mirror of
https://github.com/pfloos/quack
synced 2025-04-01 06:21:37 +02:00
to be done -> rho vs Gam
This commit is contained in:
Pierre-Francois Loos
parent
9b15b34e4a
commit
5a8afe1739
@ -152,9 +152,9 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
|
||||
call wall_time(start_1b)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------'
|
||||
write(*,'(1X,A30,1X,I4)') 'One-body iteration number ',n_it_1b
|
||||
write(*,*)'-------------------------------------'
|
||||
write(*,*)'====================================='
|
||||
write(*,'(1X,A30,1X,I4)') 'One-body iteration #',n_it_1b
|
||||
write(*,*)'====================================='
|
||||
write(*,*)
|
||||
|
||||
!-----------------------------------------!
|
||||
@ -167,18 +167,18 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
|
||||
call wall_time(start_2b)
|
||||
|
||||
!TODO add some timers everywhere
|
||||
write(*,*)' -----------------------------------'
|
||||
write(*,*)' Two-Body iteration number ',n_it_2b
|
||||
write(*,*)' -----------------------------------'
|
||||
write(*,*)' ***********************************'
|
||||
write(*,'(1X,A30,1X,I4)') 'Two-body iteration #',n_it_2b
|
||||
write(*,*)' ***********************************'
|
||||
write(*,*)
|
||||
|
||||
!-----------------!
|
||||
! Density channel !
|
||||
!-----------------!
|
||||
|
||||
write(*,*)' -------------------------------'
|
||||
write(*,*)' | Diagonalizing singlet ehBSE |'
|
||||
write(*,*)' -------------------------------'
|
||||
write(*,*)' -------------------------------'
|
||||
write(*,*)' | Diagonalizing singlet ehBSE |'
|
||||
write(*,*)' -------------------------------'
|
||||
write(*,*)
|
||||
|
||||
allocate(Aph(nS,nS),Bph(nS,nS),eh_sing_Om(nS),sing_XpY(nS,nS),sing_XmY(nS,nS),eh_sing_Gam_A(nS,nS),eh_sing_Gam_B(nS,nS))
|
||||
@ -221,7 +221,7 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
|
||||
call wall_time(end_t)
|
||||
|
||||
t = end_t - start_t
|
||||
write(*,'(A50,1X,F9.3,A8)') 'Wall time for singlet phBSE problem =',t,' seconds'
|
||||
write(*,'(A50,1X,F9.3,A8)') 'Wall time for singlet phBSE =',t,' seconds'
|
||||
write(*,*)
|
||||
|
||||
if(print_phLR) call print_excitation_energies('phBSE@Parquet','singlet',nS,eh_sing_Om)
|
||||
@ -234,9 +234,9 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
|
||||
! Magnetic channel !
|
||||
!------------------!
|
||||
|
||||
write(*,*)' -------------------------------'
|
||||
write(*,*)' | Diagonalizing triplet ehBSE |'
|
||||
write(*,*)' -------------------------------'
|
||||
write(*,*)' -------------------------------'
|
||||
write(*,*)' | Diagonalizing triplet ehBSE |'
|
||||
write(*,*)' -------------------------------'
|
||||
write(*,*)
|
||||
|
||||
allocate(Aph(nS,nS),Bph(nS,nS),eh_trip_Om(nS),trip_XpY(nS,nS),trip_XmY(nS,nS),eh_trip_Gam_A(nS,nS),eh_trip_Gam_B(nS,nS))
|
||||
@ -279,7 +279,7 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
|
||||
call wall_time(end_t)
|
||||
t = end_t - start_t
|
||||
|
||||
write(*,'(A50,1X,F9.3,A8)') 'Wall time for triplet phBSE problem =',t,' seconds'
|
||||
write(*,'(A50,1X,F9.3,A8)') 'Wall time for triplet phBSE =',t,' seconds'
|
||||
write(*,*)
|
||||
|
||||
if(print_phLR) call print_excitation_energies('phBSE@Parquet','triplet',nS,eh_trip_Om)
|
||||
@ -292,9 +292,9 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
|
||||
! Singlet channel !
