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regularized self-energy in UGW

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Pierre-Francois Loos 2022-01-06 22:10:53 +01:00
parent c21864c34c
commit baff46e4db
1 changed files with 12 additions and 8 deletions
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20
src/GW/UG0W0.f90
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@ -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) 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 do is=1,nspin
call self_energy_exchange_diag(nBas,cHF(:,:,is),PHF(:,:,is),ERI,SigX(:,is)) call self_energy_exchange_diag(nBas,cHF(:,:,is),PHF(:,:,is),ERI,SigX(:,is))
end do 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
!--------------------------------! call unrestricted_regularized_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,EcGM)
! Compute renormalization factor ! 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 ! ! Solve the quasi-particle equation !