mirror of https://github.com/pfloos/quack
92 lines
1.7 KiB
Fortran
92 lines
1.7 KiB
Fortran
subroutine ppLR_D_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Dpp)
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! Compute the D matrix of the pp channel (without the diagonal term)
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: ispin
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integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
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double precision,intent(in) :: lambda
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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double precision,external :: Kronecker_delta
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integer :: i,j,k,l,ij,kl
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! Output variables
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double precision,intent(out) :: Dpp(nOO,nOO)
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! Build the D matrix for the singlet manifold
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if(ispin == 1) then
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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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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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Dpp(ij,kl) = lambda*(ERI(i,j,k,l) + ERI(i,j,l,k))/sqrt((1d0 + Kronecker_delta(i,j))*(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 if
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! Build the D matrix for the triplet manifold, the alpha-alpha block, or in the spin-orbital basis
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if(ispin == 2 .or. ispin == 4) then
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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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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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Dpp(ij,kl) = lambda*(ERI(i,j,k,l) - ERI(i,j,l,k))
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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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! Build the alpha-beta block of the D matrix
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if(ispin == 3) then
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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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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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Dpp(ij,kl) = lambda*ERI(i,j,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 if
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end subroutine
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