diff --git a/src/GW/SRG_self_energy.f90 b/src/GW/SRG_self_energy.f90 index 13c8005..04e27b4 100644 --- a/src/GW/SRG_self_energy.f90 +++ b/src/GW/SRG_self_energy.f90 @@ -48,7 +48,7 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z) !$OMP SHARED(SigC,rho,eta,nS,nC,nO,nBas,nR,e,Om) & !$OMP PRIVATE(m,i,q,p,Dpim,Dqim) & !$OMP DEFAULT(NONE) - !$OMP DO + !$OMP DO do q=nC+1,nBas-nR do p=nC+1,nBas-nR do m=1,nS diff --git a/src/LR/ppLR_C.f90 b/src/LR/ppLR_C.f90 index 56f686e..c74b2dd 100644 --- a/src/LR/ppLR_C.f90 +++ b/src/LR/ppLR_C.f90 @@ -59,25 +59,29 @@ subroutine ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,lambda,e,ERI,Cpp) ! Build C matrix for the triplet manifold, or alpha-alpha block, or in the spin-orbital basis if(ispin == 2 .or. ispin == 4) then - - ab = 0 - do a=nO+1,nBas-nR - do b=a+1,nBas-nR - ab = ab + 1 - cd = 0 - do c=nO+1,nBas-nR - do d=c+1,nBas-nR - cd = cd + 1 + !$OMP PARALLEL & + !$OMP SHARED(Cpp,lambda,ERI,e,eF,nC,nO,nBas,nR) & + !$OMP PRIVATE(c,d,a,b,ab,cd) & + !$OMP DEFAULT(NONE) + !$OMP DO + do c=nO+1,nBas-nR + do d=c+1,nBas-nR + cd = (c-(nO+1))*(nBas-nR-(nO+1)) - (c-1-(nO+1))*(c-(nO+1))/2 + d - c + do a=nO+1,nBas-nR + do b=a+1,nBas-nR + ab = (a-(nO+1))*(nBas-nR-(nO+1)) - (a-1-(nO+1))*(a-(nO+1))/2 + b - a - Cpp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) & - + lambda*(ERI(a,b,c,d) - ERI(a,b,d,c)) + Cpp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) & + + lambda*(ERI(a,b,c,d) - ERI(a,b,d,c)) end do end do end do - end do + end do + !$OMP END DO + !$OMP END PARALLEL - end if + end if ! Build the alpha-beta block of the C matrix diff --git a/src/make_ninja.py b/src/make_ninja.py index 1ac16ed..37a21c3 100755 --- a/src/make_ninja.py +++ b/src/make_ninja.py @@ -78,8 +78,8 @@ FIX_ORDER_OF_LIBS=-Wl,--start-group if sys.platform in ["linux", "linux2"]: - compiler = compile_gfortran_linux -# compiler = compile_ifort_linux +# compiler = compile_gfortran_linux + compiler = compile_ifort_linux elif sys.platform == "darwin": compiler = compile_gfortran_mac else: