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memory usage in GParquet

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This commit is contained in:
Pierre-Francois Loos 2025-04-02 16:27:59 +02:00
parent 9c79ff2c5a
commit 0881c8f24c
1 changed files with 66 additions and 6 deletions
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72
src/Parquet/GParquet.f90
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@ -8,8 +8,8 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
! Hard-coded parameters
logical :: print_phLR = .true.
logical :: print_ppLR = .true.
logical :: print_phLR = .false.
logical :: print_ppLR = .false.
! Input variables
@ -72,7 +72,10 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
double precision,allocatable :: Phi(:)
double precision :: alpha
integer ::p,q,r,s,pqrs
integer :: p,q,r,s,pqrs
double precision :: mem = 0d0
double precision :: dp_in_GB = 8d0/(1024d0**3)
! Output variables
! None
@ -82,6 +85,8 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
nVV = nV*(nV - 1)/2
allocate(eQP(nOrb),eOld(nOrb))
mem = mem + size(eQP) + size(eOld)
! DIIS parameters
@ -90,6 +95,9 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
allocate(err_diis_2b(2*nOrb**4,max_diis_2b),Phi_diis(2*nOrb**4,max_diis_2b))
allocate(err(2*nOrb**4),Phi(2*nOrb**4))
mem = mem + size(err_diis_2b) + size(Phi_diis) + size(err) + size(Phi)
write(*,'(1X,A50,1X,F6.3,A3)') 'Memory usage in GParquet:',mem*dp_in_GB,' GB'
err_diis_2b(:,:) = 0d0
Phi_diis(:,:) = 0d0
@ -126,6 +134,11 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
allocate(eh_rho(nOrb,nOrb,nS),ee_rho(nOrb,nOrb,nVV),hh_rho(nOrb,nOrb,nOO))
allocate(old_eh_Phi(nOrb,nOrb,nOrb,nOrb),old_pp_Phi(nOrb,nOrb,nOrb,nOrb))
mem = mem + size(old_eh_Om) + size(old_ee_Om) + size(old_hh_Om)
mem = mem + size(eh_rho) + size(ee_rho) + size(hh_rho)
mem = mem + size(old_eh_Phi) + size(old_pp_Phi)
write(*,'(1X,A50,1X,F6.3,A3)') 'Memory usage in GParquet:',mem*dp_in_GB,' GB'
! Initialization
n_it_1b = 0
@ -187,6 +200,9 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
allocate(Aph(nS,nS),Bph(nS,nS),eh_Om(nS),XpY(nS,nS),XmY(nS,nS),eh_Gam_A(nS,nS),eh_Gam_B(nS,nS))
mem = mem + size(Aph) + size(Bph) + size(eh_Om) + size(XpY) + size(XmY) + size(eh_Gam_A) + size(eh_Gam_B)
write(*,'(1X,A50,1X,F6.3,A3)') 'Memory usage in GParquet:',mem*dp_in_GB,' GB'
Aph(:,:) = 0d0
Bph(:,:) = 0d0
@ -224,18 +240,27 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
deallocate(Aph,Bph,eh_Gam_A,eh_Gam_B)
mem = mem - size(Aph) - size(Bph) - size(eh_Gam_A) - size(eh_Gam_B)
write(*,'(1X,A50,1X,F6.3,A3)') 'Memory usage in GParquet:',mem*dp_in_GB,' GB'
!-----------------!
! pp channel !
!-----------------!
write(*,*) 'Diagonalizing pp BSE problem...'
allocate(Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO), &
ee_Om(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
hh_Om(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
pp_Gam_B(nVV,nOO),pp_Gam_C(nVV,nVV),pp_Gam_D(nOO,nOO))
mem = mem + size(Bpp) + size(Cpp) + size(Dpp) &
+ size(ee_Om) + size(X1) + size(Y1) &
+ size(hh_Om) + size(X2) + size(Y2) &
+ size(pp_Gam_B) + size(pp_Gam_C) + size(pp_Gam_D)
write(*,'(1X,A50,1X,F6.3,A3)') 'Memory usage in GParquet:',mem*dp_in_GB,' GB'
Bpp(:,:) = 0d0
Cpp(:,:) = 0d0
Dpp(:,:) = 0d0
@ -278,6 +303,10 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
err_eig_pp = max(err_eig_ee,err_eig_hh)
deallocate(Bpp,Cpp,Dpp,pp_Gam_B,pp_Gam_C,pp_Gam_D)
mem = mem - size(Bpp) - size(Cpp) - size(Dpp) &
- size(pp_Gam_B) - size(pp_Gam_C) - size(pp_Gam_D)
write(*,'(1X,A50,1X,F6.3,A3)') 'Memory usage in GParquet:',mem*dp_in_GB,' GB'
!----------!
