From 45fc92b764cf387eaf3a5e2b96be5b6612ba7515 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 21 Mar 2025 11:46:15 +0100 Subject: [PATCH] time for GParquet --- src/Parquet/R_screened_integrals.f90 | 25 ++++++++++++++----------- 1 file changed, 14 insertions(+), 11 deletions(-) diff --git a/src/Parquet/R_screened_integrals.f90 b/src/Parquet/R_screened_integrals.f90 index 2d885cc..2011dd8 100644 --- a/src/Parquet/R_screened_integrals.f90 +++ b/src/Parquet/R_screened_integrals.f90 @@ -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