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Antoine Marie 2025-03-27 10:07:36 +01:00
parent 3ddb7802a3
commit b3178e8a08
1 changed files with 22 additions and 26 deletions
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48
src/Parquet/GParquet.f90
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@ -9,8 +9,8 @@ subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
logical :: linearize = .true.
logical :: TDA = .true.
logical :: print_phLR = .true.
logical :: print_ppLR = .true.
logical :: print_phLR = .false.
logical :: print_ppLR = .false.
! Input variables
@ -287,29 +287,6 @@ subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
write(*,*) '----------------------------------------'
write(*,*)
!--------------------!
! DIIS extrapolation !
!--------------------!
! err( 1:nS ) = eh_Om(:) - old_eh_Om(:)
! err( nS+1:nS+nVV ) = ee_Om(:) - old_ee_Om(:)
! err(nVV+nS+1:nS+nVV+nOO) = hh_Om(:) - old_hh_Om(:)
! Om( 1:nS ) = eh_Om(:)
! Om( nS+1:nS+nVV ) = ee_Om(:)
! Om(nVV+nS+1:nS+nVV+nOO) = hh_Om(:)
! if(max_diis > 1) then
! n_diis = min(n_diis+1,max_diis)
! call DIIS_extrapolation(rcond,nS+nOO+nVV,nS+nOO+nVV,n_diis,err_diis,Om_diis,err,Om)
! end if
! eh_Om(:) = Om( 1:nS )
! ee_Om(:) = Om( nS+1:nS+nVV )
! hh_Om(:) = Om(nVV+nS+1:nS+nVV+nOO)
!----------!
! Updating !
!----------!
@ -384,7 +361,7 @@ subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for pp reducible kernel =',t,' seconds'
write(*,*)
! alpha = 0.1d0
! alpha = 0.05d0
! eh_Phi(:,:,:,:) = alpha * eh_Phi(:,:,:,:) + (1d0 - alpha) * old_eh_Phi(:,:,:,:)
! pp_Phi(:,:,:,:) = alpha * pp_Phi(:,:,:,:) + (1d0 - alpha) * old_pp_Phi(:,:,:,:)
@ -401,6 +378,25 @@ subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
! DIIS extrapolation !
!--------------------!
! err( 1:nS ) = eh_Om(:) - old_eh_Om(:)
! err( nS+1:nS+nVV ) = ee_Om(:) - old_ee_Om(:)
! err(nVV+nS+1:nS+nVV+nOO) = hh_Om(:) - old_hh_Om(:)
! Om( 1:nS ) = eh_Om(:)
! Om( nS+1:nS+nVV ) = ee_Om(:)
! Om(nVV+nS+1:nS+nVV+nOO) = hh_Om(:)
! if(max_diis > 1) then
! n_diis = min(n_diis+1,max_diis)
! call DIIS_extrapolation(rcond,nS+nOO+nVV,nS+nOO+nVV,n_diis,err_diis,Om_diis,err,Om)
! end if
! eh_Om(:) = Om( 1:nS )
! ee_Om(:) = Om( nS+1:nS+nVV )
! hh_Om(:) = Om(nVV+nS+1:nS+nVV+nOO)
write(*,*) '----------------------------------------'
write(*,*) ' Two-body (kernel) convergence '
write(*,*) '----------------------------------------'