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GW spectal function
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@ -24,9 +24,9 @@ subroutine GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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integer :: p,g
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integer :: nGrid
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double precision :: wmin,wmax,dw
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double precision,external :: GW_SigC,GW_dSigC
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double precision,external :: GW_SigC,GW_ImSigC,GW_dSigC
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double precision,allocatable :: w(:)
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: ReSigC(:,:),ImSigC(:,:)
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: S(:,:)
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@ -37,11 +37,12 @@ subroutine GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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! Construct grid
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nGrid = 5000
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allocate(w(nGrid),SigC(nBas,nGrid),Z(nBas,nGrid),S(nBas,nGrid))
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allocate(w(nGrid),ReSigC(nBas,nGrid),ImSigC(nBas,nGrid),Z(nBas,nGrid),S(nBas,nGrid))
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! Initialize
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SigC(:,:) = 0d0
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ReSigC(:,:) = 0d0
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ImSigC(:,:) = 0d0
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Z(:,:) = 0d0
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! Minimum and maximum frequency values
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@ -59,7 +60,8 @@ subroutine GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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do g=1,nGrid
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do p=nC+1,nBas-nR
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SigC(p,g) = GW_SigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
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ReSigC(p,g) = GW_SigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
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ImSigC(p,g) = GW_ImSigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
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Z(p,g) = GW_dSigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
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end do
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@ -71,7 +73,7 @@ subroutine GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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do g=1,nGrid
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do p=nC+1,nBas-nR
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S(p,g) = eta/((w(g) - eHF(p) - SigC(p,g))**2 + eta**2)
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S(p,g) = abs(ImSigC(p,g))/((w(g) - eHF(p) - ReSigC(p,g))**2 + ImSigC(p,g)**2)
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end do
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end do
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@ -85,7 +87,7 @@ subroutine GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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open(unit=11 ,file='GW_A.dat')
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do g=1,nGrid
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write(8 ,*) w(g)*HaToeV,(SigC(p,g)*HaToeV,p=nC+1,nBas-nR)
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write(8 ,*) w(g)*HaToeV,(ReSigC(p,g)*HaToeV,p=nC+1,nBas-nR)
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write(9 ,*) w(g)*HaToeV,((w(g)-eHF(p))*HaToeV,p=nC+1,nBas-nR)
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write(10,*) w(g)*HaToeV,(Z(p,g),p=nC+1,nBas-nR)
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write(11,*) w(g)*HaToeV,(S(p,g),p=nC+1,nBas-nR)
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