2015-07-03 11:03:12 +02:00
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program ddci
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2015-03-16 17:33:37 +01:00
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implicit none
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integer :: i,k
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2016-03-11 23:27:39 +01:00
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:),E_before(:)
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2015-03-16 17:33:37 +01:00
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integer :: N_st, degree
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2017-04-20 08:45:56 +02:00
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N_st = N_states_diag
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2016-03-11 23:27:39 +01:00
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st),E_before(N_st))
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2015-03-16 17:33:37 +01:00
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character*(64) :: perturbation
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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2015-05-12 15:14:54 +02:00
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if (N_det > N_det_max) then
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2015-03-16 17:33:37 +01:00
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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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2015-05-12 15:14:54 +02:00
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N_det = N_det_max
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2015-03-16 17:33:37 +01:00
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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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2016-03-11 23:27:39 +01:00
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call set_bitmask_particl_as_input(reunion_of_bitmask)
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call set_bitmask_hole_as_input(reunion_of_bitmask)
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2015-03-16 17:33:37 +01:00
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2015-05-12 15:14:54 +02:00
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do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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2015-03-16 17:33:37 +01:00
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call H_apply_DDCI_selection(pt2, norm_pert, H_pert_diag, N_st)
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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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2015-05-12 15:14:54 +02:00
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if (N_det > N_det_max) then
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2015-03-16 17:33:37 +01:00
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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2015-05-12 15:14:54 +02:00
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N_det = N_det_max
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2015-03-16 17:33:37 +01:00
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soft_touch N_det psi_det psi_coef
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endif
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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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2016-03-11 23:27:39 +01:00
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print *, 'E+PT2 = ', E_before+pt2
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2015-03-16 17:33:37 +01:00
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print *, '-----'
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2016-03-11 23:27:39 +01:00
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if(N_states_diag.gt.1)then
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print*,'Variational Energy difference'
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do i = 2, N_st
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print*,'Delta E = ',CI_energy(i) - CI_energy(1)
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enddo
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endif
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if(N_states.gt.1)then
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print*,'Variational + perturbative Energy difference'
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do i = 2, N_st
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print*,'Delta E = ',E_before(i)+ pt2(i) - (E_before(1) + pt2(1))
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enddo
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endif
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E_before = CI_energy
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2015-06-03 18:33:35 +02:00
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call ezfio_set_ddci_selected_energy(CI_energy)
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2015-03-16 17:33:37 +01:00
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enddo
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if(do_pt2_end)then
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call H_apply_DDCI_pt2(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 = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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endif
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end
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