PTEROSOR/QuAcK
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fix QP graph everywhere

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This commit is contained in:
Pierre-Francois Loos 2023-10-02 21:45:02 +02:00
parent 354afba786
commit 665f494dd5
5 changed files with 8 additions and 8 deletions
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4
input/methods
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@ -11,9 +11,9 @@
# phRPA* phRPAx* crRPA ppRPA # phRPA* phRPAx* crRPA ppRPA
F F F F F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F T F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
T T F F F F F F F F F F
# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh # G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
F F F F F F F F F F F F
# * unrestricted version available # * unrestricted version available

2
src/GF/G0F2.f90
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@ -76,7 +76,7 @@ subroutine G0F2(dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regu
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
write(*,*) write(*,*)
call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eGF,Z) call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eHF,eGF,Z)
end if end if

7
src/GF/GF2_QP_graph.f90
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@ -1,4 +1,4 @@
subroutine GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eGF,Z) subroutine GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eOld,eGF,Z)
! Compute the graphical solution of the GF2 QP equation ! Compute the graphical solution of the GF2 QP equation
@ -15,6 +15,7 @@ subroutine GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eGF,Z)
integer,intent(in) :: nR integer,intent(in) :: nR
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eGFlin(nBas) double precision,intent(in) :: eGFlin(nBas)
double precision,intent(in) :: eOld(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables ! Local variables
@ -49,8 +50,8 @@ subroutine GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eGF,Z)
nIt = nIt + 1 nIt = nIt + 1
SigC = GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI) SigC = GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI)
dSigC = GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI) dSigC = GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI)
f = w - eHF(p) - SigC f = w - eHF(p) - SigC
df = 1d0/(1d0 - dSigC) df = 1d0/(1d0 - dSigC)

2
src/GF/evGF2.f90
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@ -99,7 +99,7 @@ subroutine evGF2(dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet,tr
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
write(*,*) write(*,*)
call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eOld,eGF,Z) call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eOld,eOld,eGF,Z)
end if end if

1
src/GT/GTeh_QP_graph.f90
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@ -1,6 +1,5 @@
subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eOld,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
implicit none implicit none