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https://github.com/pfloos/quack
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96 lines
2.5 KiB
Fortran
96 lines
2.5 KiB
Fortran
subroutine GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,ZA_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,nC,nO,nV,nR,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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double precision,intent(in) :: OmBSE
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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) :: 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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! Number of poles taken into account
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! Build dynamic A matrix
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jb = 0
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!$omp parallel do default(private) shared(A_dyn,ZA_dyn,OmBSE,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 = OmBSE - eGW(a) - eGW(c) + eGW(k) + eGW(j)
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num = 2d0*W(j,k,i,c)*W(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 + eGW(i) - eGW(c) + eGW(k) - eGW(b)
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num = 2d0*W(j,c,i,k)*W(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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enddo
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enddo
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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 + eGW(i) + eGW(j) - eGW(c) - eGW(d)
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num = 2d0*W(a,j,c,d)*W(c,d,i,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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enddo
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enddo
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do k=nC+1,nO
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do l=nC+1,nO
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dem = OmBSE - eGW(a) - eGW(b) + eGW(k) + eGW(l)
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num = 2d0*W(a,j,k,l)*W(k,l,i,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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enddo
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enddo
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enddo
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enddo
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!$omp end parallel do
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end subroutine
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