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fix QP graph everywhere

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This commit is contained in:
Pierre-Francois Loos 2023-10-02 21:41:37 +02:00
parent cf3b2cba58
commit 354afba786
7 changed files with 13 additions and 11 deletions
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2
src/GT/G0T0eh.f90
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@ -148,7 +148,7 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
write(*,*) write(*,*)
call GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z) call GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eHF,eGT,Z)
end if end if

2
src/GT/G0T0pp.f90
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@ -195,7 +195,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
write(*,*) write(*,*)
call GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, & call GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, &
Om1t,rho1t,Om2t,rho2t,eGTlin,eGT,Z) Om1t,rho1t,Om2t,rho2t,eGTlin,eHF,eGT,Z)
end if end if

7
src/GT/GTeh_QP_graph.f90
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@ -1,4 +1,4 @@
subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z) subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eOld,eGT,Z)
! Compute the graphical solution of the QP equation ! Compute the graphical solution of the QP equation
@ -22,6 +22,7 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z)
double precision,intent(in) :: rhoR(nBas,nBas,nS) double precision,intent(in) :: rhoR(nBas,nBas,nS)
double precision,intent(in) :: eGTlin(nBas) double precision,intent(in) :: eGTlin(nBas)
double precision,intent(in) :: eOld(nBas)
! Local variables ! Local variables
@ -55,8 +56,8 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z)
nIt = nIt + 1 nIt = nIt + 1
SigC = GTeh_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGTlin,Om,rhoL,rhoR) SigC = GTeh_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eOld,Om,rhoL,rhoR)
dSigC = GTeh_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGTlin,Om,rhoL,rhoR) dSigC = GTeh_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eOld,Om,rhoL,rhoR)
f = w - eHF(p) - SigC f = w - eHF(p) - SigC
df = 1d0/(1d0 - dSigC) df = 1d0/(1d0 - dSigC)
w = w - df*f w = w - df*f

7
src/GT/GTpp_QP_graph.f90
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@ -1,5 +1,5 @@
subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, & subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, &
Om1t,rho1t,Om2t,rho2t,eGTlin,eGT,Z) Om1t,rho1t,Om2t,rho2t,eGTlin,eOld,eGT,Z)
! Compute the graphical solution of the QP equation ! Compute the graphical solution of the QP equation
@ -24,6 +24,7 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s
double precision,intent(in) :: rho2s(nBas,nBas,nOOs),rho2t(nBas,nBas,nOOt) double precision,intent(in) :: rho2s(nBas,nBas,nOOs),rho2t(nBas,nBas,nOOt)
double precision,intent(in) :: eGTlin(nBas) double precision,intent(in) :: eGTlin(nBas)
double precision,intent(in) :: eOld(nBas)
! Local variables ! Local variables
@ -60,8 +61,8 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s
nIt = nIt + 1 nIt = nIt + 1
SigC = GTpp_SigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eGTlin,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t) SigC = GTpp_SigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eOld,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t)
dSigC = GTpp_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eGTlin,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t) dSigC = GTpp_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eOld,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t)
f = w - eHF(p) - SigC f = w - eHF(p) - SigC
df = 1d0/(1d0 - dSigC) df = 1d0/(1d0 - dSigC)
w = w - df*f w = w - df*f

2
src/GT/evGTeh.f90
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@ -153,7 +153,7 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
write(*,*) write(*,*)
call GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eOld,eGT,Z) call GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eOld,eOld,eGT,Z)
end if end if

2
src/GT/evGTpp.f90
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@ -210,7 +210,7 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
write(*,*) write(*,*)
call GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, & call GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, &
Om1t,rho1t,Om2t,rho2t,eOld,eGT,Z) Om1t,rho1t,Om2t,rho2t,eOld,eOld,eGT,Z)
end if end if

2
src/GW/GW_QP_graph.f90
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@ -20,6 +20,7 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eOld,eGW,Z)
double precision,intent(in) :: rho(nBas,nBas,nS) double precision,intent(in) :: rho(nBas,nBas,nS)
double precision,intent(in) :: eGWlin(nBas) double precision,intent(in) :: eGWlin(nBas)
double precision,intent(in) :: eOld(nBas)
! Local variables ! Local variables
@ -34,7 +35,6 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eOld,eGW,Z)
! Output variables ! Output variables
double precision,intent(out) :: eOld(nBas)
double precision,intent(out) :: eGW(nBas) double precision,intent(out) :: eGW(nBas)
double precision,intent(out) :: Z(nBas) double precision,intent(out) :: Z(nBas)