LCPQ
/
quack
mirror of https://github.com/pfloos/quack
4
1
Fork 0
Code Releases Activity

fix print in QP search

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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

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
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

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
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

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
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