mirror of
https://github.com/pfloos/quack
synced 2024-06-02 11:25:28 +02:00
91 lines
2.4 KiB
Fortran
91 lines
2.4 KiB
Fortran
subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, &
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Om1t,rho1t,Om2t,rho2t,eGTlin,eGT,Z)
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! Compute the graphical solution of the QP equation
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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) :: nOOs,nOOt
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integer,intent(in) :: nVVs,nVVt
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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) :: Om1s(nVVs),Om1t(nVVt)
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double precision,intent(in) :: rho1s(nBas,nBas,nVVs),rho1t(nBas,nBas,nVVt)
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double precision,intent(in) :: Om2s(nOOs),Om2t(nOOt)
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double precision,intent(in) :: rho2s(nBas,nBas,nOOs),rho2t(nBas,nBas,nOOt)
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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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double precision,intent(out) :: Z(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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nIt = 0
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f = 1d0
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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,nOOs,nVVs,nOOt,nVVt,eGTlin,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t)
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dSigC = GTpp_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eGTlin,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t)
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f = w - eHF(p) - SigC
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df = 1d0/(1d0 - dSigC)
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w = w - df*f
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end do
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if(nIt == maxIt) then
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eGT(p) = eGTlin(p)
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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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Z(p) = df
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write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f
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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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