From baff46e4db3c0ea4c6953792148c2da65b321953 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 6 Jan 2022 22:10:53 +0100 Subject: [PATCH] regularized self-energy in UGW --- src/GW/UG0W0.f90 | 20 ++++++++++++-------- 1 file changed, 12 insertions(+), 8 deletions(-) diff --git a/src/GW/UG0W0.f90 b/src/GW/UG0W0.f90 index 9c7364d..975e754 100644 --- a/src/GW/UG0W0.f90 +++ b/src/GW/UG0W0.f90 @@ -132,21 +132,25 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) -!---------------------! -! Compute self-energy ! -!---------------------! +!------------------------------------------------! +! Compute self-energy and renormalization factor ! +!------------------------------------------------! do is=1,nspin call self_energy_exchange_diag(nBas,cHF(:,:,is),PHF(:,:,is),ERI,SigX(:,is)) end do - call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,EcGM) + if(regularize) then -!--------------------------------! -! Compute renormalization factor ! -!--------------------------------! + call unrestricted_regularized_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,EcGM) + call unrestricted_regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z) - call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z) + else + + call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,EcGM) + call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z) + + end if !-----------------------------------! ! Solve the quasi-particle equation !