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https://github.com/LCPQ/quantum_package
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30 lines
1.0 KiB
Fortran
30 lines
1.0 KiB
Fortran
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program pouet
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implicit none
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integer :: i,k
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer :: N_st, degree
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
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character*(64) :: perturbation
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double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
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double precision :: E_CI_before(N_states)
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integer :: n_det_before
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threshold_generators = threshold_generators_pt2
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threshold_selectors = threshold_selectors_pt2
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SOFT_TOUCH threshold_generators threshold_selectors
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call H_apply_FCI_PT2_new(pt2, norm_pert, H_pert_diag, N_st)
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print *, 'Final step'
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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(1:N_states)
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print *, 'E+PT2 = ', CI_energy(1:N_states)+pt2(1:N_states)
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print *, '-----'
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call ezfio_set_full_ci_energy_pt2(CI_energy(1)+pt2(1))
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deallocate(pt2,norm_pert)
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end
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