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timing in ufG0W0

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This commit is contained in:
Pierre-Francois Loos 2023-11-27 09:56:32 +01:00
parent 1f8a2d2b13
commit 8a7e9ae90d
3 changed files with 349 additions and 316 deletions
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2
src/GF/GG0F2.f90
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@ -74,7 +74,7 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize,
else else
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) ' *** Quasiparticle energies obtained by root search *** '
write(*,*) write(*,*)
call GGF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eHF,eGF,Z) call GGF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eHF,eGF,Z)

2
src/GF/RG0F2.f90
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@ -75,7 +75,7 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
else else
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) ' *** Quasiparticle energies obtained by root search *** '
write(*,*) write(*,*)
call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eHF,eGF,Z) call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eHF,eGF,Z)

37
src/GW/ufG0W0.f90
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@ -49,6 +49,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
double precision,parameter :: cutoff1 = 0.01d0 double precision,parameter :: cutoff1 = 0.01d0
double precision,parameter :: cutoff2 = 0.01d0 double precision,parameter :: cutoff2 = 0.01d0
double precision :: start_timing,end_timing,timing
! Output variables ! Output variables
! Hello world ! Hello world
@ -76,9 +78,11 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
H(:,:) = 0d0 H(:,:) = 0d0
!!! Compute only the HOMO !!! !-------------------------!
! Main loop over orbitals !
!-------------------------!
p = nO do p=nO,nO
if (TDA_W) then if (TDA_W) then
@ -99,6 +103,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! ! ! !
!---------------------------! !---------------------------!
call wall_time(start_timing)
!---------! !---------!
! Block F ! ! Block F !
!---------! !---------!
@ -195,6 +201,13 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end do end do
end do end do
call wall_time(end_timing)
timing = end_timing - start_timing
write(*,*)
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for construction of supermatrix = ',timing,' seconds'
write(*,*)
else else
! RPA for W ! RPA for W
@ -237,6 +250,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho) call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
call wall_time(start_timing)
!---------! !---------!
! Block F ! ! Block F !
!---------! !---------!
@ -301,15 +316,31 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end do end do
end do end do
call wall_time(end_timing)
timing = end_timing - start_timing
write(*,*)
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for construction of supermatrix = ',timing,' seconds'
write(*,*)
end if end if
!-------------------------! !-------------------------!
! Diagonalize supermatrix ! ! Diagonalize supermatrix !
!-------------------------! !-------------------------!
call wall_time(start_timing)
H(:,:) = H(:,:) H(:,:) = H(:,:)
call diagonalize_matrix(nH,H,eGW) call diagonalize_matrix(nH,H,eGW)
call wall_time(end_timing)
timing = end_timing - start_timing
write(*,*)
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for diagonalization of supermatrix = ',timing,' seconds'
write(*,*)
!-----------------! !-----------------!
! Compute weights ! ! Compute weights !
!-----------------! !-----------------!
@ -431,4 +462,6 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end if end if
end do
end subroutine end subroutine