PTEROSOR/QuAcK
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more clean up in QP root search

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This commit is contained in:
Pierre-Francois Loos 2023-08-24 12:14:07 +02:00
parent 7b30127e21
commit c046bc277c
4 changed files with 29 additions and 25 deletions
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4
input/methods
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@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
T F 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 T F F
# * unrestricted version available # * unrestricted version available

17
src/GT/GTeh_QP_graph.f90
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@ -41,11 +41,11 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z)
! Run Newton's algorithm to find the root ! Run Newton's algorithm to find the root
do p=nC+1,nBas-nR write(*,*)'------------------------------------'
write(*,'(A5,1X,A3,1X,A15,1X,A10)') 'Orb.','It.','e_GTeh (eV)','Z'
write(*,*)'------------------------------------'
write(*,*) '-----------------' do p=nC+1,nBas-nR
write(*,'(A10,I3)') 'Orbital ',p
write(*,*) '-----------------'
w = eGTlin(p) w = eGTlin(p)
nIt = 0 nIt = 0
@ -66,19 +66,20 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z)
if(nIt == maxIt) then if(nIt == maxIt) then
eGT(p) = eGTlin(p) eGT(p) = eGTlin(p)
write(*,*) 'Newton root search has not converged!' write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGT(p)*HaToeV,Z(p),'Cvg Failed!'
else else
eGT(p) = w eGT(p) = w
Z(p) = df Z(p) = df
write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6)') p,nIt,eGT(p)*HaToeV,Z(p)
write(*,'(A32,F16.10)') 'Quasiparticle energy (eV) ',eGT(p)*HaToeV
write(*,*)
end if end if
end do end do
write(*,*)'------------------------------------'
write(*,*)
end subroutine end subroutine

19
src/GT/GTpp_QP_graph.f90
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@ -46,11 +46,12 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s
! Run Newton's algorithm to find the root ! Run Newton's algorithm to find the root
do p=nC+1,nBas-nR
write(*,*) '-----------------' write(*,*)'------------------------------------'
write(*,'(A10,I3)') 'Orbital ',p write(*,'(A5,1X,A3,1X,A15,1X,A10)') 'Orb.','It.','e_GTpp (eV)','Z'
write(*,*) '-----------------' write(*,*)'------------------------------------'
do p=nC+1,nBas-nR
w = eGTlin(p) w = eGTlin(p)
nIt = 0 nIt = 0
@ -71,20 +72,20 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s
if(nIt == maxIt) then if(nIt == maxIt) then
eGT(p) = eGTlin(p) eGT(p) = eGTlin(p)
write(*,*) 'Newton root search has not converged!' write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGT(p)*HaToeV,Z(p),'Cvg Failed!'
else else
eGT(p) = w eGT(p) = w
Z(p) = df Z(p) = df
write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6)') p,nIt,eGT(p)*HaToeV,Z(p)
write(*,'(A32,F16.10)') 'Quasiparticle energy (eV) ',eGT(p)*HaToeV
write(*,*)
end if end if
end do end do
write(*,*)'------------------------------------'
write(*,*)
end subroutine end subroutine

14
src/GW/GW_QP_graph.f90
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@ -39,6 +39,10 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
! Run Newton's algorithm to find the root ! Run Newton's algorithm to find the root
write(*,*)'------------------------------------'
write(*,'(A5,1X,A3,1X,A15,1X,A10)') 'Orb.','It.','e_GW (eV)','Z'
write(*,*)'------------------------------------'
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
w = eGWlin(p) w = eGWlin(p)
@ -60,23 +64,21 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
if(nIt == maxIt) then if(nIt == maxIt) then
write(*,*) 'Newton root search has not converged!'
eGW(p) = eGWlin(p) eGW(p) = eGWlin(p)
write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGW(p)*HaToeV,Z(p),'Cvg Failed!'
else else
eGW(p) = w eGW(p) = w
Z(p) = df Z(p) = df
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(*,'(I5,1X,I3,1X,F15.9,1X,F10.6)') p,nIt,eGW(p)*HaToeV,Z(p)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end if end if
end do end do
write(*,*)'------------------------------------'
write(*,*)
end subroutine end subroutine