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time for GParquet

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This commit is contained in:
Pierre-Francois Loos 2025-03-21 11:46:15 +01:00
parent ec676b7025
commit 45fc92b764
1 changed files with 14 additions and 11 deletions
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25
src/Parquet/R_screened_integrals.f90
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@ -28,8 +28,9 @@ subroutine R_eh_singlet_screened_integral(nOrb,nC,nO,nR,nS,ERI,eh_sing_Gam,XpY,r
do b=nO+1,nOrb-nR
jb = jb + 1
do ia=1,nS
rho(p,q,ia) = rho(p,q,ia) + (2d0*ERI(p,j,q,b) - ERI(p,j,b,q))*XpY(ia,jb) &
+ 0d0*eh_sing_Gam(p,j,q,b) * XpY(ia,jb)
rho(p,q,ia) = rho(p,q,ia) &
+ (2d0*ERI(p,j,q,b) - ERI(p,j,b,q))*XpY(ia,jb) &
+ 1d0*eh_sing_Gam(p,j,q,b)*XpY(ia,jb)
end do
end do
end do
@ -70,7 +71,9 @@ subroutine R_eh_triplet_screened_integral(nOrb,nC,nO,nR,nS,ERI,eh_trip_Gam,XpY,r
do b=nO+1,nOrb-nR
jb = jb + 1
do ia=1,nS
rho(p,q,ia) = rho(p,q,ia) - ERI(p,j,b,q)*XpY(ia,jb) + 0d0*eh_trip_Gam(p,j,q,b) * XpY(ia,jb)
rho(p,q,ia) = rho(p,q,ia) &
- ERI(p,j,b,q)*XpY(ia,jb) &
+ 1d0*eh_trip_Gam(p,j,q,b)*XpY(ia,jb)
end do
end do
end do
@ -138,7 +141,7 @@ subroutine R_pp_singlet_screened_integral(nOrb,nC,nO,nV,nR,nOO,nVV,ERI,pp_sing_G
do d=c,nOrb-nR
cd = cd + 1
rho1(p,q,ab) = rho1(p,q,ab) &
+ (ERI(p,q,c,d) + ERI(p,q,d,c) + 0d0*pp_sing_Gam(p,q,c,d))*X1(cd,ab) &
+ (ERI(p,q,c,d) + ERI(p,q,d,c) + 1d0*pp_sing_Gam(p,q,c,d))*X1(cd,ab) &
/sqrt(1d0 + Kronecker_delta(c,d))
end do
end do
@ -148,7 +151,7 @@ subroutine R_pp_singlet_screened_integral(nOrb,nC,nO,nV,nR,nOO,nVV,ERI,pp_sing_G
do l=k,nO
kl = kl + 1
rho1(p,q,ab) = rho1(p,q,ab) &
+ (ERI(p,q,k,l) + ERI(p,q,l,k) + 0d0*pp_sing_Gam(p,q,k,l))*Y1(kl,ab) &
+ (ERI(p,q,k,l) + ERI(p,q,l,k) + 1d0*pp_sing_Gam(p,q,k,l))*Y1(kl,ab) &
/sqrt(1d0 + Kronecker_delta(k,l))
end do
end do
@ -165,7 +168,7 @@ subroutine R_pp_singlet_screened_integral(nOrb,nC,nO,nV,nR,nOO,nVV,ERI,pp_sing_G
do d=c,nOrb-nR
cd = cd + 1
rho2(p,q,ij) = rho2(p,q,ij) &
+ (ERI(p,q,c,d) + ERI(p,q,d,c) + 0d0*pp_sing_Gam(p,q,c,d))*X2(cd,ij) &
+ (ERI(p,q,c,d) + ERI(p,q,d,c) + 1d0*pp_sing_Gam(p,q,c,d))*X2(cd,ij) &
/sqrt(1d0 + Kronecker_delta(c,d))
end do
end do
@ -175,7 +178,7 @@ subroutine R_pp_singlet_screened_integral(nOrb,nC,nO,nV,nR,nOO,nVV,ERI,pp_sing_G
do l=k,nO
kl = kl + 1
rho2(p,q,ij) = rho2(p,q,ij) &
+ (ERI(p,q,k,l) + ERI(p,q,l,k) + 0d0*pp_sing_Gam(p,q,k,l))*Y2(kl,ij) &
+ (ERI(p,q,k,l) + ERI(p,q,l,k) + 1d0*pp_sing_Gam(p,q,k,l))*Y2(kl,ij) &
/sqrt(1d0 + Kronecker_delta(k,l))
end do
end do
@ -244,7 +247,7 @@ subroutine R_pp_triplet_screened_integral(nOrb,nC,nO,nV,nR,nOO,nVV,ERI,pp_trip_G
cd = cd + 1
rho1(p,q,ab) = rho1(p,q,ab) &
+ (ERI(p,q,c,d) - ERI(p,q,d,c) + 0d0*pp_trip_Gam(p,q,c,d))*X1(cd,ab)
+ (ERI(p,q,c,d) - ERI(p,q,d,c) + 1d0*pp_trip_Gam(p,q,c,d))*X1(cd,ab)
end do ! d
end do ! c
@ -255,7 +258,7 @@ subroutine R_pp_triplet_screened_integral(nOrb,nC,nO,nV,nR,nOO,nVV,ERI,pp_trip_G
kl = kl + 1
rho1(p,q,ab) = rho1(p,q,ab) &
+ (ERI(p,q,k,l) - ERI(p,q,l,k) + 0d0*pp_trip_Gam(p,q,k,l))*Y1(kl,ab)
+ (ERI(p,q,k,l) - ERI(p,q,l,k) + 1d0*pp_trip_Gam(p,q,k,l))*Y1(kl,ab)
end do ! l
end do ! k
end do ! b
@ -272,7 +275,7 @@ subroutine R_pp_triplet_screened_integral(nOrb,nC,nO,nV,nR,nOO,nVV,ERI,pp_trip_G
cd = cd + 1
rho2(p,q,ij) = rho2(p,q,ij) &
+ (ERI(p,q,c,d) - ERI(p,q,d,c) + 0d0*pp_trip_Gam(p,q,c,d))*X2(cd,ij)
+ (ERI(p,q,c,d) - ERI(p,q,d,c) + 1d0*pp_trip_Gam(p,q,c,d))*X2(cd,ij)
end do ! d
end do ! c
@ -282,7 +285,7 @@ subroutine R_pp_triplet_screened_integral(nOrb,nC,nO,nV,nR,nOO,nVV,ERI,pp_trip_G
kl = kl + 1
rho2(p,q,ij) = rho2(p,q,ij) &
+ (ERI(p,q,k,l) - ERI(p,q,l,k) + 0d0*pp_trip_Gam(p,q,k,l))*Y2(kl,ij)
+ (ERI(p,q,k,l) - ERI(p,q,l,k) + 1d0*pp_trip_Gam(p,q,k,l))*Y2(kl,ij)
end do ! l
end do ! k
end do ! j