118 lines
3.4 KiB
Fortran
118 lines
3.4 KiB
Fortran
program cisd_sc2_selected
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implicit none
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integer :: i,k
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use bitmasks
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:),E_old(:)
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integer :: N_st, iter,degree
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character*(64) :: perturbation
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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),E_old(N_st))
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pt2 = 1.d0
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perturbation = "epstein_nesbet_sc2_projected"
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E_old(1) = HF_energy
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davidson_threshold = 1.d-10
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if (N_det > N_det_max) then
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call diagonalize_CI_SC2
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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_SC2_energy
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print *, 'E+PT2 = ', CI_SC2_energy+pt2
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print *, '-----'
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endif
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integer :: i_count
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i_count = 0
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do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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print*,'----'
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print*,''
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call H_apply_SC2_selected(pt2, norm_pert, H_pert_diag, N_st)
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call diagonalize_CI_SC2
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print *, 'N_det = ', N_det
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do i = 1, N_st
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print*,'state ',i
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print *, 'PT2(SC2) = ', pt2(i)
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print *, 'E(SC2) = ', CI_SC2_energy(i)
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print *, 'E_before(SC2)+PT2(SC2) = ', (E_old(i)+pt2(i))
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if(i==1)then
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print *, 'E(SC2)+PT2(projctd)SC2 = ', (E_old(i)+H_pert_diag(i))
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endif
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E_old(i) = CI_SC2_energy(i)
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enddo
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if(dabs(E_old(i) - CI_SC2_energy(i) ).le.1.d-12)then
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i_count += 1
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selection_criterion_factor = selection_criterion_factor * 0.5d0
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if(i_count > 5)then
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exit
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endif
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else
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i_count = 0
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endif
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if (abort_all) then
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exit
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endif
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! =~=~=~=~=~=~=~=~=~=~=~=~=~!
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! W r i t e _ o n _ d i s k !
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! =~=~=~=~=~=~=~=~=~=~=~=~=~!
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call ezfio_set_full_ci_energy(CI_SC2_energy(1))
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enddo
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N_det = min(N_det_max,N_det)
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davidson_threshold = 1.d-10
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touch N_det psi_det psi_coef davidson_threshold davidson_criterion
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call diagonalize_CI_SC2
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pt2 = 0.d0
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if(do_pt2_end)then
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threshold_selectors = 1.d0
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call H_apply_PT2(pt2, norm_pert, H_pert_diag, N_st)
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do i = 1, N_st
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max = 0.d0
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print*,''
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print*,'-------------'
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print*,'for state ',i
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print*,''
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print*,'N_det = ',N_det
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do k = 1, N_det
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if(dabs(psi_coef(k,i)).gt.max)then
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max = dabs(psi_coef(k,i))
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imax = k
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endif
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enddo
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double precision :: max
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integer :: imax
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print *, 'PT2(SC2) = ', pt2(i)
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print *, 'E(SC2) = ', CI_SC2_energy(i)
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print *, 'E_before(SC2)+PT2(SC2) = ', CI_SC2_energy(i)+pt2(i)
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print *, 'E_before(SC2)+PT2(SC2)_new = ', CI_SC2_energy(i)+pt2(i)* (1.d0 + norm_pert) - H_pert_diag(i)
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print*,'Largest coefficient of the state : ',dabs(psi_coef(imax,i))
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call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int)
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print*,'Degree of excitation of this determinant : ',degree
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enddo
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! =~=~=~=~=~=~=~=~=~=~=~=~=~!
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! W r i t e _ o n _ d i s k !
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! =~=~=~=~=~=~=~=~=~=~=~=~=~!
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call ezfio_set_full_ci_energy_pt2(CI_SC2_energy(i)+pt2(i)* (1.d0 + norm_pert) - H_pert_diag(i))
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endif
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call save_wavefunction
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deallocate(pt2,norm_pert,H_pert_diag)
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end
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