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ok with spin adaptation
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@ -153,9 +153,9 @@ subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
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write(*,*) 'Computing eh effective interaction...'
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call wall_time(start_t)
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!call R_eh_Gamma(nOrb,nC,nO,nV,nR,nS,nOO,nVV, &
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! old_eh_Om,eh_rho,old_ee_Om,ee_rho,old_hh_Om,hh_rho, &
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! eh_Gam)
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call G_eh_Gamma(nOrb,nC,nO,nV,nR,nS,nOO,nVV, &
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old_eh_Om,eh_rho,old_ee_Om,ee_rho,old_hh_Om,hh_rho, &
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eh_Gam)
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call wall_time(end_t)
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t = end_t - start_t
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@ -30,31 +30,21 @@ subroutine G_eh_Gamma(nOrb,nC,nO,nV,nR,nS,nOO,nVV, &
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do q = nC+1, nOrb-nR
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do p = nC+1, nOrb-nR
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! do n=1,nS
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! eh_sing_Gam(p,q,r,s) = eh_sing_Gam(p,q,r,s) &
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! + eh_sing_rho(s,p,n)*eh_sing_rho(q,r,n)/eh_sing_Om(n) &
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! + 3d0 * eh_trip_rho(s,p,n)*eh_trip_rho(q,r,n)/eh_trip_Om(n)
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! end do
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do n=1,nS
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eh_Gam(p,q,r,s) = eh_Gam(p,q,r,s) &
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+ eh_rho(s,p,n)*eh_rho(q,r,n)/eh_Om(n) &
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+ eh_rho(p,s,n)*eh_rho(r,q,n)/eh_Om(n)
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end do
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! do n=1,nVVs
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! eh_sing_Gam(p,q,r,s) = eh_sing_Gam(p,q,r,s) &
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! + ee_sing_rho(p,q,n)*ee_sing_rho(r,s,n)/ee_sing_Om(n)
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! end do
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do n=1,nVV
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eh_Gam(p,q,r,s) = eh_Gam(p,q,r,s) &
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+ 2d0 * ee_rho(p,q,n)*ee_rho(r,s,n)/ee_Om(n)
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end do
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! do n=1,nOOs
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! eh_sing_Gam(p,q,r,s) = eh_sing_Gam(p,q,r,s) &
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! - hh_sing_rho(p,q,n)*hh_sing_rho(r,s,n)/hh_sing_Om(n)
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! end do
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! do n=1,nVVt
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! eh_sing_Gam(p,q,r,s) = eh_sing_Gam(p,q,r,s) &
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! + 3d0 * ee_trip_rho(p,q,n)*ee_trip_rho(r,s,n)/ee_trip_Om(n)
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! end do
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! do n=1,nOOt
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! eh_sing_Gam(p,q,r,s) = eh_sing_Gam(p,q,r,s) &
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! - 3d0 * hh_trip_rho(p,q,n)*hh_trip_rho(r,s,n)/hh_trip_Om(n)
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! end do
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do n=1,nOO
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eh_Gam(p,q,r,s) = eh_Gam(p,q,r,s) &
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- 2d0 * hh_rho(p,q,n)*hh_rho(r,s,n)/hh_Om(n)
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end do
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enddo
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enddo
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@ -39,7 +39,9 @@ subroutine G_eh_screened_integral(nOrb,nC,nO,nR,nS,ERI,eh_Gam,XpY,XmY,rho)
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!+ (ERI(p,j,q,b) - ERI(p,j,b,q))*XpY(ia,jb) &
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+ (ERI(p,j,q,b) - ERI(p,j,b,q))*X &
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+ (ERI(p,b,q,j) - ERI(p,b,j,q))*Y &
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+ 0d0*eh_Gam(p,j,q,b)*XpY(ia,jb)
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+ 1d0*eh_Gam(p,j,q,b)*X &
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+ 1d0*eh_Gam(p,b,q,j)*Y
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end do
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end do
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@ -59,7 +61,6 @@ subroutine G_pp_screened_integral(nOrb,nC,nO,nV,nR,nOO,nVV,ERI,pp_Gam,X1,Y1,rho1
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! Input variables
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integer,intent(in) :: nOrb,nC,nO,nV,nR
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double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
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double precision,intent(in) :: pp_Gam(nOrb,nOrb,nOrb,nOrb)
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@ -43,7 +43,7 @@ subroutine R_pp_singlet_Gamma(nOrb,nC,nR,nS,eh_sing_Om,eh_sing_rho,eh_trip_Om,eh
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+ 1.5d0 * eh_trip_rho(p,s,n)*eh_trip_rho(r,q,n)/eh_trip_Om(n)
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end do
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pp_sing_Gam(p,q,r,s) = pp_sing_Gam(p,q,r,s)/sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(r,s)))
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! pp_sing_Gam(p,q,r,s) = pp_sing_Gam(p,q,r,s)/sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(r,s)))
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end do
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end do
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@ -36,7 +36,8 @@ subroutine R_eh_singlet_screened_integral(nOrb,nC,nO,nR,nS,ERI,eh_sing_Gam,XpY,X
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rho(p,q,ia) = rho(p,q,ia) &
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+ (2d0*ERI(p,j,q,b) - ERI(p,j,b,q))*X &
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+ (2d0*ERI(p,b,q,j) - ERI(p,b,j,q))*Y &
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+ 0d0*eh_sing_Gam(p,j,q,b)*XpY(ia,jb)
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+ 1d0*eh_sing_Gam(p,j,q,b)*X &
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+ 1d0*eh_sing_Gam(p,b,q,j)*Y
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end do
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end do
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@ -86,7 +87,8 @@ subroutine R_eh_triplet_screened_integral(nOrb,nC,nO,nR,nS,ERI,eh_trip_Gam,XpY,X
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rho(p,q,ia) = rho(p,q,ia) &
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- ERI(p,j,b,q)*X &
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- ERI(p,b,j,q)*Y &
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+ 0d0*eh_trip_Gam(p,j,q,b)*XpY(ia,jb)
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+ 1d0*eh_trip_Gam(p,j,q,b)*X &
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+ 1d0*eh_trip_Gam(p,b,q,j)*Y
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end do
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end do
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end do
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