|
||||
!-----------------!
|
||||
|
||||
write(*,*)' -------------------------------'
|
||||
write(*,*)' | Diagonalizing singlet ppBSE |'
|
||||
write(*,*)' -------------------------------'
|
||||
write(*,*)' -------------------------------'
|
||||
write(*,*)' | Diagonalizing singlet ppBSE |'
|
||||
write(*,*)' -------------------------------'
|
||||
write(*,*)
|
||||
|
||||
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs), &
|
||||
@ -335,7 +335,7 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
|
||||
call wall_time(end_t)
|
||||
t = end_t - start_t
|
||||
|
||||
write(*,'(A50,1X,F9.3,A8)') 'Wall time for singlet ppBSE problem =',t,' seconds'
|
||||
write(*,'(A50,1X,F9.3,A8)') 'Wall time for singlet ppBSE =',t,' seconds'
|
||||
write(*,*)
|
||||
|
||||
if(print_ppLR) call print_excitation_energies('ppBSE@Parquet','2p (singlets)',nVVs,ee_sing_Om)
|
||||
@ -350,9 +350,9 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
|
||||
! Triplet channel !
|
||||
!-----------------!
|
||||
|
||||
write(*,*)' |-----------------------------|'
|
||||
write(*,*)' | Diagonalizing triplet ppBSE |'
|
||||
write(*,*)' |-----------------------------|'
|
||||
write(*,*)' -------------------------------'
|
||||
write(*,*)' | Diagonalizing triplet ppBSE |'
|
||||
write(*,*)' -------------------------------'
|
||||
write(*,*)
|
||||
|
||||
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt), &
|
||||
@ -394,7 +394,8 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
|
||||
call wall_time(end_t)
|
||||
t = end_t - start_t
|
||||
|
||||
write(*,'(A50,1X,F9.3,A8)') 'Wall time for triplet ppBSE problem =',t,' seconds'
|
||||
write(*,'(A50,1X,F9.3,A8)') 'Wall time for triplet ppBSE =',t,' seconds'
|
||||
write(*,*)
|
||||
|
||||
if(print_ppLR) call print_excitation_energies('ppBSE@Parquet','2p (triplets)',nVVt,ee_trip_Om)
|
||||
if(print_ppLR) call print_excitation_energies('ppBSE@Parquet','2h (triplets)',nOOt,hh_trip_Om)
|
||||
@ -404,11 +405,14 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
|
||||
|
||||
deallocate(Bpp,Cpp,Dpp,pp_trip_Gam_B,pp_trip_Gam_C,pp_trip_Gam_D)
|
||||
|
||||
write(*,*)
|
||||
write(*,*) '----------------------------------------'
|
||||
write(*,*) ' Two-body convergence '
|
||||
write(*,*) '----------------------------------------'
|
||||
write(*,'(1X,A30,F10.6)')'Error for density channel = ', err_eh_sing
|
||||
write(*,'(1X,A30,F10.6)')'Error for magnetic channel = ',err_eh_trip
|
||||
write(*,'(1X,A30,F10.6)')'Error for singlet channel = ', max(err_ee_sing,err_hh_sing)
|
||||
write(*,'(1X,A30,F10.6)')'Error for triplet channel = ', max(err_ee_trip,err_hh_trip)
|
||||
write(*,'(1X,A30,F10.6)')'Error for singlet channel = ',max(err_ee_sing,err_hh_sing)
|
||||
write(*,'(1X,A30,F10.6)')'Error for triplet channel = ',max(err_ee_trip,err_hh_trip)
|
||||
write(*,*) '----------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
!----------!
|
||||
@ -422,6 +426,74 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
|
||||
old_ee_trip_Om(:) = ee_trip_Om(:)
|
||||
old_hh_trip_Om(:) = hh_trip_Om(:)
|
||||
|
||||
!----------------------------!
