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https://github.com/pfloos/quack
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ok with build gamma
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@ -172,6 +172,66 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
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write(*,*)' ***********************************'
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write(*,*)
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!--------------------------------!
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! Compute effective interactions !
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!--------------------------------!
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! Memory allocation
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allocate(eh_sing_Gam(nOrb,nOrb,nOrb,nOrb))
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allocate(eh_trip_Gam(nOrb,nOrb,nOrb,nOrb))
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allocate(pp_sing_Gam(nOrb,nOrb,nOrb,nOrb))
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allocate(pp_trip_Gam(nOrb,nOrb,nOrb,nOrb))
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! Build singlet eh effective interaction
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write(*,*) 'Computing singlet eh effective interaction...'
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call wall_time(start_t)
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call R_eh_singlet_Gamma(nOrb,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
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old_eh_sing_Om,eh_sing_rho,old_eh_trip_Om,eh_trip_rho, &
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old_ee_sing_Om,ee_sing_rho,old_ee_trip_Om,ee_trip_rho, &
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old_hh_sing_Om,hh_sing_rho,old_hh_trip_Om,hh_trip_rho, eh_sing_Gam)
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call wall_time(end_t)
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t = end_t - start_t
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write(*,'(A50,1X,F9.3,A8)') 'Wall time for eh singlet Gamma =',t,' seconds'
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write(*,*)
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! Build triplet eh effective interaction
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write(*,*) 'Computing triplet eh effective interaction...'
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call wall_time(start_t)
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call R_eh_triplet_Gamma(nOrb,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
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old_eh_sing_Om,eh_sing_rho,old_eh_trip_Om,eh_trip_rho, &
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old_ee_sing_Om,ee_sing_rho,old_ee_trip_Om,ee_trip_rho, &
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old_hh_sing_Om,hh_sing_rho,old_hh_trip_Om,hh_trip_rho, eh_trip_Gam)
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call wall_time(end_t)
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t = end_t - start_t
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write(*,'(A50,1X,F9.3,A8)') 'Wall time for eh triplet Gamma =',t,' seconds'
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write(*,*)
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! Build singlet pp effective interaction
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write(*,*) 'Computing singlet pp effective interaction...'
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call wall_time(start_t)
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call R_pp_singlet_Gamma(nOrb,nC,nR,nS,old_eh_sing_Om,eh_sing_rho,old_eh_trip_Om,eh_trip_rho,pp_sing_Gam)
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call wall_time(end_t)
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t = end_t - start_t
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write(*,'(A50,1X,F9.3,A8)') 'Wall time for pp singlet Gamma =',t,' seconds'
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write(*,*)
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! Build triplet pp effective interaction
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write(*,*) 'Computing triplet pp effective interaction...'
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call wall_time(start_t)
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call R_pp_triplet_Gamma(nOrb,nC,nR,nS,old_eh_sing_Om,eh_sing_rho,old_eh_trip_Om,eh_trip_rho,pp_trip_Gam)
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call wall_time(end_t)
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t = end_t - start_t
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write(*,'(A50,1X,F9.3,A8)') 'Wall time for pp triplet Gamma =',t,' seconds'
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write(*,*)
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!-----------------!
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! Density channel !
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!-----------------!
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@ -425,144 +485,71 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
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old_hh_sing_Om(:) = hh_sing_Om(:)
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old_ee_trip_Om(:) = ee_trip_Om(:)
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old_hh_trip_Om(:) = hh_trip_Om(:)
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deallocate(eh_sing_Om,eh_trip_Om,ee_sing_Om,hh_sing_Om,ee_trip_Om,hh_trip_Om)
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!----------------------------!
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! Compute screened integrals !
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!----------------------------!
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! Free memory
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deallocate(eh_sing_rho,eh_trip_rho,ee_sing_rho,ee_trip_rho,hh_sing_rho,hh_trip_rho)
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! TODO Once we will compute the blocks of kernel starting from the 4-tensors we can move the freeing up
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! Memory allocation
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allocate(eh_sing_rho(nOrb,nOrb,nS))
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allocate(eh_trip_rho(nOrb,nOrb,nS))
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allocate(ee_sing_rho(nOrb,nOrb,nVVs),hh_sing_rho(nOrb,nOrb,nOOs))
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allocate(ee_trip_rho(nOrb,nOrb,nVVt),hh_trip_rho(nOrb,nOrb,nOOt))
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! Build singlet eh screened integrals
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write(*,*) 'Computing singlet eh screened integrals...'
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! allocate(eh_sing_rho(nOrb,nOrb,nS))
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call wall_time(start_t)
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call R_eh_singlet_screened_integral(nOrb,nC,nO,nR,nS,ERI,eh_sing_Gam,sing_XpY,eh_sing_rho)
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call wall_time(end_t)
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t = end_t - start_t
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write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for singlet eh integrals =',t,' seconds'
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write(*,*)
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! Done with eigenvectors and kernel
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deallocate(sing_XpY,sing_XmY,eh_sing_Gam)
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! Build triplet eh screened integrals
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write(*,*) 'Computing triplet eh screened integrals...'
