From cea30b737c28ec3321c5ad31df44011ee3a9ec29 Mon Sep 17 00:00:00 2001 From: pfloos Date: Sun, 21 Apr 2024 22:29:07 +0200 Subject: [PATCH] start cRHF --- src/GW/GW_plot_self_energy.f90 | 4 ++-- src/GW/RG0W0.f90 | 2 +- src/GW/ufG0W0.f90 | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/GW/GW_plot_self_energy.f90 b/src/GW/GW_plot_self_energy.f90 index f8df205..85b36da 100644 --- a/src/GW/GW_plot_self_energy.f90 +++ b/src/GW/GW_plot_self_energy.f90 @@ -43,8 +43,8 @@ subroutine GW_plot_self_energy(nBas,eta,nC,nO,nV,nR,nS,eHF,eGW,Om,rho) ! Minimum and maximum frequency values - wmin = -10d0 - wmax = +0d0 + wmin = -5d0 + wmax = +5d0 dw = (wmax - wmin)/dble(ngrid) do g=1,nGrid diff --git a/src/GW/RG0W0.f90 b/src/GW/RG0W0.f90 index e136a0f..a77cbee 100644 --- a/src/GW/RG0W0.f90 +++ b/src/GW/RG0W0.f90 @@ -154,7 +154,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA ! Cumulant expansion ! !--------------------! - call RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eHF,eGW,Z) +! call RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eHF,eGW,Z) ! Compute the RPA correlation energy diff --git a/src/GW/ufG0W0.f90 b/src/GW/ufG0W0.f90 index 43208a6..0587c0e 100644 --- a/src/GW/ufG0W0.f90 +++ b/src/GW/ufG0W0.f90 @@ -50,7 +50,7 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) double precision,parameter :: cutoff1 = 0.01d0 double precision,parameter :: cutoff2 = 0.01d0 double precision :: eF - double precision,parameter :: window = 1.5d0 + double precision,parameter :: window = 2.5d0 double precision :: start_timing,end_timing,timing