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44 lines
1.1 KiB
Fortran
44 lines
1.1 KiB
Fortran
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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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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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print*, ' nb of states = ', N_states
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print*, ' nb of det = ', N_det
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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
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double precision :: h0i,hi0,e00,ei,delta_e
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double precision :: norm,e_corr,coef
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norm = 0.d0
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e_corr = 0.d0
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call htilde_mu_mat_bi_ortho_tot(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(psi_det(1,1,i), psi_det(1,1,1), N_int, hi0)
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call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,1), psi_det(1,1,i), N_int, h0i)
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call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, ei)
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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 += dabs(coef* h0i)
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enddo
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print*,'e_corr = ',e_corr
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print*,'norm = ',norm
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end
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