mirror of https://github.com/pfloos/quack
261 lines
6.9 KiB
Fortran
261 lines
6.9 KiB
Fortran
subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2)
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! Compute excitation densities for T-matrix self-energy
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implicit none
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! Input variables
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integer,intent(in) :: ispin
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: X1(nVV,nVV)
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double precision,intent(in) :: Y1(nOO,nVV)
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double precision,intent(in) :: X2(nVV,nOO)
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double precision,intent(in) :: Y2(nOO,nOO)
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! Local variables
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integer :: i,j,k,l
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integer :: a,b,c,d
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integer :: p,q
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integer :: ab,cd,ij,kl
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double precision,external :: Kronecker_delta
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! Output variables
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double precision,intent(out) :: rho1(nBas,nBas,nVV)
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double precision,intent(out) :: rho2(nBas,nBas,nOO)
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! Initialization
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rho1(:,:,:) = 0d0
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rho2(:,:,:) = 0d0
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!----------------------------------------------
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! Singlet manifold
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!----------------------------------------------
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if(ispin == 1) then
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!$OMP PARALLEL &
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!$OMP SHARED(nC,nBas,nR,nO,nVV,nOO,rho1,rho2,ERI,X1,Y1,X2,Y2) &
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!$OMP PRIVATE(q,p,ab,cd,kl,ij) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do q=nC+1,nBas-nR
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do p=nC+1,nBas-nR
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ab = 0
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do a=nO+1,nBas-nR
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do b=a,nBas-nR
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ab = ab + 1
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cd = 0
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do c=nO+1,nBas-nR
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do d=c,nBas-nR
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cd = cd + 1
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rho1(p,q,ab) = rho1(p,q,ab) &
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+ (ERI(p,q,c,d) + ERI(p,q,d,c))*X1(cd,ab)/ &
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(1d0 + Kronecker_delta(c,d))
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! sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(c,d)))
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end do
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end do
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kl = 0
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do k=nC+1,nO
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do l=k,nO
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kl = kl + 1
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rho1(p,q,ab) = rho1(p,q,ab) &
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+ (ERI(p,q,k,l) + ERI(p,q,l,k))*Y1(kl,ab)/ &
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(1d0 + Kronecker_delta(k,l))
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! sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(k,l)))
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end do
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end do
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end do
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end do
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ij = 0
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do i=nC+1,nO
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do j=i,nO
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ij = ij + 1
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cd = 0
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do c=nO+1,nBas-nR
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do d=c,nBas-nR
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cd = cd + 1
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rho2(p,q,ij) = rho2(p,q,ij) &
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+ (ERI(p,q,c,d) + ERI(p,q,d,c))*X2(cd,ij)/ &
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(1d0 + Kronecker_delta(c,d))
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! sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(c,d)))
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end do
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end do
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kl = 0
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do k=nC+1,nO
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do l=k,nO
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kl = kl + 1
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rho2(p,q,ij) = rho2(p,q,ij) &
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+ (ERI(p,q,k,l) + ERI(p,q,l,k))*Y2(kl,ij)/ &
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(1d0 + Kronecker_delta(k,l))
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! sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(k,l)))
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end do
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end do
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end do
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end do
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end do
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end do
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!$OMP END DO
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!$OMP END PARALLEL
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end if
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!----------------------------------------------
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! Triplet manifold
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!----------------------------------------------
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if(ispin == 2 .or. ispin == 4) then
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do q=nC+1,nBas-nR
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do p=nC+1,nBas-nR
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! do ab=1,nVV
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ab = 0
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do a=nO+1,nBas-nR
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do b=a+1,nBas-nR
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ab = ab + 1
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cd = 0
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do c=nO+1,nBas-nR
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do d=c+1,nBas-nR
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cd = cd + 1
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rho1(p,q,ab) = rho1(p,q,ab) &
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+ (ERI(p,q,c,d) - ERI(p,q,d,c))*X1(cd,ab)
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end do
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end do
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kl = 0
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do k=nC+1,nO
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do l=k+1,nO
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kl = kl + 1
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rho1(p,q,ab) = rho1(p,q,ab) &
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+ (ERI(p,q,k,l) - ERI(p,q,l,k))*Y1(kl,ab)
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end do
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end do
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end do
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end do
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! do ij=1,nOO
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ij = 0
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do i=nC+1,nO
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do j=i+1,nO
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ij = ij + 1
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cd = 0
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do c=nO+1,nBas-nR
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do d=c+1,nBas-nR
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cd = cd + 1
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rho2(p,q,ij) = rho2(p,q,ij) &
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+ (ERI(p,q,c,d) - ERI(p,q,d,c))*X2(cd,ij)
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end do
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end do
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kl = 0
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do k=nC+1,nO
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do l=k+1,nO
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kl = kl + 1
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rho2(p,q,ij) = rho2(p,q,ij) &
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+ (ERI(p,q,k,l) - ERI(p,q,l,k))*Y2(kl,ij)
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end do
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end do
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end do
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end do
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end do
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end do
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end if
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!----------------------------------------------
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! alpha-beta block
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!----------------------------------------------
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if(ispin == 3) then
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!$OMP PARALLEL &
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!$OMP SHARED(nC,nBas,nR,nO,nVV,nOO,rho1,rho2,ERI,X1,Y1,X2,Y2) &
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!$OMP PRIVATE(q,p,ab,cd,kl,ij,c,d,k,l) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do q=nC+1,nBas-nR
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do p=nC+1,nBas-nR
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! do ab=1,nVV
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ab = 0
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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ab = ab + 1
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cd = 0
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do c=nO+1,nBas-nR
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do d=nO+1,nBas-nR
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cd = cd + 1
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rho1(p,q,ab) = rho1(p,q,ab) + ERI(p,q,c,d)*X1(cd,ab)
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end do
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end do
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kl = 0
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do k=nC+1,nO
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do l=nC+1,nO
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kl = kl + 1
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rho1(p,q,ab) = rho1(p,q,ab) + ERI(p,q,k,l)*Y1(kl,ab)
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end do
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end do
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end do
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end do
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! do ij=1,nOO
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ij = 0
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do i=nC+1,nO
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do j=nC+1,nO
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ij = ij + 1
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cd = 0
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do c=nO+1,nBas-nR
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do d=nO+1,nBas-nR
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cd = cd + 1
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rho2(p,q,ij) = rho2(p,q,ij) + ERI(p,q,c,d)*X2(cd,ij)
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end do
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end do
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kl = 0
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do k=nC+1,nO
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do l=nC+1,nO
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kl = kl + 1
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rho2(p,q,ij) = rho2(p,q,ij) + ERI(p,q,k,l)*Y2(kl,ij)
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end do
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end do
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end do
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end do
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end do
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end do
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!$OMP END DO
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!$OMP END PARALLEL
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end if
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end subroutine
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