2014-09-06 00:51:55 +02:00
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program full_ci
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2014-05-28 23:12:00 +02:00
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implicit none
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integer :: i,k
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2014-05-29 01:38:46 +02:00
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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2014-05-28 23:12:00 +02:00
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integer :: N_st, degree
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N_st = N_states
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2014-05-29 01:38:46 +02:00
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
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2014-06-03 19:14:12 +02:00
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character*(64) :: perturbation
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2014-05-28 23:12:00 +02:00
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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2014-07-29 12:11:26 +02:00
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if (N_det > n_det_max_fci) then
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call diagonalize_CI
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call save_wavefunction
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = n_det_max_fci
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soft_touch N_det psi_det psi_coef
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call diagonalize_CI
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call save_wavefunction
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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 = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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endif
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2014-07-09 22:44:42 +02:00
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do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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2014-05-28 23:12:00 +02:00
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call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
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2014-10-15 15:19:34 +02:00
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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2014-07-16 14:03:05 +02:00
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if (N_det > n_det_max_fci) then
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2014-07-16 15:31:02 +02:00
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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2014-07-16 14:03:05 +02:00
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N_det = n_det_max_fci
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2014-07-16 15:31:02 +02:00
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soft_touch N_det psi_det psi_coef
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2014-07-16 14:03:05 +02:00
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endif
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2014-05-28 23:12:00 +02:00
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call diagonalize_CI
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2014-06-07 22:07:50 +02:00
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call save_wavefunction
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2014-05-28 23:12:00 +02:00
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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 = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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2014-05-29 01:38:46 +02:00
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print *, '-----'
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2014-05-28 23:12:00 +02:00
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if (abort_all) then
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exit
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endif
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enddo
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2014-07-09 00:41:08 +02:00
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N_det = min(n_det_max_fci,N_det)
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if(do_pt2_end)then
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threshold_selectors = 1.d0
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2014-07-16 14:03:05 +02:00
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threshold_generators = 0.999d0
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2014-07-09 00:41:08 +02:00
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touch N_det psi_det psi_coef
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call diagonalize_CI
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call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
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print *, 'Final step'
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!! call remove_small_contributions
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!! call diagonalize_CI
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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 = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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endif
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2014-05-28 23:12:00 +02:00
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deallocate(pt2,norm_pert)
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end
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