mirror of https://github.com/pfloos/quack
79 lines
2.0 KiB
Fortran
79 lines
2.0 KiB
Fortran
subroutine GGF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eOld,eGF,Z)
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! Compute the graphical solution of the GF2 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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double precision,intent(in) :: eta
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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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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eGFlin(nBas)
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double precision,intent(in) :: eOld(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,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 :: GGF2_SigC,GGF2_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) :: eGF(nBas)
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double precision,intent(out) :: Z(nBas)
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! Run Newton's algorithm to find the root
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write(*,*)'-----------------------------------------------------'
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write(*,'(A5,1X,A3,1X,A15,1X,A15,1X,A10)') 'Orb.','It.','e_GFlin (eV)','e_GF (eV)','Z'
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write(*,*)'-----------------------------------------------------'
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do p=nC+1,nBas-nR
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w = eGFlin(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 = GGF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI)
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dSigC = GGF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI)
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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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eGF(p) = eGFlin(p)
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write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGFlin(p)*HaToeV,eGF(p)*HaToeV,Z(p),'Cvg Failed!'
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else
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eGF(p) = w
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Z(p) = df
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write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6)') p,nIt,eGFlin(p)*HaToeV,eGF(p)*HaToeV,Z(p)
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end if
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end do
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end subroutine
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