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spin orbital parquet converging !

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This commit is contained in:
Antoine Marie 2025-03-26 11:00:33 +01:00
parent 767257d107
commit d9fa986edb
2 changed files with 2 additions and 4 deletions
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1
src/Parquet/GParquet.f90
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@ -400,7 +400,6 @@ subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
! DIIS extrapolation !
!--------------------!
write(*,*) '----------------------------------------'
write(*,*) ' Two-body (kernel) convergence '
write(*,*) '----------------------------------------'

5
src/Parquet/RParquet.f90
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@ -117,7 +117,7 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
allocate(old_eh_sing_Om(nS),old_eh_trip_Om(nS))
allocate(old_ee_sing_Om(nVVs),old_hh_sing_Om(nOOs))
allocate(old_ee_trip_Om(nVVt),old_hh_trip_Om(nOOt))
allocate(eh_sing_rho(nOrb,nOrb,nS),eh_trip_rho(nOrb,nOrb,nS))
allocate(eh_sing_rho(nOrb,nOrb,nS+nS),eh_trip_rho(nOrb,nOrb,nS+nS))
allocate(ee_sing_rho(nOrb,nOrb,nVVs),hh_sing_rho(nOrb,nOrb,nOOs))
allocate(ee_trip_rho(nOrb,nOrb,nVVt),hh_trip_rho(nOrb,nOrb,nOOt))
allocate(old_eh_sing_Phi(nOrb,nOrb,nOrb,nOrb),old_eh_trip_Phi(nOrb,nOrb,nOrb,nOrb))
@ -437,8 +437,7 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
deallocate(eh_sing_rho,eh_trip_rho,ee_sing_rho,ee_trip_rho,hh_sing_rho,hh_trip_rho)
! TODO Once we will compute the blocks of kernel starting from the 4-tensors we can move the freeing up
! Memory allocation
allocate(eh_sing_rho(nOrb,nOrb,nS))
allocate(eh_trip_rho(nOrb,nOrb,nS))
allocate(eh_sing_rho(nOrb,nOrb,nS+nS),eh_trip_rho(nOrb,nOrb,nS+nS))
allocate(ee_sing_rho(nOrb,nOrb,nVVs),hh_sing_rho(nOrb,nOrb,nOOs))
allocate(ee_trip_rho(nOrb,nOrb,nVVt),hh_trip_rho(nOrb,nOrb,nOOt))