diff --git a/src/GT/GTpp_excitation_density.f90 b/src/GT/GTpp_excitation_density.f90 index 8b4b1c2..fe86ef3 100644 --- a/src/GT/GTpp_excitation_density.f90 +++ b/src/GT/GTpp_excitation_density.f90 @@ -49,8 +49,6 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1 if(ispin == 1) then - print*, "ispin = ", ispin - !$OMP PARALLEL DEFAULT(NONE) & !$OMP PRIVATE(p, q, a, b, ab, c, d, cd, i, j, ij, k, l, kl) & !$OMP SHARED(nC, nBas, nR, nO, rho1, rho2, ERI, X1, Y1, X2, Y2) @@ -129,8 +127,6 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1 if(ispin == 2 .or. ispin == 4) then - print*, "ispin = ", ispin - !$OMP PARALLEL DEFAULT(NONE) & !$OMP PRIVATE(p, q, a, b, ab, c, d, cd, i, j, ij, k, l, kl) & !$OMP SHARED(nC, nBas, nR, nO, rho1, rho2, ERI, X1, Y1, X2, Y2) @@ -218,8 +214,6 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1 if(ispin == 3) then - print*, "ispin = ", ispin - dim_1 = (nBas - nO) * (nBas - nO) dim_2 = nO * nO diff --git a/src/GT/RG0T0pp.f90 b/src/GT/RG0T0pp.f90 index 2975934..5954adf 100644 --- a/src/GT/RG0T0pp.f90 +++ b/src/GT/RG0T0pp.f90 @@ -64,10 +64,6 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d double precision,allocatable :: eGT(:) double precision,allocatable :: eGTlin(:) - double precision :: t0, t1 - double precision :: tt0, tt1 - - call wall_time(t0) ! Output variables @@ -127,25 +123,11 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs)) - call wall_time(tt0) call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eHF,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(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eHF,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_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp) - call wall_time(tt1) - write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_B = ',tt1-tt0,' seconds' - call wall_time(tt0) call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin)) - call wall_time(tt1) - write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR = ',tt1-tt0,' seconds' deallocate(Bpp,Cpp,Dpp) @@ -164,25 +146,11 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt)) - call wall_time(tt0) call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eHF,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(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eHF,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_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp) - call wall_time(tt1) - write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_B = ',tt1-tt0,' seconds' - call wall_time(tt0) call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin)) - call wall_time(tt1) - write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR = ',tt1-tt0,' seconds' deallocate(Bpp,Cpp,Dpp) @@ -196,24 +164,17 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d ! iblock = 1 iblock = 3 - call wall_time(tt0) call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) - call wall_time(tt1) - write(*,'(A65,1X,F9.3,A8)') 'Wall time for GTpp_excitation_density = ',tt1-tt0,' seconds' ! iblock = 2 iblock = 4 - call wall_time(tt0) call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) - call wall_time(tt1) - write(*,'(A65,1X,F9.3,A8)') 'Wall time for GTpp_excitation_density = ',tt1-tt0,' seconds' !---------------------------------------------- ! Compute T-matrix version of the self-energy !---------------------------------------------- - call wall_time(tt0) if(regularize) then call GTpp_regularization(nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Om1s,rho1s,Om2s,rho2s) call GTpp_regularization(nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Om1t,rho1t,Om2t,rho2t) @@ -221,15 +182,11 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, & Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z) - call wall_time(tt1) - write(*,'(A65,1X,F9.3,A8)') 'Wall time for self-energy = ',tt1-tt0,' seconds' !---------------------------------------------- ! Solve the quasi-particle equation !---------------------------------------------- - call wall_time(tt0) - eGTlin(:) = eHF(:) + Z(:)*Sig(:) if(linearize) then @@ -249,9 +206,6 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d end if - call wall_time(tt1) - write(*,'(A65,1X,F9.3,A8)') 'Wall time to solve QP = ',tt1-tt0,' seconds' - ! call GTpp_plot_self_energy(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, & ! Om1t,rho1t,Om2t,rho2t) @@ -281,25 +235,11 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt)) - call wall_time(tt0) call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,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(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,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_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp) - call wall_time(tt1) - write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR_B = ',tt1-tt0,' seconds' - call wall_time(tt0) call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin)) - call wall_time(tt1) - write(*,'(A65,1X,F9.3,A8)') 'Wall time for ppLR = ',tt1-tt0,' seconds' deallocate(Bpp,Cpp,Dpp) @@ -399,7 +339,4 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d end if - call wall_time(t1) - write(*,'(A65,1X,F9.3,A8)') 'Total Wall time for RG0T0pp = ',t1-t0,' seconds' - end subroutine