77 lines
2.1 KiB
Fortran
77 lines
2.1 KiB
Fortran
program full_ci
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implicit none
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integer :: i,k
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integer :: N_det_old
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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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N_det_old = 0
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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if (N_det > N_det_max) 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
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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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do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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N_det_old = N_det
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call H_apply_CAS_SD(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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if (N_det > N_det_max) then
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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
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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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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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call ezfio_set_full_ci_energy(CI_energy)
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if (abort_all) then
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exit
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endif
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if (N_det == N_det_old) then
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exit
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endif
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enddo
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integer :: exc_max, degree_min
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exc_max = 0
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print *, 'CAS determinants : ', N_det_generators
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do i=1,min(N_det_generators,10)
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do k=i,N_det_generators
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call get_excitation_degree(psi_det_generators(1,1,k),psi_det_generators(1,1,i),degree,N_int)
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exc_max = max(exc_max,degree)
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enddo
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call debug_det(psi_det_generators(1,1,i),N_int)
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print *, ''
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enddo
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print *, 'Max excitation degree in the CAS :', exc_max
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end
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