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fix print in QP search

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This commit is contained in:
Pierre-Francois Loos 2023-09-07 14:15:31 +02:00
parent c8c95ff439
commit 40c36b1af3
3 changed files with 18 additions and 19 deletions
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12
src/GT/GTeh_QP_graph.f90
View File

@ -41,9 +41,9 @@ 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
write(*,*)'------------------------------------' write(*,*)'-----------------------------------------------------'
write(*,'(A5,1X,A3,1X,A15,1X,A10)') 'Orb.','It.','e_GTeh (eV)','Z' write(*,'(A5,1X,A3,1X,A15,1X,A15,1X,A10)') 'Orb.','It.','e_GTehlin (eV)','e_GTehlin (eV)','Z'
write(*,*)'------------------------------------' write(*,*)'-----------------------------------------------------'
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
@ -66,20 +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(*,'(I5,1X,I3,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGT(p)*HaToeV,Z(p),'Cvg Failed!' write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGTlin(p)*HaToeV,eGT(p)*HaToeV,Z(p),'Cvg Failed!'
else else
eGT(p) = w eGT(p) = w
Z(p) = df Z(p) = df
write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6)') p,nIt,eGT(p)*HaToeV,Z(p) write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6)') p,nIt,eGTlin(p)*HaToeV,eGT(p)*HaToeV,Z(p)
end if end if
end do end do
write(*,*)'------------------------------------' write(*,*)'-----------------------------------------------------'
write(*,*) write(*,*)
end subroutine end subroutine

13
src/GT/GTpp_QP_graph.f90
View File

@ -46,10 +46,9 @@ 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
write(*,*)'-----------------------------------------------------'
write(*,*)'------------------------------------' write(*,'(A5,1X,A3,1X,A15,1X,A15,1X,A10)') 'Orb.','It.','e_GTpplin (eV)','e_GTpplin (eV)','Z'
write(*,'(A5,1X,A3,1X,A15,1X,A10)') 'Orb.','It.','e_GTpp (eV)','Z' write(*,*)'-----------------------------------------------------'
write(*,*)'------------------------------------'
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
@ -72,20 +71,20 @@ 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(*,'(I5,1X,I3,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGT(p)*HaToeV,Z(p),'Cvg Failed!' write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGTlin(p)*HaToeV,eGT(p)*HaToeV,Z(p),'Cvg Failed!'
else else
eGT(p) = w eGT(p) = w
Z(p) = df Z(p) = df
write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6)') p,nIt,eGT(p)*HaToeV,Z(p) write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6)') p,nIt,eGTlin(p)*HaToeV,eGT(p)*HaToeV,Z(p)
end if end if
end do end do
write(*,*)'------------------------------------' write(*,*)'-----------------------------------------------------'
write(*,*) write(*,*)
end subroutine end subroutine

12
src/GW/GW_QP_graph.f90
View File

@ -39,9 +39,9 @@ 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(*,*)'-----------------------------------------------------'
write(*,'(A5,1X,A3,1X,A15,1X,A10)') 'Orb.','It.','e_GW (eV)','Z' write(*,'(A5,1X,A3,1X,A15,1X,A15,1X,A10)') 'Orb.','It.','e_GWlin (eV)','e_GW (eV)','Z'
write(*,*)'------------------------------------' write(*,*)'-----------------------------------------------------'
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
@ -65,20 +65,20 @@ 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
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!' write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGWlin(p)*HaToeV,eGW(p)*HaToeV,Z(p),'Cvg Failed!'
else else
eGW(p) = w eGW(p) = w
Z(p) = df Z(p) = df
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,F15.9,1X,F10.6)') p,nIt,eGWlin(p)*HaToeV,eGW(p)*HaToeV,Z(p)
end if end if
end do end do
write(*,*)'------------------------------------' write(*,*)'-----------------------------------------------------'
write(*,*) write(*,*)
end subroutine end subroutine