From 40c36b1af39c1a9146dd33af486a677ae78b7d44 Mon Sep 17 00:00:00 2001 From: pfloos Date: Thu, 7 Sep 2023 14:15:31 +0200 Subject: [PATCH] fix print in QP search --- src/GT/GTeh_QP_graph.f90 | 12 ++++++------ src/GT/GTpp_QP_graph.f90 | 13 ++++++------- src/GW/GW_QP_graph.f90 | 12 ++++++------ 3 files changed, 18 insertions(+), 19 deletions(-) diff --git a/src/GT/GTeh_QP_graph.f90 b/src/GT/GTeh_QP_graph.f90 index 8ef55df..4f963cf 100644 --- a/src/GT/GTeh_QP_graph.f90 +++ b/src/GT/GTeh_QP_graph.f90 @@ -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 diff --git a/src/GT/GTpp_QP_graph.f90 b/src/GT/GTpp_QP_graph.f90 index 24857af..b94a780 100644 --- a/src/GT/GTpp_QP_graph.f90 +++ b/src/GT/GTpp_QP_graph.f90 @@ -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 diff --git a/src/GW/GW_QP_graph.f90 b/src/GW/GW_QP_graph.f90 index b3bc712..b4a1ff3 100644 --- a/src/GW/GW_QP_graph.f90 +++ b/src/GW/GW_QP_graph.f90 @@ -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