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https://github.com/LCPQ/quantum_package
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24 lines
693 B
Fortran
24 lines
693 B
Fortran
program cisd
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implicit none
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integer :: i,k
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double precision, allocatable :: eigvalues(:),eigvectors(:,:)
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PROVIDE ref_bitmask_energy H_apply_buffer_allocated mo_bielec_integrals_in_map
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! N_states = 8
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! TOUCH N_states
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double precision, allocatable :: pt2(:), norm_pert(:)
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double precision :: H_pert_diag
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integer :: N_st
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st))
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call H_apply_cisd_pt2(pt2, norm_pert, H_pert_diag, N_st)
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allocate(eigvalues(n_states),eigvectors(n_det,n_states))
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'pt2 = ', pt2
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print *, 'E = ', reference_energy+pt2+nuclear_repulsion
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return
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end
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