! Updating !
@ -288,6 +317,9 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
old_hh_Om(:) = hh_Om(:)
deallocate(eh_Om,ee_Om,hh_Om)
mem = mem - size(eh_Om) - size(ee_Om) - size(hh_Om)
write(*,'(1X,A50,1X,F6.3,A3)') 'Memory usage in GParquet:',mem*dp_in_GB,' GB'
!----------------------------!
! Compute screened integrals !
@ -295,11 +327,18 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
! Free memory
deallocate(eh_rho,ee_rho,hh_rho)
mem = mem - size(eh_rho) - size(ee_rho) - size(hh_rho)
write(*,'(1X,A50,1X,F6.3,A3)') 'Memory usage in GParquet:',mem*dp_in_GB,' GB'
! TODO Once we will compute the blocks of kernel starting from the 4-tensors we can move the freeing up
! Memory allocation
allocate(eh_rho(nOrb,nOrb,nS))
allocate(ee_rho(nOrb,nOrb,nVV),hh_rho(nOrb,nOrb,nOO))
mem = mem + size(eh_rho) + size(ee_rho) + size(hh_rho)
write(*,'(1X,A50,1X,F6.3,A3)') 'Memory usage in GParquet:',mem*dp_in_GB,' GB'
! Build singlet eh integrals
write(*,*) 'Computing eh screened integrals...'
@ -309,9 +348,14 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
t = end_t - start_t
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for eh integrals =',t,' seconds'
write(*,*)
! Done with eigenvectors and kernel
deallocate(XpY,XmY)
mem = mem - size(XpY) - size(XmY)
write(*,'(1X,A50,1X,F6.3,A3)') 'Memory usage in GParquet:',mem*dp_in_GB,' GB'
! Build singlet pp integrals
write(*,*) 'Computing pp screened integrals...'
@ -320,11 +364,15 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
call wall_time(end_t)
t = end_t - start_t
! Done with eigenvectors and kernel
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for pp integrals =',t,' seconds'
write(*,*)
deallocate(X1,Y1,X2,Y2)
mem = mem - size(X1) - size(Y1) - size(X2) - size(Y2)
write(*,'(1X,A50,1X,F6.3,A3)') 'Memory usage in GParquet:',mem*dp_in_GB,' GB'
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for pp integrals =',t,' seconds'
write(*,*)
!----------------------------!
! Compute reducible kernels !
!----------------------------!
@ -333,6 +381,9 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
allocate(eh_Phi(nOrb,nOrb,nOrb,nOrb))
allocate(pp_Phi(nOrb,nOrb,nOrb,nOrb))
mem = mem + size(eh_Phi) + size(pp_Phi)
write(*,'(1X,A50,1X,F6.3,A3)') 'Memory usage in GParquet:',mem*dp_in_GB,' GB'
! Build eh reducible kernels
write(*,*) 'Computing eh reducible kernel...'
@ -413,6 +464,9 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
! Free memory
deallocate(eh_Phi,pp_Phi)
mem = mem - size(eh_Phi) - size(pp_Phi)
write(*,'(1X,A50,1X,F6.3,A3)') 'Memory usage in GParquet:',mem*dp_in_GB,' GB'
write(*,*) '------------------------------------------------'
write(*,*) ' Two-body (frequency/kernel) convergence '
@ -462,6 +516,9 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
allocate(eQPlin(nOrb),Z(nOrb),SigC(nOrb))
mem = mem + size(eQPlin) + size(Z) + size(SigC)
write(*,'(1X,A50,1X,F6.3,A3)') 'Memory usage in GParquet:',mem*dp_in_GB,' GB'
write(*,*) 'Building self-energy...'
call wall_time(start_t)
@ -502,6 +559,9 @@ subroutine GParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
deallocate(eQPlin,Z,SigC)
mem = mem - size(eQPlin) - size(Z) - size(SigC)
write(*,'(1X,A50,1X,F6.3,A3)') 'Memory usage in GParquet:',mem*dp_in_GB,' GB'
call wall_time(end_1b)
t_1b = end_1b - start_1b
write(*,'(A50,1X,F9.3,A8)') 'Wall time for one-body iteration =',t_1b,' seconds'