diff --git a/input/methods b/input/methods index b5d2871..4582490 100644 --- a/input/methods +++ b/input/methods @@ -9,6 +9,6 @@ # GF2 GF3 F F # G0W0 evGW qsGW - F T F + T F F # MCMP2 F diff --git a/src/QuAcK/qsGW.f90 b/src/QuAcK/qsGW.f90 index c6bb49b..4f3421b 100644 --- a/src/QuAcK/qsGW.f90 +++ b/src/QuAcK/qsGW.f90 @@ -260,7 +260,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani EcBSE(ispin) = 0d0 call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, & - rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin)) + rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin)) call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin)) call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &