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https://github.com/pfloos/quack
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169 lines
5.1 KiB
Fortran
169 lines
5.1 KiB
Fortran
subroutine BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,OmBSE,A_dyn,ZA_dyn)
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! Compute the resonant part of the dynamic BSE2 matrix
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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,nS
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double precision,intent(in) :: eta
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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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double precision,intent(in) :: eGF(nBas)
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double precision,intent(in) :: OmBSE
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! Local variables
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double precision :: dem,num
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integer :: i,j,k,l
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integer :: a,b,c,d
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integer :: ia,jb
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! Output variables
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double precision,intent(out) :: A_dyn(nS,nS)
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double precision,intent(out) :: ZA_dyn(nS,nS)
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! Initialization
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A_dyn(:,:) = 0d0
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ZA_dyn(:,:) = 0d0
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! Second-order correlation kernel for the block A of the singlet manifold
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if(ispin == 1) then
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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do k=nC+1,nO
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do c=nO+1,nBas-nR
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dem = OmBSE - eGF(a) + eGF(k) - eGF(c) + eGF(j)
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num = 2d0*ERI(j,k,i,c)*ERI(a,c,b,k) - ERI(j,k,i,c)*ERI(a,c,k,b) &
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- ERI(j,k,c,i)*ERI(a,c,b,k) + 2d0*ERI(j,k,c,i)*ERI(a,c,k,b)
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A_dyn(ia,jb) = A_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = OmBSE + eGF(i) - eGF(c) + eGF(k) - eGF(b)
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num = 2d0*ERI(j,c,i,k)*ERI(a,k,b,c) - ERI(j,c,i,k)*ERI(a,k,c,b) &
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- ERI(j,c,k,i)*ERI(a,k,b,c) + 2d0*ERI(j,c,k,i)*ERI(a,k,c,b)
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A_dyn(ia,jb) = A_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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end do
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end do
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do c=nO+1,nBas-nR
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do d=nO+1,nBas-nR
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dem = OmBSE + eGF(i) + eGF(j) - eGF(c) - eGF(d)
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num = 2d0*ERI(a,j,c,d)*ERI(c,d,i,b) - ERI(a,j,c,d)*ERI(c,d,b,i) &
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- ERI(a,j,d,c)*ERI(c,d,i,b) + 2d0*ERI(a,j,d,c)*ERI(c,d,b,i)
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A_dyn(ia,jb) = A_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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end do
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end do
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do k=nC+1,nO
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do l=nC+1,nO
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dem = OmBSE - eGF(a) - eGF(b) + eGF(k) + eGF(l)
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num = 2d0*ERI(a,j,k,l)*ERI(k,l,i,b) - ERI(a,j,k,l)*ERI(k,l,b,i) &
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- ERI(a,j,l,k)*ERI(k,l,i,b) + 2d0*ERI(a,j,l,k)*ERI(k,l,b,i)
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A_dyn(ia,jb) = A_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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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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! Second-order correlation kernel for the block A of the triplet manifold
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if(ispin == 2) then
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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do k=nC+1,nO
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do c=nO+1,nBas-nR
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dem = OmBSE - eGF(a) + eGF(k) - eGF(c) + eGF(j)
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num = 2d0*ERI(j,k,i,c)*ERI(a,c,b,k) - ERI(j,k,i,c)*ERI(a,c,k,b) - ERI(j,k,c,i)*ERI(a,c,b,k)
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A_dyn(ia,jb) = A_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = OmBSE + eGF(i) - eGF(c) + eGF(k) - eGF(b)
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num = 2d0*ERI(j,c,i,k)*ERI(a,k,b,c) - ERI(j,c,i,k)*ERI(a,k,c,b) - ERI(j,c,k,i)*ERI(a,k,b,c)
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A_dyn(ia,jb) = A_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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end do
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end do
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do c=nO+1,nBas-nR
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do d=nO+1,nBas-nR
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dem = OmBSE + eGF(i) + eGF(j) - eGF(c) - eGF(d)
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num = ERI(a,j,c,d)*ERI(c,d,b,i) + ERI(a,j,d,c)*ERI(c,d,i,b)
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A_dyn(ia,jb) = A_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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end do
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end do
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do k=nC+1,nO
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do l=nC+1,nO
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dem = OmBSE - eGF(a) - eGF(b) + eGF(k) + eGF(l)
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num = ERI(a,j,k,l)*ERI(k,l,b,i) + ERI(a,j,l,k)*ERI(k,l,i,b)
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A_dyn(ia,jb) = A_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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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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end subroutine BSE2_A_matrix_dynamic
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