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! allocate(eh_trip_rho(nOrb,nOrb,nS))
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call wall_time(start_t)
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call R_eh_triplet_screened_integral(nOrb,nC,nO,nR,nS,ERI,eh_trip_Gam,trip_XpY,eh_trip_rho)
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call wall_time(end_t)
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t = end_t - start_t
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write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for triplet eh integrals =',t,' seconds'
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write(*,*)
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! Done with eigenvectors and kernel
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deallocate(trip_XpY,trip_XmY,eh_trip_Gam)
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! Build singlet pp screened integrals
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write(*,*) 'Computing singlet pp screened integrals...'
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allocate(ee_sing_rho(nOrb,nOrb,nVVs),hh_sing_rho(nOrb,nOrb,nOOs))
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call wall_time(start_t)
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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)
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call wall_time(end_t)
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t = end_t - start_t
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! Done with eigenvectors and kernel
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write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for singlet pp integrals =',t,' seconds'
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write(*,*)
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deallocate(X1s,Y1s,X2s,Y2s,pp_sing_Gam)
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! Build triplet pp screened integrals
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write(*,*) 'Computing triplet pp screened integrals...'
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! allocate(ee_trip_rho(nOrb,nOrb,nVVt),hh_trip_rho(nOrb,nOrb,nOOt))
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call wall_time(start_t)
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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)
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call wall_time(end_t)
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t = end_t - start_t
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write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for triplet pp integrals =',t,' seconds'
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write(*,*)
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! Done with eigenvectors and kernel
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deallocate(X1t,Y1t,X2t,Y2t,pp_trip_Gam)
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!--------------------------------!
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! Compute effective interactions !
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!--------------------------------!
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! Build singlet eh effective interaction
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write(*,*) 'Computing singlet eh effective interaction...'
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allocate(eh_sing_Gam(nOrb,nOrb,nOrb,nOrb))
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call wall_time(start_t)
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call R_eh_singlet_Gamma(nOrb,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
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old_eh_sing_Om,eh_sing_rho,old_eh_trip_Om,eh_trip_rho, &
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old_ee_sing_Om,ee_sing_rho,old_ee_trip_Om,ee_trip_rho, &
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old_hh_sing_Om,hh_sing_rho,old_hh_trip_Om,hh_trip_rho, eh_sing_Gam)
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call wall_time(end_t)
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t = end_t - start_t
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write(*,'(A50,1X,F9.3,A8)') 'Wall time for eh singlet Gamma =',t,' seconds'
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write(*,*)
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! Build triplet eh effective interaction
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write(*,*) 'Computing triplet eh effective interaction...'
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allocate(eh_trip_Gam(nOrb,nOrb,nOrb,nOrb))
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call wall_time(start_t)
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call R_eh_triplet_Gamma(nOrb,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
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old_eh_sing_Om,eh_sing_rho,old_eh_trip_Om,eh_trip_rho, &
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old_ee_sing_Om,ee_sing_rho,old_ee_trip_Om,ee_trip_rho, &
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old_hh_sing_Om,hh_sing_rho,old_hh_trip_Om,hh_trip_rho, eh_trip_Gam)
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call wall_time(end_t)
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t = end_t - start_t
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write(*,'(A50,1X,F9.3,A8)') 'Wall time for eh triplet Gamma =',t,' seconds'
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write(*,*)
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! Build singlet pp effective interaction
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write(*,*) 'Computing singlet pp effective interaction...'
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allocate(pp_sing_Gam(nOrb,nOrb,nOrb,nOrb))
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call wall_time(start_t)
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call R_pp_singlet_Gamma(nOrb,nC,nR,nS,eh_sing_Om,eh_sing_rho,eh_trip_Om,eh_trip_rho,pp_sing_Gam)
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call wall_time(end_t)
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t = end_t - start_t
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write(*,'(A50,1X,F9.3,A8)') 'Wall time for pp singlet Gamma =',t,' seconds'
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write(*,*)
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! Build triplet pp effective interaction
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write(*,*) 'Computing triplet pp effective interaction...'
