LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2025-05-06 07:14:42 +02:00
Code Releases Activity

remove long lines

Browse Source
This commit is contained in:
Pierre-Francois Loos 2025-04-04 09:23:05 +02:00
parent 8213c47615
commit deee1061c9
2 changed files with 27 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

22
src/Parquet/G_Parquet_self_energy.f90
View File

@ -2,10 +2,12 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
eh_rho,eh_Om,ee_rho,ee_Om,hh_rho,hh_Om,EcGM,SigC,Z)
! Compute correlation part of the self-energy coming from irreducible vertices contribution
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nOrb
integer,intent(in) :: nC, nO, nV, nR
@ -27,20 +29,23 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
double precision :: start_t,end_t,t
! Output variables
double precision,intent(out) :: SigC(nOrb)
double precision,intent(out) :: Z(nOrb)
double precision,intent(out) :: EcGM
! Initialize
! Initialize
SigC(:) = 0d0
Z(:) = 0d0
EcGM = 0d0
!-----------------------------!
! GF2 part of the self-energy !
!-----------------------------!
!-----------------------!
! 2nd-order self-energy !
!-----------------------!
call wall_time(start_t)
do p=nC+1,nOrb-nR
! 2h1p sum
do i=nC+1,nO
@ -73,15 +78,19 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
end do
end do
end do
call wall_time(end_t)
t = end_t - start_t
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for building GF(2) self-energy =',t,' seconds'
write(*,*)
!-----------------------------!
! eh part of the self-energy !
!-----------------------------!
call wall_time(start_t)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(p,i,a,j,b,n,num,dem1,dem2,reg1,reg2) &
!$OMP SHARED(nC,nO,nOrb,nR,nS,eta,ERI,eQP,eh_rho,eh_Om,SigC,Z)
@ -196,15 +205,19 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
end do ! p
!$OMP END DO
!$OMP END PARALLEL
call wall_time(end_t)
t = end_t - start_t
write(*,'(1X,A50,1X,F9.3,A8)') 'Wall time for building eh self-energy =',t,' seconds'
write(*,*)
!-----------------------------!
! pp part of the self-energy !
!-----------------------------!
call wall_time(start_t)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(p,i,j,k,c,n,num,dem1,dem2,reg1,reg2) &
!$OMP SHARED(nC,nO,nOrb,nR,nOO,nVV,eta,ERI,eQP,ee_rho,ee_Om,hh_rho,hh_Om,SigC,Z)
@ -335,6 +348,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
end do ! p
!$OMP END DO
!$OMP END PARALLEL
call wall_time(end_t)
t = end_t - start_t

12
src/Parquet/RParquet.f90
View File

@ -242,7 +242,9 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
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))
mem = mem + size(Aph) + size(Bph) + size(eh_sing_Om) + size(sing_XpY) + size(sing_XmY) + size(eh_sing_Gam_A) + size(eh_sing_Gam_B)
mem = mem + size(Aph) + size(Bph) &
+ size(eh_sing_Om) + size(sing_XpY) &
+ size(sing_XmY) + size(eh_sing_Gam_A) + size(eh_sing_Gam_B)
write(*,'(1X,A50,4X,F6.3,A3)') 'Memory usage in RParquet =',mem*dp_in_GB,' GB'
ispin = 1
@ -299,7 +301,9 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
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))
mem = mem + size(Aph) + size(Bph) + size(eh_trip_Om) + size(trip_XpY) + size(trip_XmY) + size(eh_trip_Gam_A) + size(eh_trip_Gam_B)
mem = mem + size(Aph) + size(Bph) &
+ size(eh_trip_Om) + size(trip_XpY) + size(trip_XmY) &
+ size(eh_trip_Gam_A) + size(eh_trip_Gam_B)
write(*,'(1X,A50,4X,F6.3,A3)') 'Memory usage in RParquet =',mem*dp_in_GB,' GB'
ispin = 2
@ -489,7 +493,9 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
deallocate(eh_sing_Om,eh_trip_Om,ee_sing_Om,hh_sing_Om,ee_trip_Om,hh_trip_Om)
mem = mem - size(eh_sing_Om) - size(eh_trip_Om) - size(ee_sing_Om) - size(hh_sing_Om) - size(ee_trip_Om) - size(hh_trip_Om)
mem = mem - size(eh_sing_Om) - size(eh_trip_Om) &
- size(ee_sing_Om) - size(hh_sing_Om) &
- size(ee_trip_Om) - size(hh_trip_Om)
!----------------------------!
! Compute screened integrals !