mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-01 19:05:25 +02:00
124 lines
3.9 KiB
Fortran
124 lines
3.9 KiB
Fortran
program full_ci
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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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PROVIDE N_det_cas
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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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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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if(read_wf)then
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call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
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h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
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selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
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soft_touch selection_criterion
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endif
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integer :: n_det_before
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print*,'Beginning the selection ...'
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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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_before = N_det
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call H_apply_CAS_SD_selected(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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call diagonalize_CI
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if (N_det > N_det_max) then
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N_det = N_det_max
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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touch N_det psi_det psi_coef psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted
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endif
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call save_wavefunction
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if(n_det_before == N_det)then
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selection_criterion = selection_criterion * 0.5d0
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endif
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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do k = 1, N_states
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print*,'State ',k
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print *, 'PT2 = ', pt2(k)
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print *, 'E = ', CI_energy(k)
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print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
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enddo
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print *, '-----'
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if(N_states.gt.1)then
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print*,'Variational Energy difference'
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do i = 2, N_states
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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_states
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print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
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enddo
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endif
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ezfio_set_cas_sd_energy(CI_energy(1))
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enddo
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N_det = min(N_det_max,N_det)
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touch N_det psi_det psi_coef
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call diagonalize_CI
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if(do_pt2_end)then
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
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threshold_generators = max(threshold_generators,threshold_generators_pt2)
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call H_apply_CAS_SD_PT2(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_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
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endif
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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_cas
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do i=1,min(N_det_cas,10)
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do k=i,N_det_cas
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call get_excitation_degree(psi_cas(1,1,k),psi_cas(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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print *, psi_cas_coef(i,:)
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call debug_det(psi_cas(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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