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26 lines
903 B
Forth
26 lines
903 B
Forth
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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double precision, allocatable :: pt2(:), norm_pert(:)
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double precision :: H_pert_diag, E_old
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integer :: N_st, iter
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st))
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allocate(eigvalues(n_states),eigvectors(n_det,n_states))
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pt2 = 1.d0
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do while (maxval(abs(pt2(1:N_st))) > 1.d-6)
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E_old = reference_energy(1)
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call H_apply_cisd_selection(pt2, norm_pert, H_pert_diag, N_st)
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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 = ', E_old+nuclear_repulsion
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print *, 'E+PT2 = ', E_old+pt2+nuclear_repulsion
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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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end
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