mirror of https://github.com/pfloos/quack
95 lines
2.3 KiB
Fortran
95 lines
2.3 KiB
Fortran
subroutine GW_phBSE2_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,eW,W,KB2_sta)
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! Compute the second-order static BSE kernel for the coupling block (only for singlets!)
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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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) :: nS
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double precision,intent(in) :: lambda
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double precision,intent(in) :: eW(nBas)
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double precision,intent(in) :: W(nBas,nBas,nBas,nBas)
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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) :: KB2_sta(nS,nS)
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!------------------------------------------------
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! Compute BSE2 kernel
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!------------------------------------------------
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jb = 0
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!$omp parallel do default(private) shared(KB2_sta,W,num,dem,eW,nO,nBas,eta,nC,nR)
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = (b-nO) + (j-1)*(nBas-nO)
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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 = (a-nO) + (i-1)*(nBas-nO)
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do k=nC+1,nO
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do c=nO+1,nBas-nR
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dem = - (eW(c) - eW(k))
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num = 2d0*W(b,k,i,c)*W(a,c,j,k)
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KB2_sta(ia,jb) = KB2_sta(ia,jb) - num*dem/(dem**2 + eta**2)
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dem = + (eW(c) - eW(k))
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num = 2d0*W(b,c,i,k)*W(a,k,j,c)
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KB2_sta(ia,jb) = KB2_sta(ia,jb) + num*dem/(dem**2 + eta**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 = - (eW(c) + eW(d))
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num = 2d0*W(a,b,c,d)*W(c,d,i,j)
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KB2_sta(ia,jb) = KB2_sta(ia,jb) + num*dem/(dem**2 + eta**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 = - (eW(k) + eW(l))
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num = 2d0*W(a,b,k,l)*W(k,l,i,j)
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KB2_sta(ia,jb) = KB2_sta(ia,jb) - 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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!$omp end parallel do
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end subroutine
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