From 9f7a9f5c21e734e1c07cb0f612dd4a0164753864 Mon Sep 17 00:00:00 2001 From: pfloos Date: Thu, 24 Aug 2023 11:18:12 +0200 Subject: [PATCH] fix plot mistake --- src/GF/GF2_QP_graph.f90 | 10 +++++----- src/GT/G0T0eh.f90 | 2 +- src/GT/GTeh_QP_graph.f90 | 11 +++++------ src/GT/GTpp_QP_graph.f90 | 15 +++++++-------- src/GW/G0W0.f90 | 2 +- src/GW/GW_QP_graph.f90 | 10 +++++----- 6 files changed, 24 insertions(+), 26 deletions(-) diff --git a/src/GF/GF2_QP_graph.f90 b/src/GF/GF2_QP_graph.f90 index aa39c77..bccd0a6 100644 --- a/src/GF/GF2_QP_graph.f90 +++ b/src/GF/GF2_QP_graph.f90 @@ -19,7 +19,7 @@ subroutine GF2_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,ERI,eGF,Z) integer,parameter :: maxIt = 64 double precision,parameter :: thresh = 1d-6 double precision,external :: GF2_SigC,GF2_dSigC - double precision :: sigC,dsigC + double precision :: SigC,dSigC double precision :: f,df double precision :: w @@ -45,10 +45,10 @@ subroutine GF2_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,ERI,eGF,Z) nIt = nIt + 1 - sigC = GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) - dsigC = GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) - f = w - eHF(p) - sigC - df = 1d0/(1d0 - dsigC) + SigC = GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) + dSigC = GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) + f = w - eHF(p) - SigC + df = 1d0/(1d0 - dSigC) w = w - df*f diff --git a/src/GT/G0T0eh.f90 b/src/GT/G0T0eh.f90 index 5074e0b..5de9200 100644 --- a/src/GT/G0T0eh.f90 +++ b/src/GT/G0T0eh.f90 @@ -149,7 +149,7 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE, end if - call GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR) + call GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rhoL,rhoR) ! Compute the RPA correlation energy based on the G0T0eh quasiparticle energies diff --git a/src/GT/GTeh_QP_graph.f90 b/src/GT/GTeh_QP_graph.f90 index 5a64ae3..4e22971 100644 --- a/src/GT/GTeh_QP_graph.f90 +++ b/src/GT/GTeh_QP_graph.f90 @@ -29,7 +29,7 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z) integer,parameter :: maxIt = 64 double precision,parameter :: thresh = 1d-6 double precision,external :: GTeh_SigC,GTeh_dSigC - double precision :: sigC,dsigC + double precision :: SigC,dSigC double precision :: f,df double precision :: w @@ -55,11 +55,10 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z) nIt = nIt + 1 - sigC = GTeh_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGTlin,Om,rhoL,rhoR) - dsigC = GTeh_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGTlin,Om,rhoL,rhoR) - f = w - eHF(p) - sigC - df = 1d0/(1d0 - dsigC) - + SigC = GTeh_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGTlin,Om,rhoL,rhoR) + dSigC = GTeh_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGTlin,Om,rhoL,rhoR) + f = w - eHF(p) - SigC + df = 1d0/(1d0 - dSigC) w = w - df*f write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f diff --git a/src/GT/GTpp_QP_graph.f90 b/src/GT/GTpp_QP_graph.f90 index ffa0368..13aa90b 100644 --- a/src/GT/GTpp_QP_graph.f90 +++ b/src/GT/GTpp_QP_graph.f90 @@ -28,7 +28,7 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s integer,parameter :: maxIt = 64 double precision,parameter :: thresh = 1d-6 double precision,external :: GTpp_SigC,GTpp_dSigC - double precision :: sigC,dsigC + double precision :: SigC,dSigC double precision :: f,df double precision :: w @@ -37,8 +37,8 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s double precision,intent(out) :: eGT(nBas) double precision,intent(out) :: Z(nBas) - sigC = 0d0 - dsigC = 0d0 + SigC = 0d0 + dSigC = 0d0 ! Run Newton's algorithm to find the root do p=nC+1,nBas-nR @@ -57,11 +57,10 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s nIt = nIt + 1 - sigC = GTpp_SigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t) - dsigC = GTpp_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t) - write (*,*) sigC - f = w - eHF(p) - sigC - df = 1d0/(1d0 - dsigC) + SigC = GTpp_SigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t) + dSigC = GTpp_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t) + f = w - eHF(p) - SigC + df = 1d0/(1d0 - dSigC) w = w - f/df diff --git a/src/GW/G0W0.f90 b/src/GW/G0W0.f90 index 9fcadb3..6827e01 100644 --- a/src/GW/G0W0.f90 +++ b/src/GW/G0W0.f90 @@ -140,7 +140,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT end if - call GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho) + call GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho) ! Compute the RPA correlation energy diff --git a/src/GW/GW_QP_graph.f90 b/src/GW/GW_QP_graph.f90 index c37a872..7a6ce42 100644 --- a/src/GW/GW_QP_graph.f90 +++ b/src/GW/GW_QP_graph.f90 @@ -28,7 +28,7 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z) integer,parameter :: maxIt = 64 double precision,parameter :: thresh = 1d-6 double precision,external :: GW_SigC,GW_dSigC - double precision :: sigC,dsigC + double precision :: SigC,dSigC double precision :: f,df double precision :: w @@ -54,10 +54,10 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z) nIt = nIt + 1 - sigC = GW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGWlin,Om,rho) - dsigC = GW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGWlin,Om,rho) - f = w - eHF(p) - sigC - df = 1d0/(1d0 - dsigC) + SigC = GW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGWlin,Om,rho) + dSigC = GW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGWlin,Om,rho) + f = w - eHF(p) - SigC + df = 1d0/(1d0 - dSigC) w = w - df*f