diff --git a/src/Parquet/GParquet.f90 b/src/Parquet/GParquet.f90 index b4cc1e6..597ef24 100644 --- a/src/Parquet/GParquet.f90 +++ b/src/Parquet/GParquet.f90 @@ -211,7 +211,7 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i call phGLR_A(.false.,nOrb,nC,nO,nV,nR,nS,1d0,eOld,ERI,Aph) if(.not.TDAeh) call phGLR_B(.false.,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) - if(n_it_2b == 1) then + if(n_it_1b == 1 .and. n_it_2b == 1) then eh_Gam_A(:,:) = 0d0 eh_Gam_B(:,:) = 0d0 @@ -270,7 +270,7 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i call ppGLR_C(nOrb,nC,nO,nV,nR,nVV,1d0,eOld,ERI,Cpp) call ppGLR_D(nOrb,nC,nO,nV,nR,nOO,1d0,eOld,ERI,Dpp) - if(n_it_2b == 1) then + if(n_it_1b == 1 .and. n_it_2b == 1) then pp_Gam_B(:,:) = 0d0 pp_Gam_C(:,:) = 0d0 diff --git a/src/Parquet/RParquet.f90 b/src/Parquet/RParquet.f90 index 212e0b3..1b51201 100644 --- a/src/Parquet/RParquet.f90 +++ b/src/Parquet/RParquet.f90 @@ -208,7 +208,7 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i call phRLR_A(ispin,.false.,nOrb,nC,nO,nV,nR,nS,1d0,eOld,ERI,Aph) if(.not.TDAeh) call phRLR_B(ispin,.false.,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) - if(n_it_2b == 1) then + if(n_it_1b == 1 .and. n_it_2b == 1) then eh_sing_Gam_A(:,:) = 0d0 eh_sing_Gam_B(:,:) = 0d0 @@ -260,7 +260,7 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i call phRLR_A(ispin,.false.,nOrb,nC,nO,nV,nR,nS,1d0,eOld,ERI,Aph) if(.not.TDAeh) call phRLR_B(ispin,.false.,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) - if(n_it_2b == 1) then + if(n_it_1b == 1 .and. n_it_2b == 1) then eh_trip_Gam_A(:,:) = 0d0 eh_trip_Gam_B(:,:) = 0d0 @@ -315,7 +315,7 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVs,1d0,eOld,ERI,Cpp) call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOs,1d0,eOld,ERI,Dpp) - if(n_it_2b == 1) then + if(n_it_1b == 1 .and. n_it_2b == 1) then pp_sing_Gam_B(:,:) = 0d0 pp_sing_Gam_C(:,:) = 0d0 @@ -375,7 +375,7 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVt,1d0,eOld,ERI,Cpp) call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOt,1d0,eOld,ERI,Dpp) - if(n_it_2b == 1) then + if(n_it_1b == 1 .and. n_it_2b == 1) then pp_trip_Gam_B(:,:) = 0d0 pp_trip_Gam_C(:,:) = 0d0 @@ -409,16 +409,6 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i deallocate(Bpp,Cpp,Dpp,pp_trip_Gam_B,pp_trip_Gam_C,pp_trip_Gam_D) -! write(*,*) '----------------------------------------' -! write(*,*) ' Two-body (eigenvalue) convergence ' -! write(*,*) '----------------------------------------' -! write(*,'(1X,A30,F10.6)')'Error for density channel = ',err_eig_eh_sing -! write(*,'(1X,A30,F10.6)')'Error for magnetic channel = ',err_eig_eh_trip -! write(*,'(1X,A30,F10.6)')'Error for singlet channel = ',max(err_eig_ee_sing,err_eig_hh_sing) -! write(*,'(1X,A30,F10.6)')'Error for triplet channel = ',max(err_eig_ee_trip,err_eig_hh_trip) -! write(*,*) '----------------------------------------' -! write(*,*) - !----------! ! Updating ! !----------! @@ -565,17 +555,6 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i ! DIIS extrapolation ! !--------------------! - -! write(*,*) '----------------------------------------' -! write(*,*) ' Two-body (kernel) convergence ' -! write(*,*) '----------------------------------------' -! write(*,'(1X,A30,F10.6)')'Error for singlet eh channel = ',err_eh_sing -! write(*,'(1X,A30,F10.6)')'Error for triplet eh channel = ',err_eh_trip -! write(*,'(1X,A30,F10.6)')'Error for singlet pp channel = ',err_pp_sing -! write(*,'(1X,A30,F10.6)')'Error for triplet pp channel = ',err_pp_trip -! write(*,*) '----------------------------------------' -! write(*,*) - write(*,*) '------------------------------------------------------' write(*,*) ' Two-body (frequency/kernel) convergence ' write(*,*) '------------------------------------------------------'