(g)-eHF(p))*HaToeV,p=nC+1,nBas-nR) write(10,*) w(g)*HaToeV,(Z(p,g),p=nC+1,nBas-nR) write(11,*) w(g)*HaToeV,(A(p,g),p=nC+1,nBas-nR) end do ! Closing files close(unit=8) close(unit=9) close(unit=10) close(unit=11) end subroutine