diff --git a/input/methods b/input/methods index cbab5bc..fd7a88f 100644 --- a/input/methods +++ b/input/methods @@ -7,7 +7,7 @@ # CIS TDHF ADC F F F # GF2 GF3 - T F + T T # G0W0 evGW qsGW T F F # MCMP2 diff --git a/src/QuAcK/GF3_diag.f90 b/src/QuAcK/GF3_diag.f90 index 6f5b7cd..67ad523 100644 --- a/src/QuAcK/GF3_diag.f90 +++ b/src/QuAcK/GF3_diag.f90 @@ -453,6 +453,10 @@ Conv = maxval(abs(eGF3 - eOld)) + ! Print results + + call print_GF3(nBas,nO,nSCF,Conv,e0,Z,eGF3) + ! DIIS extrapolation n_diis = min(n_diis+1,max_diis) @@ -464,10 +468,6 @@ eOld(:) = eGF3(:) - ! Print results - - call print_GF3(nBas,nO,nSCF,Conv,e0,Z,eGF3) - ! Increment nSCF = nSCF + 1