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https://github.com/LCPQ/quantum_package
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90 lines
2.3 KiB
Fortran
90 lines
2.3 KiB
Fortran
program shifted_bk
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implicit none
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BEGIN_DOC
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! TODO
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END_DOC
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!print *, "neu verzion"
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order
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read_wf = .True.
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SOFT_TOUCH read_wf
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call set_generators_bitmasks_as_holes_and_particles
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if (.True.) then
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integer :: i,j
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do j=1,N_states
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors(i,j)
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enddo
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enddo
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TOUCH psi_coef
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endif
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call dress_zmq()
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if (.true.) then
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call ezfio_set_mrcc_energy(ci_energy_dressed(1))
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endif
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if (do_pt2) then
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call run_pt2(N_states, ci_energy_dressed)
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endif
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end
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subroutine run_pt2(N_st,energy)
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implicit none
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integer :: i,j,k
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integer, intent(in) :: N_st
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double precision, intent(in) :: energy(N_st)
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double precision :: pt2(N_st)
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double precision :: norm_pert(N_st),H_pert_diag(N_st)
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pt2 = 0d0
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!if(lambda_mrcc_pt2(0) == 0) return
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print*,'Last iteration only to compute the PT2'
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N_det_generators = N_det_cas
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N_det_selectors = N_det_non_ref
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do i=1,N_det_generators
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do k=1,N_int
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psi_det_generators(k,1,i) = psi_ref(k,1,i)
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psi_det_generators(k,2,i) = psi_ref(k,2,i)
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enddo
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do k=1,N_st
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psi_coef_generators(i,k) = psi_ref_coef(i,k)
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enddo
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enddo
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do i=1,N_det
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do k=1,N_int
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psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
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psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
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enddo
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do k=1,N_st
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psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
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enddo
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enddo
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SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
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SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
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call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st)
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! call ezfio_set_full_ci_energy_pt2(energy+pt2)
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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 = ', energy
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print *, 'E+PT2 = ', energy+pt2
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print *, '-----'
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call ezfio_set_mrcc_energy_pt2(energy(1)+pt2(1))
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end
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