mirror of https://github.com/pfloos/quack
47 lines
1.1 KiB
Fortran
47 lines
1.1 KiB
Fortran
subroutine Bethe_Salpeter_A_matrix(nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,A_lr)
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! Compute the extra term for Bethe-Salpeter equation for linear response
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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) :: lambda
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: Omega(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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double precision :: chi
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integer :: i,j,a,b,ia,jb,kc
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! Output variables
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double precision,intent(out) :: A_lr(nS,nS)
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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 = ia + 1
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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chi = 0d0
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do kc=1,nS
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chi = chi + rho(i,j,kc)*rho(a,b,kc)/Omega(kc)
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enddo
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A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI(i,a,j,b) + 4d0*lambda*chi
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enddo
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enddo
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enddo
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enddo
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end subroutine Bethe_Salpeter_A_matrix
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