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https://github.com/pfloos/quack
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Antoine Marie
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86e9ee3dd6
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76
src/GF/QP_graph_GF2.f90
Normal file
76
src/GF/QP_graph_GF2.f90
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@ -0,0 +1,76 @@
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subroutine QP_graph_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2lin,ERI,eGF2)
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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,nC,nO,nV,nR,nS
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eGF2lin(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 :: SigmaC_GF2,dSigmaC_GF2
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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) :: eGF2(nBas)
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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 = eGF2lin(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 = SigmaC_GF2(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI)
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dsigC = dSigmaC_GF2(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI)
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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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eGF2(p) = w
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write(*,'(A32,F16.10)') 'Quasiparticle energy (eV) ',eGF2(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 QP_graph_GF2
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47
src/GF/SigmaC_GF2.f90
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47
src/GF/SigmaC_GF2.f90
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@ -0,0 +1,47 @@
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double precision function SigmaC_GF2(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI)
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! Compute diagonal of the correlation part of the self-energy
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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) :: p
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double precision,intent(in) :: w
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: eHF(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 :: i,j,a,b
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double precision :: eps
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SigmaC_GF2 = 0d0
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! Occupied part of the correlation self-energy
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do i=nC+1,nO
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do j=nC+1,nO
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do a=nO+1,nBas-nR
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eps = w + eHF(a) - eHF(i) - eHF(j)
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SigmaC_GF2 = SigmaC_GF2 + (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*eps/(eps**2 + eta**2)
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end do
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end do
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end do
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! Virtual part of the correlation self-energy
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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eps = w + eHF(i) - eHF(a) - eHF(b)
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SigmaC_GF2 = SigmaC_GF2 + (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*eps/(eps**2 + eta**2)
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end do
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end do
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end do
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end function SigmaC_GF2
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47
src/GF/dSigmaC_GF2.f90
Normal file
47
src/GF/dSigmaC_GF2.f90
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@ -0,0 +1,47 @@
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double precision function dSigmaC_GF2(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI)
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! Compute diagonal of the correlation part of the self-energy
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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) :: p
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double precision,intent(in) :: w
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: eHF(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 :: i,j,a,b
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double precision :: eps
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! Occupied part of the correlation self-energy
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do i=nC+1,nO
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do j=nC+1,nO
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do a=nO+1,nBas-nR
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eps = w + eHF(a) - eHF(i) - eHF(j)
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dSigmaC_GF2 = dSigmaC_GF2 - (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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end do
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end do
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end do
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! Virtual part of the correlation self-energy
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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eps = w + eHF(i) - eHF(a) - eHF(b)
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dSigmaC_GF2 = dSigmaC_GF2 - (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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end do
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end do
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end do
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end function dSigmaC_GF2
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76
src/GT/QP_graph_GT.f90
Normal file
76
src/GT/QP_graph_GT.f90
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@ -0,0 +1,76 @@
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subroutine QP_graph_GT(eta,nBas,nC,nO,nV,nR,nOO,nVV,eHF,Omega1,rho1,Omega2,rho2,eGTlin,eGT)
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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) :: Omega1(nVV)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: Omega2(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 :: SigmaC_GT,dSigmaC_GT
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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 = SigmaC_GT(p,w,eta,nBas,nC,nO,nV,nR,nOO,nVV,eHF,Omega1,rho1,Omega2,rho2)
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dsigC = dSigmaC_GT(p,w,eta,nBas,nC,nO,nV,nR,nOO,nVV,eHF,Omega1,rho1,Omega2,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 QP_graph_GT
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55
src/GT/SigmaC_GT.f90
Normal file
55
src/GT/SigmaC_GT.f90
Normal file
@ -0,0 +1,55 @@
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double precision function SigmaC_GT(p,w,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2)
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! Compute diagonal of the correlation part of the self-energy
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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) :: p
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double precision,intent(in) :: w
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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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integer,intent(in) :: nOO,nVV
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Omega1(nVV)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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! Local variables
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integer :: i,a,cd,kl
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double precision :: eps
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! Initialize
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SigmaC_GT = 0d0
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!----------------------------------------------
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! Occupied part of the T-matrix self-energy
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!----------------------------------------------
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do i=nC+1,nO
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do cd=1,nVV
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eps = w + e(i) - Omega1(cd)
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SigmaC_GT = SigmaC_GT + rho1(p,i,cd)**2*eps/(eps**2 + eta**2)
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enddo
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enddo
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write (*,*) SigmaC_GT
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!----------------------------------------------
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! Virtual part of the T-matrix self-energy
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!----------------------------------------------
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do a=nO+1,nBas-nR
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do kl=1,nOO
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eps = w + e(a) - Omega2(kl)
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SigmaC_GT = SigmaC_GT + rho2(p,a,kl)**2*eps/(eps**2 + eta**2)
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enddo
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enddo
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write (*,*) SigmaC_GT
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end function SigmaC_GT
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54
src/GT/dSigmaC_GT.f90
Normal file
54
src/GT/dSigmaC_GT.f90
Normal file
@ -0,0 +1,54 @@
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double precision function dSigmaC_GT(p,w,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2)
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! Compute diagonal of the correlation part of the self-energy
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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) :: p
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double precision,intent(in) :: w
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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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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Omega1(nVV)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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! Local variables
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integer :: i,a,cd,kl
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double precision :: eps
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! Initialize
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dSigmaC_GT = 0d0
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!----------------------------------------------
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! Occupied part of the T-matrix self-energy
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!----------------------------------------------
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do i=nC+1,nO
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do cd=1,nVV
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eps = w + e(i) - Omega1(cd)
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dSigmaC_GT = dSigmaC_GT - rho1(p,i,cd)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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enddo
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enddo
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!----------------------------------------------
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! Virtual part of the T-matrix self-energy
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!----------------------------------------------
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do a=nO+1,nBas-nR
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do kl=1,nOO
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eps = w + e(a) - Omega2(kl)
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dSigmaC_GT = dSigmaC_GT - rho2(p,a,kl)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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enddo
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enddo
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end function dSigmaC_GT
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