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allocate(pp_trip_Gam(nOrb,nOrb,nOrb,nOrb))
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call wall_time(start_t)
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call R_pp_triplet_Gamma(nOrb,nC,nR,nS,eh_sing_Om,eh_sing_rho,eh_trip_Om,eh_trip_rho,pp_trip_Gam)
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call wall_time(end_t)
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t = end_t - start_t
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write(*,'(A50,1X,F9.3,A8)') 'Wall time for pp triplet Gamma =',t,' seconds'
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write(*,*)
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! Free memory
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deallocate(eh_sing_Om,eh_trip_Om,ee_sing_Om,hh_sing_Om,ee_trip_Om,hh_trip_Om)
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deallocate(eh_sing_rho,eh_trip_rho,ee_sing_rho,ee_trip_rho,hh_sing_rho,hh_trip_rho)
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! Convergence criteria
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@ -138,7 +138,7 @@ subroutine R_pp_singlet_screened_integral(nOrb,nC,nO,nV,nR,nOO,nVV,ERI,pp_sing_G
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do d=c,nOrb-nR
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cd = cd + 1
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rho1(p,q,ab) = rho1(p,q,ab) &
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+ (ERI(p,q,c,d) + ERI(p,q,d,c) + pp_sing_Gam(p,q,c,d))*X1(cd,ab) &
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+ (ERI(p,q,c,d) + ERI(p,q,d,c) + 0d0*pp_sing_Gam(p,q,c,d))*X1(cd,ab) &
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/sqrt(1d0 + Kronecker_delta(c,d))
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end do
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end do
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@ -148,7 +148,7 @@ subroutine R_pp_singlet_screened_integral(nOrb,nC,nO,nV,nR,nOO,nVV,ERI,pp_sing_G
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do l=k,nO
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kl = kl + 1
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rho1(p,q,ab) = rho1(p,q,ab) &
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+ (ERI(p,q,k,l) + ERI(p,q,l,k) + pp_sing_Gam(p,q,k,l))*Y1(kl,ab) &
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+ (ERI(p,q,k,l) + ERI(p,q,l,k) + 0d0*pp_sing_Gam(p,q,k,l))*Y1(kl,ab) &
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/sqrt(1d0 + Kronecker_delta(k,l))
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end do
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end do
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@ -165,7 +165,7 @@ subroutine R_pp_singlet_screened_integral(nOrb,nC,nO,nV,nR,nOO,nVV,ERI,pp_sing_G
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do d=c,nOrb-nR
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cd = cd + 1
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rho2(p,q,ij) = rho2(p,q,ij) &
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+ (ERI(p,q,c,d) + ERI(p,q,d,c) + pp_sing_Gam(p,q,c,d))*X2(cd,ij) &
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+ (ERI(p,q,c,d) + ERI(p,q,d,c) + 0d0*pp_sing_Gam(p,q,c,d))*X2(cd,ij) &
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/sqrt(1d0 + Kronecker_delta(c,d))
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end do
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end do
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@ -175,7 +175,7 @@ subroutine R_pp_singlet_screened_integral(nOrb,nC,nO,nV,nR,nOO,nVV,ERI,pp_sing_G
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do l=k,nO
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kl = kl + 1
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rho2(p,q,ij) = rho2(p,q,ij) &
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+ (ERI(p,q,k,l) + ERI(p,q,l,k) + pp_sing_Gam(p,q,k,l))*Y2(kl,ij) &
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+ (ERI(p,q,k,l) + ERI(p,q,l,k) + 0d0*pp_sing_Gam(p,q,k,l))*Y2(kl,ij) &
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/sqrt(1d0 + Kronecker_delta(k,l))
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end do
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end do
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@ -244,7 +244,7 @@ subroutine R_pp_triplet_screened_integral(nOrb,nC,nO,nV,nR,nOO,nVV,ERI,pp_trip_G
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cd = cd + 1
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rho1(p,q,ab) = rho1(p,q,ab) &
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+ (ERI(p,q,c,d) - ERI(p,q,d,c) + pp_trip_Gam(p,q,c,d))*X1(cd,ab)
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+ (ERI(p,q,c,d) - ERI(p,q,d,c) + 0d0*pp_trip_Gam(p,q,c,d))*X1(cd,ab)
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end do ! d
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end do ! c
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@ -255,7 +255,7 @@ subroutine R_pp_triplet_screened_integral(nOrb,nC,nO,nV,nR,nOO,nVV,ERI,pp_trip_G
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kl = kl + 1
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rho1(p,q,ab) = rho1(p,q,ab) &
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+ (ERI(p,q,k,l) - ERI(p,q,l,k) + pp_trip_Gam(p,q,k,l))*Y1(kl,ab)
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+ (ERI(p,q,k,l) - ERI(p,q,l,k) + 0d0*pp_trip_Gam(p,q,k,l))*Y1(kl,ab)
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end do ! l
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end do ! k
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end do ! b
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@ -272,7 +272,7 @@ subroutine R_pp_triplet_screened_integral(nOrb,nC,nO,nV,nR,nOO,nVV,ERI,pp_trip_G
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cd = cd + 1
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rho2(p,q,ij) = rho2(p,q,ij) &
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+ (ERI(p,q,c,d) - ERI(p,q,d,c) + pp_trip_Gam(p,q,c,d))*X2(cd,ij)
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+ (ERI(p,q,c,d) - ERI(p,q,d,c) + 0d0*pp_trip_Gam(p,q,c,d))*X2(cd,ij)
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end do ! d
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end do ! c
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@ -282,7 +282,7 @@ subroutine R_pp_triplet_screened_integral(nOrb,nC,nO,nV,nR,nOO,nVV,ERI,pp_trip_G
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kl = kl + 1
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rho2(p,q,ij) = rho2(p,q,ij) &
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+ (ERI(p,q,k,l) - ERI(p,q,l,k) + pp_trip_Gam(p,q,k,l))*Y2(kl,ij)
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+ (ERI(p,q,k,l) - ERI(p,q,l,k) + 0d0*pp_trip_Gam(p,q,k,l))*Y2(kl,ij)
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end do ! l
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end do ! k
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end do ! j
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