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rm timing

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Abdallah Ammar 2024-08-22 18:27:52 +02:00
parent adf05c13ee
commit 675fc77acc
2 changed files with 0 additions and 130 deletions
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81
src/GW/GW_ppBSE.f90
View File

@ -66,10 +66,6 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
double precision,intent(out) :: EcBSE(nspin)
double precision :: t0, t1
double precision :: tt0, tt1
call wall_time(t0)
!---------------------------------
! Compute (singlet) RPA screening
@ -81,25 +77,13 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
Aph(nS,nS),Bph(nS,nS))
call wall_time(tt0)
call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_A =',tt1-tt0,' seconds'
call wall_time(tt0)
if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_B =',tt1-tt0,' seconds'
call wall_time(tt0)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR =',tt1-tt0,' seconds'
call wall_time(tt0)
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_excitation_density =',tt1-tt0,' seconds'
deallocate(XpY_RPA,XmY_RPA,Aph,Bph)
@ -127,61 +111,30 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
! Compute BSE excitation energies
call wall_time(tt0)
call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_C =',tt1-tt0,' seconds'
call wall_time(tt0)
call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_D =',tt1-tt0,' seconds'
call wall_time(tt0)
if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_B =',tt1-tt0,' seconds'
call wall_time(tt0)
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_C =',tt1-tt0,' seconds'
call wall_time(tt0)
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_D =',tt1-tt0,' seconds'
call wall_time(tt0)
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_B =',tt1-tt0,' seconds'
Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
call wall_time(tt0)
call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR =',tt1-tt0,' seconds'
call wall_time(tt0)
call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_transition_vectors =',tt1-tt0,' seconds'
!----------------------------------------------------!
! Compute the dynamical screening at the ppBSE level !
!----------------------------------------------------!
call wall_time(tt0)
if(dBSE) &
call GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_dynamic_perturbation =',tt1-tt0,' seconds'
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
end if
@ -210,66 +163,32 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
! Compute BSE excitation energies
call wall_time(tt0)
call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_C =',tt1-tt0,' seconds'
call wall_time(tt0)
call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_D =',tt1-tt0,' seconds'
call wall_time(tt0)
if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_B =',tt1-tt0,' seconds'
call wall_time(tt0)
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_C =',tt1-tt0,' seconds'
call wall_time(tt0)
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_D =',tt1-tt0,' seconds'
call wall_time(tt0)
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_B =',tt1-tt0,' seconds'
Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
call wall_time(tt0)
call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR =',tt1-tt0,' seconds'
call wall_time(tt0)
call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_transition_vectors =',tt1-tt0,' seconds'
!----------------------------------------------------!
! Compute the dynamical screening at the ppBSE level !
!----------------------------------------------------!
call wall_time(tt0)
if(dBSE) &
call GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_dynamic_perturbation =',tt1-tt0,' seconds'
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
end if
call wall_time(t1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE =',t1-t0,' seconds'
end subroutine

49
src/GW/RG0W0.f90
View File

@ -59,10 +59,6 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
double precision,allocatable :: eGWlin(:)
double precision,allocatable :: eGW(:)
double precision :: t0, t1
double precision :: tt0, tt1
call wall_time(t0)
! Output variables
@ -106,48 +102,27 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! Compute screening !
!-------------------!
call wall_time(tt0)
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_A =',tt1-tt0,' seconds'
call wall_time(tt0)
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_B =',tt1-tt0,' seconds'
call wall_time(tt0)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR =',tt1-tt0,' seconds'
call wall_time(tt0)
if(print_W) call print_excitation_energies('phRPA@RHF','singlet',nS,Om)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for print_excitation_energies =',tt1-tt0,' seconds'
!--------------------------!
! Compute spectral weights !
!--------------------------!
call wall_time(tt0)
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_excitation_density =',tt1-tt0,' seconds'
!------------------------!
! Compute GW self-energy !
!------------------------!
call wall_time(tt0)
if(regularize) call GW_regularization(nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_regularization =',tt1-tt0,' seconds'
call wall_time(tt0)
call GW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,EcGM,SigC,Z)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_self_energy_diag =',tt1-tt0,' seconds'
!-----------------------------------!
! Solve the quasi-particle equation !
@ -155,7 +130,6 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! Linearized or graphical solution?
call wall_time(tt0)
eGWlin(:) = eHF(:) + Z(:)*SigC(:)
if(linearize) then
@ -173,8 +147,6 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
call GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eHF,eGW,Z)
end if
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for QP =',tt1-tt0,' seconds'
! Plot self-energy, renormalization factor, and spectral function
@ -188,33 +160,20 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! Compute the RPA correlation energy
call wall_time(tt0)
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_A =',tt1-tt0,' seconds'
call wall_time(tt0)
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_B =',tt1-tt0,' seconds'
call wall_time(tt0)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR =',tt1-tt0,' seconds'
!--------------!
! Dump results !
!--------------!
call wall_time(tt0)
call print_RG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for print_RG0W0 =',tt1-tt0,' seconds'
! Perform BSE calculation
call wall_time(tt0)
if(dophBSE) then
call GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
@ -265,10 +224,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
end if
end if
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for phBSE =',tt1-tt0,' seconds'
call wall_time(tt0)
if(doppBSE) then
call GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
@ -285,8 +241,6 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
write(*,*)
end if
call wall_time(tt1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppBSE =',tt1-tt0,' seconds'
! end if
@ -300,7 +254,4 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
end if
call wall_time(t1)
write(*,'(A65,1X,F9.3,A8)') 'Wall time for RG0W0 =',t1-t0,' seconds'
end subroutine