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quack
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fix plot mistake

This commit is contained in:
Pierre-Francois Loos 2023-08-24 11:57:19 +02:00
parent e19e870805
commit 7b30127e21
4 changed files with 9 additions and 16 deletions
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4
input/methods
View File

@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F F F F F F
T F F F F F
# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
T F F F F F
F F F F F F
# * unrestricted version available

4
src/GT/GTeh_QP_graph.f90
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@ -50,7 +50,6 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z)
w = eGTlin(p)
nIt = 0
f = 1d0
write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,f
do while (abs(f) > thresh .and. nIt < maxIt)
@ -62,8 +61,6 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z)
df = 1d0/(1d0 - dSigC)
w = w - df*f
write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f
end do
if(nIt == maxIt) then
@ -76,6 +73,7 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z)
eGT(p) = w
Z(p) = df
write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f
write(*,'(A32,F16.10)') 'Quasiparticle energy (eV) ',eGT(p)*HaToeV
write(*,*)

4
src/GT/GTpp_QP_graph.f90
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@ -55,7 +55,6 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s
w = eGTlin(p)
nIt = 0
f = 1d0
write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,f
do while (abs(f) > thresh .and. nIt < maxIt)
@ -67,8 +66,6 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s
df = 1d0/(1d0 - dSigC)
w = w - df*f
write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f
end do
if(nIt == maxIt) then
@ -81,6 +78,7 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s
eGT(p) = w
Z(p) = df
write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f
write(*,'(A32,F16.10)') 'Quasiparticle energy (eV) ',eGT(p)*HaToeV
write(*,*)

13
src/GW/GW_QP_graph.f90
View File

@ -41,14 +41,9 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
do p=nC+1,nBas-nR
write(*,*) '-----------------'
write(*,'(A10,I3)') 'Orbital ',p
write(*,*) '-----------------'
w = eGWlin(p)
nIt = 0
f = 1d0
write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,f
do while (abs(f) > thresh .and. nIt < maxIt)
@ -60,8 +55,6 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
df = 1d0/(1d0 - dSigC)
w = w - df*f
write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f
end do
@ -75,7 +68,11 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
eGW(p) = w
Z(p) = df
write(*,'(A32,F16.10)') 'Quasiparticle energy (eV) ',eGW(p)*HaToeV
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(A5,1X,A3,1X,A15,1X,A10)') 'Orb.','It.','e_QP (eV)','Z'
write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6)') p,nIt,eGW(p)*HaToeV,Z(p)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end if