From 7b30127e21525e5facf71d9a49178d9fa22c29d5 Mon Sep 17 00:00:00 2001 From: pfloos Date: Thu, 24 Aug 2023 11:57:19 +0200 Subject: [PATCH] fix plot mistake --- input/methods | 4 ++-- src/GT/GTeh_QP_graph.f90 | 4 +--- src/GT/GTpp_QP_graph.f90 | 4 +--- src/GW/GW_QP_graph.f90 | 13 +++++-------- 4 files changed, 9 insertions(+), 16 deletions(-) diff --git a/input/methods b/input/methods index 91124e8..7b17615 100644 --- a/input/methods +++ b/input/methods @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW - F F F F F F + T F F F F F # G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh - T F F F F F + F F F F F F # * unrestricted version available diff --git a/src/GT/GTeh_QP_graph.f90 b/src/GT/GTeh_QP_graph.f90 index 4db7b04..c982962 100644 --- a/src/GT/GTeh_QP_graph.f90 +++ b/src/GT/GTeh_QP_graph.f90 @@ -50,7 +50,6 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z) w = eGTlin(p) nIt = 0 f = 1d0 - write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,f do while (abs(f) > thresh .and. nIt < maxIt) @@ -62,8 +61,6 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z) df = 1d0/(1d0 - dSigC) w = w - df*f - write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f - end do if(nIt == maxIt) then @@ -76,6 +73,7 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z) eGT(p) = w Z(p) = df + write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f write(*,'(A32,F16.10)') 'Quasiparticle energy (eV) ',eGT(p)*HaToeV write(*,*) diff --git a/src/GT/GTpp_QP_graph.f90 b/src/GT/GTpp_QP_graph.f90 index a5dc219..5866b23 100644 --- a/src/GT/GTpp_QP_graph.f90 +++ b/src/GT/GTpp_QP_graph.f90 @@ -55,7 +55,6 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s w = eGTlin(p) nIt = 0 f = 1d0 - write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,f do while (abs(f) > thresh .and. nIt < maxIt) @@ -67,8 +66,6 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s df = 1d0/(1d0 - dSigC) w = w - df*f - write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f - end do if(nIt == maxIt) then @@ -81,6 +78,7 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s eGT(p) = w Z(p) = df + write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f write(*,'(A32,F16.10)') 'Quasiparticle energy (eV) ',eGT(p)*HaToeV write(*,*) diff --git a/src/GW/GW_QP_graph.f90 b/src/GW/GW_QP_graph.f90 index 7a6ce42..34d29e0 100644 --- a/src/GW/GW_QP_graph.f90 +++ b/src/GW/GW_QP_graph.f90 @@ -41,14 +41,9 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z) do p=nC+1,nBas-nR - write(*,*) '-----------------' - write(*,'(A10,I3)') 'Orbital ',p - write(*,*) '-----------------' - w = eGWlin(p) nIt = 0 f = 1d0 - write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,f do while (abs(f) > thresh .and. nIt < maxIt) @@ -60,8 +55,6 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z) df = 1d0/(1d0 - dSigC) w = w - df*f - - write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f end do @@ -75,7 +68,11 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z) eGW(p) = w Z(p) = df - write(*,'(A32,F16.10)') 'Quasiparticle energy (eV) ',eGW(p)*HaToeV + + 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(*,*)'-------------------------------------------------------------------------------' write(*,*) end if