mirror of
https://github.com/pfloos/quack
synced 2024-06-18 03:05:31 +02:00
118 lines
2.7 KiB
Fortran
118 lines
2.7 KiB
Fortran
subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,nHaa, &
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nHab,nHbb,nHt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,B_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) :: nPaa
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integer,intent(in) :: nPab
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integer,intent(in) :: nPbb
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integer,intent(in) :: nPt
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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) :: 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,a,b,c,d,ij,ab
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! Output variables
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double precision,intent(out) :: B_pp(nPt,nHt)
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eF = 0d0
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!-----------------------------------------------
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! Build B 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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ab = 0
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do a=nO(1)+1,nBas-nR(1)
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do b=nO(2)+1,nBas-nR(2)
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ab = ab + 1
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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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B_pp(ab,ij) = lambda*ERI_aabb(a,b,i,j)
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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 B 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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ab = 0
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do a=nO(1)+1,nBas-nR(1)
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do b=a+1,nBas-nR(1)
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ab = ab + 1
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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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B_pp(ab,ij) = lambda*(ERI_aaaa(a,b,i,j) - ERI_aaaa(a,b,j,i))
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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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ab = 0
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do a=nO(2)+1,nBas-nR(2)
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do b=a+1,nBas-nR(2)
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ab = ab + 1
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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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B_pp(ab,ij) = lambda*(ERI_bbbb(a,b,i,j) - ERI_bbbb(a,b,j,i))
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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_B_pp
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