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https://github.com/pfloos/quack
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rm timing
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@ -66,10 +66,6 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
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double precision,intent(out) :: EcBSE(nspin)
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double precision :: t0, t1
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double precision :: tt0, tt1
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call wall_time(t0)
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!---------------------------------
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! Compute (singlet) RPA screening
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@ -81,25 +77,13 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
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allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
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Aph(nS,nS),Bph(nS,nS))
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call wall_time(tt0)
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call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_A =',tt1-tt0,' seconds'
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call wall_time(tt0)
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if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_B =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_excitation_density =',tt1-tt0,' seconds'
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deallocate(XpY_RPA,XmY_RPA,Aph,Bph)
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@ -127,61 +111,30 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
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! Compute BSE excitation energies
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call wall_time(tt0)
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call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_C =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_D =',tt1-tt0,' seconds'
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call wall_time(tt0)
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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)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_B =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_C =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_D =',tt1-tt0,' seconds'
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call wall_time(tt0)
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if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_B =',tt1-tt0,' seconds'
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Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
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Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
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Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
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call wall_time(tt0)
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call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_transition_vectors =',tt1-tt0,' seconds'
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!----------------------------------------------------!
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! Compute the dynamical screening at the ppBSE level !
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!----------------------------------------------------!
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call wall_time(tt0)
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if(dBSE) &
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call GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
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Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_dynamic_perturbation =',tt1-tt0,' seconds'
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
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end if
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@ -210,66 +163,32 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
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! Compute BSE excitation energies
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call wall_time(tt0)
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call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_C =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_D =',tt1-tt0,' seconds'
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call wall_time(tt0)
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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)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_static_kernel_B =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_C =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_D =',tt1-tt0,' seconds'
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call wall_time(tt0)
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if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_B =',tt1-tt0,' seconds'
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Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
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Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
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Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
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call wall_time(tt0)
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call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_transition_vectors =',tt1-tt0,' seconds'
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!----------------------------------------------------!
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! Compute the dynamical screening at the ppBSE level !
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!----------------------------------------------------!
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call wall_time(tt0)
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if(dBSE) &
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call GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
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Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE_dynamic_perturbation =',tt1-tt0,' seconds'
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
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end if
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call wall_time(t1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_ppBSE =',t1-t0,' seconds'
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end subroutine
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@ -59,10 +59,6 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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double precision,allocatable :: eGWlin(:)
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double precision,allocatable :: eGW(:)
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double precision :: t0, t1
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double precision :: tt0, tt1
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call wall_time(t0)
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! Output variables
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@ -106,48 +102,27 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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! Compute screening !
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!-------------------!
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call wall_time(tt0)
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_A =',tt1-tt0,' seconds'
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call wall_time(tt0)
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if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_B =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR =',tt1-tt0,' seconds'
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call wall_time(tt0)
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if(print_W) call print_excitation_energies('phRPA@RHF','singlet',nS,Om)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for print_excitation_energies =',tt1-tt0,' seconds'
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!--------------------------!
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! Compute spectral weights !
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!--------------------------!
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call wall_time(tt0)
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call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_excitation_density =',tt1-tt0,' seconds'
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!------------------------!
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! Compute GW self-energy !
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!------------------------!
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call wall_time(tt0)
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if(regularize) call GW_regularization(nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_regularization =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call GW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,EcGM,SigC,Z)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for GW_self_energy_diag =',tt1-tt0,' seconds'
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!-----------------------------------!
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! Solve the quasi-particle equation !
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@ -155,7 +130,6 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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! Linearized or graphical solution?
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call wall_time(tt0)
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eGWlin(:) = eHF(:) + Z(:)*SigC(:)
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if(linearize) then
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@ -173,8 +147,6 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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call GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eHF,eGW,Z)
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end if
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for QP =',tt1-tt0,' seconds'
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! Plot self-energy, renormalization factor, and spectral function
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@ -188,33 +160,20 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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! Compute the RPA correlation energy
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call wall_time(tt0)
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_A =',tt1-tt0,' seconds'
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call wall_time(tt0)
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if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR_B =',tt1-tt0,' seconds'
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call wall_time(tt0)
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for phLR =',tt1-tt0,' seconds'
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!--------------!
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! Dump results !
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!--------------!
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call wall_time(tt0)
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call print_RG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for print_RG0W0 =',tt1-tt0,' seconds'
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! Perform BSE calculation
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call wall_time(tt0)
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if(dophBSE) then
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call GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
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@ -265,10 +224,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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end if
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end if
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for phBSE =',tt1-tt0,' seconds'
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call wall_time(tt0)
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if(doppBSE) then
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call GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
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@ -285,8 +241,6 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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write(*,*)
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end if
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call wall_time(tt1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppBSE =',tt1-tt0,' seconds'
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! end if
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@ -300,7 +254,4 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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end if
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call wall_time(t1)
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write(*,'(A65,1X,F9.3,A8)') 'Wall time for RG0W0 =',t1-t0,' seconds'
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end subroutine
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