79 lines
2.2 KiB
Fortran
79 lines
2.2 KiB
Fortran
program var_pt2_ratio_run
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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, allocatable :: psi_det_save(:,:,:), psi_coef_save(:,:)
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double precision :: E_fci, E_var, ratio, E_ref
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integer :: Nmin, Nmax
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pt2 = -(pt2_max+1.d0)
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diag_algorithm = "Lapack"
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ratio = 0.d0
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Nmin=1
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do while (dabs(pt2(1)) > pt2_max)
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call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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soft_touch N_det psi_det psi_coef
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call diagonalize_CI
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ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy)
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if (N_det > 20000) then
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N_det = 20000
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TOUCH N_det
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exit
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endif
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enddo
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threshold_selectors = 1.d0
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threshold_generators = 0.999d0
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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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E_ref = CI_energy(1) + pt2(1)
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threshold_selectors = 0.99d0
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threshold_generators = 0.98d0
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var_pt2_ratio = (E_ref + pt2_max - HF_energy) / (E_ref - HF_energy)
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TOUCH var_pt2_ratio
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Nmax=max(10000,3*N_det)
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Nmin=1
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do while (Nmax-Nmin > 1)
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ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
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if (ratio < var_pt2_ratio) then
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Nmin = N_det
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! Nmax = max(Nmax,Nmin+10)
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! Select new determinants
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call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
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N_det = min(N_det,Nmax)
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else
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Nmax = N_det
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N_det = Nmin + (Nmax-Nmin)/2
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endif
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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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 *, 'Det min, Det max: ', Nmin, Nmax
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print *, 'Ratio : ', ratio, ' ~ ', var_pt2_ratio
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print *, 'HF_energy = ', HF_energy
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print *, 'Est FCI = ', E_ref
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print *, 'PT2 = ', pt2(1)
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print *, 'N_det = ', N_det
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print *, 'E = ', CI_energy(1)
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call ezfio_set_full_ci_energy(CI_energy)
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enddo
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deallocate(pt2,norm_pert)
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end
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