|
||||
! Compute screened integrals !
|
||||
!----------------------------!
|
||||
|
||||
! Build singlet eh screened integrals
|
||||
|
||||
write(*,*) 'Computing singlet eh screened integrals...'
|
||||
|
||||
! allocate(eh_sing_rho(nOrb,nOrb,nS))
|
||||
|
||||
call wall_time(start_t)
|
||||
call R_eh_singlet_screened_integral(nOrb,nC,nO,nR,nS,ERI,eh_sing_Gam,sing_XpY,eh_sing_rho)
|
||||
call wall_time(end_t)
|
||||
t = end_t - start_t
|
||||
|
||||
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for singlet eh integrals =',t,' seconds'
|
||||
write(*,*)
|
||||
|
||||
deallocate(sing_XpY,sing_XmY,eh_sing_Gam)
|
||||
|
||||
! Build triplet eh screened integrals
|
||||
|
||||
write(*,*) 'Computing triplet eh screened integrals...'
|
||||
|
||||
! allocate(eh_trip_rho(nOrb,nOrb,nS))
|
||||
|
||||
call wall_time(start_t)
|
||||
call R_eh_triplet_screened_integral(nOrb,nC,nO,nR,nS,ERI,eh_trip_Gam,trip_XpY,eh_trip_rho)
|
||||
call wall_time(end_t)
|
||||
t = end_t - start_t
|
||||
|
||||
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for triplet eh integrals =',t,' seconds'
|
||||
write(*,*)
|
||||
|
||||
deallocate(trip_XpY,trip_XmY,eh_trip_Gam)
|
||||
|
||||
! Build singlet pp screened integrals
|
||||
|
||||
write(*,*) 'Computing singlet pp screened integrals...'
|
||||
|
||||
allocate(ee_sing_rho(nOrb,nOrb,nVVs),hh_sing_rho(nOrb,nOrb,nOOs))
|
||||
|
||||
call wall_time(start_t)
|
||||
call R_pp_singlet_screened_integral(nOrb,nC,nO,nV,nR,nOOs,nVVs,ERI,pp_sing_Gam,X1s,Y1s,ee_sing_rho,X2s,Y2s,hh_sing_rho)
|
||||
call wall_time(end_t)
|
||||
t = end_t - start_t
|
||||
|
||||
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for singlet pp integrals =',t,' seconds'
|
||||
write(*,*)
|
||||
|
||||
deallocate(X1s,Y1s,X2s,Y2s,pp_sing_Gam)
|
||||
|
||||
! Build triplet pp screened integrals
|
||||
|
||||
write(*,*) 'Computing triplet pp screened integrals...'
|
||||
|
||||
! allocate(ee_trip_rho(nOrb,nOrb,nVVt),hh_trip_rho(nOrb,nOrb,nOOt))
|
||||
|
||||
call wall_time(start_t)
|
||||
call R_pp_triplet_screened_integral(nOrb,nC,nO,nV,nR,nOOt,nVVt,ERI,pp_trip_Gam,X1t,Y1t,ee_trip_rho,X2t,Y2t,hh_trip_rho)
|
||||
call wall_time(end_t)
|
||||
t = end_t - start_t
|
||||
|
||||
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for triplet pp integrals =',t,' seconds'
|
||||
write(*,*)
|
||||
|
||||
deallocate(X1t,Y1t,X2t,Y2t,pp_trip_Gam)
|
||||
|
||||
!--------------------------------!
|
||||
! Compute effective interactions !
|
||||
!--------------------------------!
|
||||
@ -491,75 +563,7 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
|
||||
|
||||
deallocate(eh_sing_Om,eh_trip_Om,ee_sing_Om,hh_sing_Om,ee_trip_Om,hh_trip_Om)
|
||||
deallocate(eh_sing_rho,eh_trip_rho,ee_sing_rho,ee_trip_rho,hh_sing_rho,hh_trip_rho)
|
||||
|
||||
!----------------------------!
