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https://github.com/pfloos/quack
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114 lines
2.4 KiB
Fortran
114 lines
2.4 KiB
Fortran
subroutine plot_GW(nBas,nC,nO,nV,nR,nS,eHF,eGW,Omega,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,nC,nO,nV,nR,nS
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double precision,intent(in) :: eHF(nBas),eGW(nBas),Omega(nS),rho(nBas,nBas,nS)
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! Local variables
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integer :: i,j,a,b,x,jb,g
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integer :: nGrid
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double precision :: eps,eta,wmin,wmax,dw
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double precision,allocatable :: w(:),SigC(:,:),Z(:,:),S(:,:)
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! Infinitesimal
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eta = 1d-3
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! Construct grid
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nGrid = 1000
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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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enddo
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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 x=nC+1,nBas-nR
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do i=nC+1,nO
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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eps = w(g) - eHF(i) + Omega(jb)
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SigC(x,g) = SigC(x,g) + 2d0*rho(x,i,jb)**2*eps/(eps**2 + eta**2)
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Z(x,g) = Z(x,g) + 2d0*rho(x,i,jb)**2/eps**2
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enddo
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enddo
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enddo
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enddo
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enddo
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! Virtual part of the self-energy and renormalization factor
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do g=1,nGrid
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do x=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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eps = w(g) - eHF(a) - Omega(jb)
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SigC(x,g) = SigC(x,g) + 2d0*rho(x,a,jb)**2*eps/(eps**2 + eta**2)
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Z(x,g) = Z(x,g) + 2d0*rho(x,a,jb)**2/eps**2
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enddo
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enddo
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enddo
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enddo
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enddo
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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 x=nC+1,nBas-nR
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S(x,g) = eta/((w(g) - eHF(x) - SigC(x,g))**2 + eta**2)
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enddo
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enddo
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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='plot/grid.dat')
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open(unit=9 ,file='plot/SigC.dat')
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open(unit=10 ,file='plot/Z.dat')
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open(unit=11 ,file='plot/A.dat')
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do g=1,nGrid
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write(8 ,*) w(g)*HaToeV,(SigC(x,g)*HaToeV,x=1,nBas)
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write(9 ,*) w(g)*HaToeV,((w(g)-eHF(x))*HaToeV,x=1,nBas)
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write(10,*) w(g)*HaToeV,(Z(x,g),x=1,nBas)
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write(11,*) w(g)*HaToeV,(S(x,g),x=1,nBas)
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enddo
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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 plot_GW
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