130 lines
3.8 KiB
Fortran
130 lines
3.8 KiB
Fortran
program pt2_tc_cisd
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BEGIN_DOC
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!
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! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together
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! with the energy. Saves the left-right wave functions at the end.
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!
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END_DOC
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implicit none
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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read_wf = .True.
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touch read_wf
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print*, ' nb of states = ', N_states
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print*, ' nb of det = ', N_det
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call routine_diag()
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call routine
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end
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subroutine routine
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implicit none
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integer :: i,h1,p1,h2,p2,s1,s2,degree
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double precision :: h0i,hi0,e00,ei,delta_e
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double precision :: norm,e_corr,coef,e_corr_pos,e_corr_neg,e_corr_abs
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integer :: exc(0:2,2,2)
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double precision :: phase
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double precision :: eh1,ep1,eh2,ep2
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norm = 0.d0
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e_corr = 0.d0
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e_corr_abs = 0.d0
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e_corr_pos = 0.d0
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e_corr_neg = 0.d0
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call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,1), psi_det(1,1,1), N_int, e00)
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do i = 2, N_det
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call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,1), N_int, hi0)
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call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,1), psi_det(1,1,i), N_int, h0i)
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call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,i), N_int, ei)
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call get_excitation_degree(psi_det(1,1,1), psi_det(1,1,i),degree,N_int)
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call get_excitation(psi_det(1,1,1), psi_det(1,1,i),exc,degree,phase,N_int)
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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eh1 = Fock_matrix_tc_diag_mo_tot(h1)
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ep1 = Fock_matrix_tc_diag_mo_tot(p1)
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delta_e = eh1 - ep1
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if (degree==2)then
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eh2 = Fock_matrix_tc_diag_mo_tot(h2)
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ep2 = Fock_matrix_tc_diag_mo_tot(p2)
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delta_e += eh2 - ep2
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endif
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! delta_e = e00 - ei
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coef = hi0/delta_e
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norm += coef*coef
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e_corr = coef* h0i
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if(e_corr.lt.0.d0)then
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e_corr_neg += e_corr
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elseif(e_corr.gt.0.d0)then
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e_corr_pos += e_corr
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endif
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e_corr_abs += dabs(e_corr)
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enddo
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print*,'e_corr_abs = ',e_corr_abs
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print*,'e_corr_pos = ',e_corr_pos
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print*,'e_corr_neg = ',e_corr_neg
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print*,'norm = ',dsqrt(norm)
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end
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subroutine routine_diag()
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implicit none
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integer :: i, j, k
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double precision :: dE
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! provide eigval_right_tc_bi_orth
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! provide overlap_bi_ortho
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! provide htilde_matrix_elmt_bi_ortho
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if(N_states .eq. 1) then
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print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
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print*,'e_tc_left_right = ',e_tc_left_right
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print*,'e_tilde_bi_orth_00 = ',e_tilde_bi_orth_00
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print*,'e_pt2_tc_bi_orth = ',e_pt2_tc_bi_orth
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print*,'e_pt2_tc_bi_orth_single = ',e_pt2_tc_bi_orth_single
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print*,'e_pt2_tc_bi_orth_double = ',e_pt2_tc_bi_orth_double
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print*,'***'
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print*,'e_corr_bi_orth = ',e_corr_bi_orth
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print*,'e_corr_bi_orth_proj = ',e_corr_bi_orth_proj
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print*,'e_corr_bi_orth_proj_abs = ',e_corr_bi_orth_proj_abs
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print*,'e_corr_single_bi_orth = ',e_corr_single_bi_orth
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print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
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print*,'e_corr_single_bi_orth_abs = ',e_corr_single_bi_orth_abs
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print*,'e_corr_double_bi_orth_abs = ',e_corr_double_bi_orth_abs
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print*,'Left/right eigenvectors'
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do i = 1,N_det
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write(*,'(I5,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1),leigvec_tc_bi_orth(i,1)*reigvec_tc_bi_orth(i,1)
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enddo
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else
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print*,'eigval_right_tc_bi_orth : '
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do i = 1, N_states
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print*, i, eigval_right_tc_bi_orth(i)
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enddo
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print*,''
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print*,'******************************************************'
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print*,'TC Excitation energies (au) (eV)'
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do i = 2, N_states
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dE = eigval_right_tc_bi_orth(i) - eigval_right_tc_bi_orth(1)
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print*, i, dE, dE/0.0367502d0
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enddo
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print*,''
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endif
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end
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