|
||||
! Compute screened integrals !
|
||||
!----------------------------!
|
||||
|
||||
! Build singlet eh screened integrals
|
||||
|
||||
write(*,*) 'Computing singlet eh screened integrals...'
|
||||
|
||||
allocate(eh_sing_rho(nOrb,nOrb,nS))
|
||||
|
||||
call wall_time(start_t)
|
||||
call R_eh_singlet_screened_integral(nOrb,nC,nO,nR,nS,ERI,eh_sing_Gam,sing_XpY,eh_sing_rho)
|
||||
call wall_time(end_t)
|
||||
t = end_t - start_t
|
||||
|
||||
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for singlet eh integrals =',t,' seconds'
|
||||
write(*,*)
|
||||
|
||||
deallocate(sing_XpY,sing_XmY,eh_sing_Gam)
|
||||
|
||||
! Build triplet eh screened integrals
|
||||
|
||||
write(*,*) 'Computing triplet eh screened integrals...'
|
||||
|
||||
allocate(eh_trip_rho(nOrb,nOrb,nS))
|
||||
|
||||
call wall_time(start_t)
|
||||
call R_eh_triplet_screened_integral(nOrb,nC,nO,nR,nS,ERI,eh_trip_Gam,trip_XpY,eh_trip_rho)
|
||||
call wall_time(end_t)
|
||||
t = end_t - start_t
|
||||
|
||||
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for triplet eh integrals =',t,' seconds'
|
||||
write(*,*)
|
||||
|
||||
deallocate(trip_XpY,trip_XmY,eh_trip_Gam)
|
||||
|
||||
! Build singlet pp screened integrals
|
||||
|
||||
write(*,*) 'Computing singlet pp screened integrals...'
|
||||
|
||||
allocate(ee_sing_rho(nOrb,nOrb,nVVs),hh_sing_rho(nOrb,nOrb,nOOs))
|
||||
|
||||
call wall_time(start_t)
|
||||
call R_pp_singlet_screened_integral(nOrb,nC,nO,nV,nR,nOOs,nVVs,ERI,pp_sing_Gam,X1s,Y1s,ee_sing_rho,X2s,Y2s,hh_sing_rho)
|
||||
call wall_time(end_t)
|
||||
t = end_t - start_t
|
||||
|
||||
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for singlet pp integrals =',t,' seconds'
|
||||
write(*,*)
|
||||
|
||||
deallocate(X1s,Y1s,X2s,Y2s,pp_sing_Gam)
|
||||
|
||||
! Build triplet pp screened integrals
|
||||
|
||||
write(*,*) 'Computing triplet pp screened integrals...'
|
||||
|
||||
allocate(ee_trip_rho(nOrb,nOrb,nVVt),hh_trip_rho(nOrb,nOrb,nOOt))
|
||||
|
||||
call wall_time(start_t)
|
||||
call R_pp_triplet_screened_integral(nOrb,nC,nO,nV,nR,nOOt,nVVt,ERI,pp_trip_Gam,X1t,Y1t,ee_trip_rho,X2t,Y2t,hh_trip_rho)
|
||||
call wall_time(end_t)
|
||||
t = end_t - start_t
|
||||
|
||||
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for triplet pp integrals =',t,' seconds'
|
||||
write(*,*)
|
||||
|
||||
deallocate(X1t,Y1t,X2t,Y2t,pp_trip_Gam)
|
||||
|
||||
|
||||
! Convergence criteria
|
||||
|
||||
err_2b = max(err_eh_sing,err_eh_trip,err_ee_sing,err_ee_trip,err_hh_sing,err_hh_trip)
|
||||
@ -567,6 +571,7 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
|
||||
call wall_time(end_2b)
|
||||
t_2b = end_2b - start_2b
|
||||
write(*,'(A50,1X,F9.3,A8)') 'Wall time for two-body iteration =',t_2b,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end do
|
||||
!---------------------------------------------!
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user