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https://github.com/QuantumPackage/qp2.git
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125 lines
3.2 KiB
Fortran
125 lines
3.2 KiB
Fortran
program tc_bi_ortho
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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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PROVIDE N_int
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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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if(tc_integ_type .eq. "numeric") then
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my_extra_grid_becke = .True.
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PROVIDE tc_grid2_a tc_grid2_r
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my_n_pt_r_extra_grid = tc_grid2_r
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my_n_pt_a_extra_grid = tc_grid2_a
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touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
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call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
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call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
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endif
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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 write_tc_energy()
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call save_tc_bi_ortho_wavefunction()
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end
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! ---
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subroutine test()
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use bitmasks
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implicit none
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integer :: i, j
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double precision :: hmono, htwoe, hthree, htot
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print*, 'reading the wave function '
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do i = 1, N_det
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call debug_det(psi_det(1,1,i), N_int)
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print*, i, psi_l_coef_bi_ortho(i,1)*psi_r_coef_bi_ortho(i,1)
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print*, i, psi_l_coef_bi_ortho(i,1),psi_r_coef_bi_ortho(i,1)
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enddo
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end
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! ---
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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(noL_standard) then
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PROVIDE noL_0e
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PROVIDE noL_1e
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PROVIDE noL_2e
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endif
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PROVIDE htilde_matrix_elmt_bi_ortho
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return
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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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