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https://github.com/LCPQ/quantum_package
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31 lines
845 B
FortranFixed
31 lines
845 B
FortranFixed
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program cisd
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implicit none
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integer :: i
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integer :: nmax
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double precision, allocatable :: eigvalues(:),eigvectors(:,:)
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N_states=3
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TOUCH N_states
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call H_apply_cisd
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psi_coef = - 1.d-6
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allocate(eigvalues(N_det),eigvectors(N_det,N_states))
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print *, 'N_det : ', N_det
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! nmax = min(n_det,1000)
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! call lapack_diag(eigvalues,eigvectors,H_matrix_all_dets,n_det,nmax)
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! do i=1,nmax
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! psi_coef(i,1) = eigvectors(i,1)
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! enddo
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do i=1,N_states
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psi_coef(i,i) = 1.d0
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enddo
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call davidson_diag(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int,output_CISD)
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print *, 'HF :', HF_energy
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print *, 'CISD(1) : ',eigvalues(1) + nuclear_repulsion
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print *, 'CISD(2) : ',eigvalues(2) + nuclear_repulsion
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print *, 'CISD(3) : ',eigvalues(3) + nuclear_repulsion
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deallocate(eigvalues,eigvectors)
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end
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