mirror of https://github.com/pfloos/quack
102 lines
2.3 KiB
Fortran
102 lines
2.3 KiB
Fortran
subroutine GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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! Dump several GW quantities for external plotting
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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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) :: eHF(nBas)
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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double precision :: eta
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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,allocatable :: w(:)
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: S(:,:)
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! Broadening parameter
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eta = 0.01d0
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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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! Initialize
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SigC(:,:) = 0d0
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Z(:,:) = 0d0
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! Minimum and maximum frequency values
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wmin = -5d0
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wmax = +5d0
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dw = (wmax - wmin)/dble(ngrid)
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do g=1,nGrid
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w(g) = wmin + dble(g)*dw
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end do
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! Occupied part of the self-energy and renormalization factor
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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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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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end do
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Z(:,:) = 1d0/(1d0 + Z(:,:))
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! Compute spectral function
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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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end do
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end do
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S(:,:) = S(:,:)/pi
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! Dump quantities in files as a function of w
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open(unit=8 ,file='GW_SigC.dat')
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open(unit=9 ,file='GW_freq.dat')
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open(unit=10 ,file='GW_Z.dat')
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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(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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end do
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! Closing files
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close(unit=8)
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close(unit=9)
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close(unit=10)
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close(unit=11)
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end subroutine
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