mirror of
https://github.com/pfloos/quack
synced 2024-06-02 03:15:31 +02:00
117 lines
2.8 KiB
Fortran
117 lines
2.8 KiB
Fortran
subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,lambda,&
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e,ERI_aaaa,ERI_aabb,ERI_bbbb,D_pp)
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! Compute linear response
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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
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nHaa
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integer,intent(in) :: nHab
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integer,intent(in) :: nHbb
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integer,intent(in) :: nHt
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double precision,intent(in) :: lambda
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double precision,intent(in) :: e(nBas,nspin)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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! Local variables
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double precision :: eF
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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) :: D_pp(nHt,nHt)
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eF = 0d0
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!-----------------------------------------------
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! Build D matrix for spin-conserved transitions
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!-----------------------------------------------
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if(ispin == 1) then
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! abab block
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ij = 0
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do i=nC(1)+1,nO(1)
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do j=nC(2)+1,nO(2)
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ij = ij + 1
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kl = 0
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do k=nC(1)+1,nO(1)
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do l=nC(2)+1,nO(2)
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kl = kl + 1
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D_pp(ij,kl) = -(e(i,1) + e(j,2))*Kronecker_delta(i,k)&
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*Kronecker_delta(j,l) +lambda*ERI_aabb(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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!-----------------------------------------------
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! Build D matrix for spin-flip transitions
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!-----------------------------------------------
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if(ispin == 2) then
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! aaaa block
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ij = 0
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do i=nC(1)+1,nO(1)
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do j=i+1,nO(1)
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ij = ij + 1
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kl = 0
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do k=nC(1)+1,nO(1)
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do l=k+1,nO(1)
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kl = kl + 1
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D_pp(ij,kl) = -(e(i,1) + e(j,1) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
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+ lambda*(ERI_aaaa(i,j,k,l) - ERI_aaaa(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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if (ispin == 3) then
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! bbbb block
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ij = 0
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do i=nC(2)+1,nO(2)
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do j=i+1,nO(2)
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ij = ij + 1
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kl = 0
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do k=nC(2)+1,nO(2)
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do l=k+1,nO(2)
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kl = kl + 1
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D_pp(ij,kl) = -(e(i,2) + e(j,2) - eF)*Kronecker_delta(i,k) &
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*Kronecker_delta(j,l) + lambda*(ERI_bbbb(i,j,k,l) - ERI_bbbb(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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end subroutine unrestricted_linear_response_D_pp
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