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https://github.com/pfloos/quack
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54 lines
1.4 KiB
Fortran
54 lines
1.4 KiB
Fortran
subroutine Bethe_Salpeter_A_matrix(eta,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) :: 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) :: 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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double precision :: eps
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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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jb = 0
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!$omp parallel do default(private) shared(A_lr,ERI,Omega,rho,nO,nBas,nS,chi,eps,eta,nC,nR,lambda)
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = (b-nO) + (j-1)*(nBas-nO)
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = (a-nO) + (i-1)*(nBas-nO)
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chi = 0d0
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do kc=1,nS
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eps = Omega(kc)**2 + eta**2
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! chi = chi + lambda*rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps
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enddo
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A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI(i,b,j,a) + 4d0*lambda*chi
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enddo
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enddo
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enddo
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enddo
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!$omp end parallel do
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end subroutine Bethe_Salpeter_A_matrix
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