diff --git a/src/GW/GW_ppBSE.f90 b/src/GW/GW_ppBSE.f90 index e26b2e1..371836d 100644 --- a/src/GW/GW_ppBSE.f90 +++ b/src/GW/GW_ppBSE.f90 @@ -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 diff --git a/src/GW/RG0W0.f90 b/src/GW/RG0W0.f90 index 1bd18e0..65ffb4d 100644 --- a/src/GW/RG0W0.f90 +++ b/src/GW/RG0W0.f90 @@ -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