mirror of https://github.com/pfloos/quack
89 lines
2.1 KiB
Fortran
89 lines
2.1 KiB
Fortran
subroutine GW_phBSE2_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,eGW,W,KB_dyn)
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! Compute the dynamic part of the Bethe-Salpeter equation matrices
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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) :: 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) :: eta
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double precision,intent(in) :: W(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: eGW(nBas)
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! Local variables
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double precision :: num,dem
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double precision :: eps
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integer :: i,j,a,b,ia,jb,kc,k,c,l,d
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! Output variables
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double precision,intent(out) :: KB_dyn(nS,nS)
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! Build dynamic B matrix
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jb = 0
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!$omp parallel do default(private) shared(KB_dyn,W,num,dem,eGW,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 = - eGW(a) - eGW(c) + eGW(k) + eGW(j)
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num = 2d0*W(b,k,i,c)*W(a,c,j,k)
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KB_dyn(ia,jb) = KB_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
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dem = + eGW(i) - eGW(c) + eGW(k) - eGW(b)
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num = 2d0*W(b,c,i,k)*W(a,k,j,c)
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KB_dyn(ia,jb) = KB_dyn(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 = + eGW(i) + eGW(j) - eGW(c) - eGW(d)
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num = 2d0*W(a,b,c,d)*W(c,d,i,j)
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KB_dyn(ia,jb) = KB_dyn(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 = - eGW(a) - eGW(b) + eGW(k) + eGW(l)
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num = 2d0*W(a,b,k,l)*W(k,l,i,j)
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KB_dyn(ia,jb) = KB_dyn(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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