diff --git a/src/GW/complex_evRGW.f90 b/src/GW/complex_evRGW.f90 index 8fdc7c6..cc20933 100644 --- a/src/GW/complex_evRGW.f90 +++ b/src/GW/complex_evRGW.f90 @@ -147,10 +147,10 @@ subroutine complex_evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,d call complex_RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY,rho) ! Compute correlation part of the self-energy - + ! Implement here the srg version if(doSRG) .. complex_RGW_SRG_self_energy_diag call complex_RGW_self_energy_diag(eta,nBas,nOrb,nC,nO,nV,nR,nS,Re_eGW,Im_eGW,Om,rho,& EcGM,Re_SigC,Im_SigC,Re_Z,Im_Z) - + ! Solve the quasi-particle equation if(linearize) then @@ -160,7 +160,7 @@ subroutine complex_evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,d Re_eGW(:) = Re_eHF(:) + Re_SigC(:) Im_eGW(:) = Im_eHF(:) + Im_SigC(:) - eGW = cmplx(Re_eGW + Im_eGW,kind=8) + eGW = cmplx(Re_eGW,Im_eGW,kind=8) else write(*,*) ' *** Quasiparticle energies obtained by root search *** ' @@ -169,7 +169,7 @@ subroutine complex_evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,d call complex_RGW_QP_graph(doSRG,eta,flow,nOrb,nC,nO,nV,nR,nS,Re_eHF,Im_eHF,Om,& rho,Re_eOld,Im_eOld,Re_eOld,Im_eOld,Re_eGW,Im_eGW,Re_Z,Im_Z) - eGW = cmplx(Re_eGW + Im_eGW,kind=8) + eGW = cmplx(Re_eGW,Im_eGW,kind=8) end if ! Convergence criteria