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https://github.com/pfloos/quack
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fix root search in GTpp and plot routine
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@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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T F F F F F
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F F F F F F
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# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
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F F F T F F
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T F F F F F
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# * unrestricted version available
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@ -197,6 +197,9 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
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end if
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call GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, &
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Om1t,rho1t,Om2t,rho2t)
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!----------------------------------------------
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! Dump results
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!----------------------------------------------
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@ -1,5 +1,6 @@
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subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,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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@ -67,8 +68,8 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z)
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if(nIt == maxIt) then
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write(*,*) 'Newton root search has not converged!'
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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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@ -1,10 +1,13 @@
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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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! Iput variables
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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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@ -23,6 +26,7 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s
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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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@ -41,6 +45,7 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s
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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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@ -48,23 +53,21 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s
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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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nIt = nIt + 1
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SigC = GTpp_SigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,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,eHF,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 - f/df
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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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write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f
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write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f
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end do
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@ -80,6 +83,7 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s
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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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102
src/GT/GTpp_plot_self_energy.f90
Normal file
102
src/GT/GTpp_plot_self_energy.f90
Normal file
@ -0,0 +1,102 @@
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subroutine GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, &
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Om1t,rho1t,Om2t,rho2t)
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! Dump several GTpp 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
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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) :: eGT(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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! Local variables
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integer :: p,g
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integer :: nGrid
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double precision :: wmin,wmax,dw
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double precision,external :: GTpp_SigC,GTpp_dSigC
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double precision,allocatable :: w(:)
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: S(:,:)
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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 p=nC+1,nBas-nR
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SigC(p,g) = GTpp_SigC(p,w(g),eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eGT,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t)
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Z(p,g) = GTpp_dSigC(p,w(g),eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eGT,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t)
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end do
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end do
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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 p=nC+1,nBas-nR
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S(p,g) = eta/((w(g) - eHF(p) - SigC(p,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='GTpp_SigC.dat')
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open(unit=9 ,file='GTpp_freq.dat')
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open(unit=10 ,file='GTpp_Z.dat')
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open(unit=11 ,file='GTpp_A.dat')
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do g=1,nGrid
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write(8 ,*) w(g)*HaToeV,(SigC(p,g)*HaToeV,p=nC+1,nBas-nR)
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write(9 ,*) w(g)*HaToeV,((w(g)-eHF(p))*HaToeV,p=nC+1,nBas-nR)
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write(10,*) w(g)*HaToeV,(Z(p,g),p=nC+1,nBas-nR)
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write(11,*) w(g)*HaToeV,(S(p,g),p=nC+1,nBas-nR)
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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
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