mirror of https://github.com/pfloos/quack
138 lines
4.1 KiB
Fortran
138 lines
4.1 KiB
Fortran
subroutine GF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_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
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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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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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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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! Local variables
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double precision :: dem,num
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integer :: i,j,k,a,b,c
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integer :: ab,ij
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! Output variables
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double precision,intent(out) :: KB_dyn(nVV,nOO)
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! Initialization
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KB_dyn(:,:) = 0d0
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! Second-order correlation kernel for the block B of the singlet manifold
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if(ispin == 1) then
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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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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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do k=nC+1,nO
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do c=nO+1,nBas-nR
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dem = eGF(j) + eGF(k) - eGF(c) - eGF(b)
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num = 2d0*ERI(a,k,i,c)*ERI(b,c,j,k) - ERI(a,k,i,c)*ERI(b,c,k,j) &
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- ERI(a,k,c,i)*ERI(b,c,j,k) + 2d0*ERI(a,k,c,i)*ERI(b,c,k,j)
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KB_dyn(ab,ij) = KB_dyn(ab,ij) + 0.5d0*num*dem/(dem**2 + eta**2)
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dem = eGF(j) + eGF(k) - eGF(c) - eGF(a)
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num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) &
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- ERI(b,k,c,i)*ERI(a,c,j,k) + 2d0*ERI(b,k,c,i)*ERI(a,c,k,j)
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KB_dyn(ab,ij) = KB_dyn(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**2)
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dem = eGF(i) + eGF(k) - eGF(c) - eGF(a)
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num = 2d0*ERI(a,c,i,k)*ERI(b,k,j,c) - ERI(a,c,i,k)*ERI(b,k,c,j) &
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- ERI(a,c,k,i)*ERI(b,k,j,c) + 2d0*ERI(a,c,k,i)*ERI(b,k,c,j)
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KB_dyn(ab,ij) = KB_dyn(ab,ij) + 0.5d0*num*dem/(dem**2 + eta**2)
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dem = eGF(i) + eGF(k) - eGF(c) - eGF(b)
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num = 2d0*ERI(b,c,i,k)*ERI(a,k,j,c) - ERI(b,c,i,k)*ERI(a,k,c,j) &
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- ERI(b,c,k,i)*ERI(a,k,j,c) + 2d0*ERI(b,c,k,i)*ERI(a,k,c,j)
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KB_dyn(ab,ij) = KB_dyn(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**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 B of the triplet manifold
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if(ispin == 2) then
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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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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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do k=nC+1,nO
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do c=nO+1,nBas-nR
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dem = eGF(j) + eGF(k) - eGF(c) - eGF(b)
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num = 2d0*ERI(a,k,i,c)*ERI(b,c,j,k) - ERI(a,k,i,c)*ERI(b,c,k,j) - ERI(a,k,c,i)*ERI(b,c,j,k)
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KB_dyn(ab,ij) = KB_dyn(ab,ij) + 0.5d0*num*dem/(dem**2 + eta**2)
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dem = eGF(j) + eGF(k) - eGF(c) - eGF(a)
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num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) - ERI(b,k,c,i)*ERI(a,c,j,k)
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KB_dyn(ab,ij) = KB_dyn(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**2)
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dem = eGF(i) + eGF(k) - eGF(c) - eGF(a)
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num = 2d0*ERI(a,c,i,k)*ERI(b,k,j,c) - ERI(a,c,i,k)*ERI(b,k,c,j) - ERI(a,c,k,i)*ERI(b,k,j,c)
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KB_dyn(ab,ij) = KB_dyn(ab,ij) + 0.5d0*num*dem/(dem**2 + eta**2)
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dem = eGF(i) + eGF(k) - eGF(c) - eGF(b)
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num = 2d0*ERI(b,c,i,k)*ERI(a,k,j,c) - ERI(b,c,i,k)*ERI(a,k,c,j) - ERI(b,c,k,i)*ERI(a,k,j,c)
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KB_dyn(ab,ij) = KB_dyn(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**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
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