mirror of
https://github.com/pfloos/quack
synced 2024-06-02 11:25:28 +02:00
80 lines
2.2 KiB
Fortran
80 lines
2.2 KiB
Fortran
subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOO,nVV,eHF,Om1,rho1,Om2,rho2,eGTlin,eGT)
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implicit none
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include 'parameters.h'
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! Iput 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) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: eta
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: Om1(nVV)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: Om2(nOO)
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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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double precision,intent(in) :: eGTlin(nBas)
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! Local variables
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integer :: p
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integer :: nIt
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integer,parameter :: maxIt = 64
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double precision,parameter :: thresh = 1d-6
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double precision,external :: GTpp_SigC,GTpp_dSigC
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double precision :: sigC,dsigC
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double precision :: f,df
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double precision :: w
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! Output variables
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double precision,intent(out) :: eGT(nBas)
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sigC = 0d0
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dsigC = 0d0
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! Run Newton's algorithm to find the root
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do p=nC+1,nBas-nR
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write(*,*) '-----------------'
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write(*,'(A10,I3)') 'Orbital ',p
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write(*,*) '-----------------'
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w = eGTlin(p)
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write(*,*) 'HERE', eGTlin(p), eHF(p)
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nIt = 0
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f = 1d0
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write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,f
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do while (abs(f) > thresh .and. nIt < maxIt)
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nIt = nIt + 1
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sigC = GTpp_SigC(p,w,eta,nBas,nC,nO,nV,nR,nOO,nVV,eHF,Om1,rho1,Om2,rho2)
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dsigC = GTpp_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nOO,nVV,eHF,Om1,rho1,Om2,rho2)
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write (*,*) sigC
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f = w - eHF(p) - sigC
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df = 1d0 - dsigC
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w = w - f/df
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write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,f,sigC
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end do
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if(nIt == maxIt) then
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write(*,*) 'Newton root search has not converged!'
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else
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eGT(p) = w
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write(*,'(A32,F16.10)') 'Quasiparticle energy (eV) ',eGT(p)*HaToeV
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write(*,*)
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end if
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end do
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end subroutine
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