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62 lines
1.9 KiB
Fortran
62 lines
1.9 KiB
Fortran
program tc_bi_ortho
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implicit none
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BEGIN_DOC
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! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together with the energy. Saves the left-right wave functions at the end.
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END_DOC
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print *, 'Hello world'
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my_grid_becke = .True.
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my_n_pt_r_grid = 30
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my_n_pt_a_grid = 50
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read_wf = .True.
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touch read_wf
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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call routine_diag
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! call test
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end
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subroutine test
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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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use bitmasks
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print*,'test'
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! call htilde_mu_mat_bi_ortho(psi_det(1,1,1), psi_det(1,1,2), N_int, hmono, htwoe, hthree, htot)
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call double_htilde_mu_mat_bi_ortho(N_int,psi_det(1,1,1), psi_det(1,1,2), hmono, htwoe, htot)
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print*,hmono, htwoe, htot
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end
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subroutine routine_diag
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implicit none
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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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integer ::i,j
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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_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*,'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)
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enddo
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do j=1,N_states
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do i=1,N_det
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psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j)
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psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j)
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enddo
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enddo
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SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho
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call save_tc_bi_ortho_wavefunction
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! call routine_save_left_right_bi_ortho
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end
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