mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
fix print in QP search
This commit is contained in:
parent
c8c95ff439
commit
40c36b1af3
@ -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
|
||||
|
||||
write(*,*)'------------------------------------'
|
||||
write(*,'(A5,1X,A3,1X,A15,1X,A10)') 'Orb.','It.','e_GTeh (eV)','Z'
|
||||
write(*,*)'------------------------------------'
|
||||
write(*,*)'-----------------------------------------------------'
|
||||
write(*,'(A5,1X,A3,1X,A15,1X,A15,1X,A10)') 'Orb.','It.','e_GTehlin (eV)','e_GTehlin (eV)','Z'
|
||||
write(*,*)'-----------------------------------------------------'
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
eGT(p) = w
|
||||
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 do
|
||||
|
||||
write(*,*)'------------------------------------'
|
||||
write(*,*)'-----------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine
|
||||
|
@ -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
|
||||
|
||||
|
||||
write(*,*)'------------------------------------'
|
||||
write(*,'(A5,1X,A3,1X,A15,1X,A10)') 'Orb.','It.','e_GTpp (eV)','Z'
|
||||
write(*,*)'------------------------------------'
|
||||
write(*,*)'-----------------------------------------------------'
|
||||
write(*,'(A5,1X,A3,1X,A15,1X,A15,1X,A10)') 'Orb.','It.','e_GTpplin (eV)','e_GTpplin (eV)','Z'
|
||||
write(*,*)'-----------------------------------------------------'
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
eGT(p) = w
|
||||
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 do
|
||||
|
||||
write(*,*)'------------------------------------'
|
||||
write(*,*)'-----------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine
|
||||
|
@ -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
|
||||
|
||||
write(*,*)'------------------------------------'
|
||||
write(*,'(A5,1X,A3,1X,A15,1X,A10)') 'Orb.','It.','e_GW (eV)','Z'
|
||||
write(*,*)'------------------------------------'
|
||||
write(*,*)'-----------------------------------------------------'
|
||||
write(*,'(A5,1X,A3,1X,A15,1X,A15,1X,A10)') 'Orb.','It.','e_GWlin (eV)','e_GW (eV)','Z'
|
||||
write(*,*)'-----------------------------------------------------'
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
eGW(p) = w
|
||||
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 do
|
||||
|
||||
write(*,*)'------------------------------------'
|
||||
write(*,*)'-----------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine
|
||||
|
Loading…
Reference in New Issue
Block a user