mirror of
https://github.com/pfloos/quack
synced 2025-01-10 21:18:23 +01:00
149 lines
5.0 KiB
Fortran
149 lines
5.0 KiB
Fortran
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subroutine GF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,OmBSE,KD_dyn,ZD_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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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,m
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integer :: e
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integer :: ij,kl
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! Output variables
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double precision,intent(out) :: KC_dyn(nOO,nOO)
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double precision,intent(out) :: ZC_dyn(nOO,nOO)
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! Initialization
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KD_dyn(:,:) = 0d0
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ZD_dyn(:,:) = 0d0
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! Second-order correlation kernel for the block D of 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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do m=nC+1,nO
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do e=nO+1,nBas-nR
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dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(j)
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num = 2d0*ERI(i,e,k,m)*ERI(j,m,l,e) - ERI(i,e,k,m)*ERI(j,m,e,l) &
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- ERI(i,e,m,k)*ERI(j,m,l,e) + 2d0*ERI(i,e,m,k)*ERI(j,m,e,l)
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KD_dyn(ia,jb) = KD_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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ZD_dyn(ia,jb) = ZD_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(i)
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num = 2d0*ERI(j,e,k,m)*ERI(i,m,l,e) - ERI(j,e,k,m)*ERI(i,m,e,l) &
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- ERI(j,e,m,k)*ERI(i,m,l,e) + 2d0*ERI(j,e,m,k)*ERI(i,m,e,l)
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KD_dyn(ia,jb) = KD_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
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ZD_dyn(ia,jb) = ZD_dyn(ia,jb) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(i)
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num = 2d0*ERI(i,m,k,e)*ERI(j,e,l,m) - ERI(i,m,k,e)*ERI(j,e,m,l) &
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- ERI(i,m,e,k)*ERI(j,e,l,m) + 2d0*ERI(i,m,e,k)*ERI(j,e,m,l)
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KD_dyn(ia,jb) = KD_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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ZD_dyn(ia,jb) = ZD_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(j)
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num = 2d0*ERI(j,m,k,e)*ERI(i,e,l,m) - ERI(j,m,k,e)*ERI(i,e,m,l) &
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- ERI(j,m,e,k)*ERI(i,e,l,m) + 2d0*ERI(j,m,e,k)*ERI(i,e,m,l)
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KD_dyn(ia,jb) = KD_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
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ZD_dyn(ia,jb) = ZD_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 D of the triplet manifold
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if(ispin == 2) 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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do m=nC+1,nO
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do e=nO+1,nBas-nR
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dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(j)
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num = 2d0*ERI(i,e,k,m)*ERI(j,m,l,e) - ERI(i,e,k,m)*ERI(j,m,e,l) - ERI(i,e,m,k)*ERI(j,m,l,e)
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KD_dyn(ia,jb) = KD_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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ZD_dyn(ia,jb) = ZD_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(i)
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num = 2d0*ERI(j,e,k,m)*ERI(i,m,l,e) - ERI(j,e,k,m)*ERI(i,m,e,l) - ERI(j,e,m,k)*ERI(i,m,l,e)
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KD_dyn(ia,jb) = KD_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
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ZD_dyn(ia,jb) = ZD_dyn(ia,jb) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(i)
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num = 2d0*ERI(i,m,k,e)*ERI(j,e,l,m) - ERI(i,m,k,e)*ERI(j,e,m,l) - ERI(i,m,e,k)*ERI(j,e,l,m)
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KD_dyn(ia,jb) = KD_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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ZD_dyn(ia,jb) = ZD_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(j)
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num = 2d0*ERI(j,m,k,e)*ERI(i,e,l,m) - ERI(j,m,k,e)*ERI(i,e,m,l) - ERI(j,m,e,k)*ERI(i,e,l,m)
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KD_dyn(ia,jb) = KD_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
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ZD_dyn(ia,jb) = ZD_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
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