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https://github.com/pfloos/quack
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fix QP graph everywhere
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354afba786
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@ -11,9 +11,9 @@
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# phRPA* phRPAx* crRPA ppRPA
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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T F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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T T 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 F F F
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# * unrestricted version available
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@ -76,7 +76,7 @@ subroutine G0F2(dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regu
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write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
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write(*,*)
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call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eGF,Z)
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call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eHF,eGF,Z)
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end if
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@ -1,4 +1,4 @@
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subroutine GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eGF,Z)
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subroutine GF2_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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@ -15,6 +15,7 @@ subroutine GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eGF,Z)
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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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@ -49,8 +50,8 @@ subroutine GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eGF,Z)
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nIt = nIt + 1
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SigC = GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
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dSigC = GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
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SigC = GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI)
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dSigC = GF2_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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@ -99,7 +99,7 @@ subroutine evGF2(dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet,tr
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write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
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write(*,*)
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call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eOld,eGF,Z)
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call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eOld,eOld,eGF,Z)
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end if
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@ -1,6 +1,5 @@
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subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eOld,eGT,Z)
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! Compute the graphical solution of the QP equation
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implicit none
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