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fixed extrpolation energy in fci_tc_bi
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@ -140,6 +140,8 @@ end
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enddo
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enddo
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! TODO : build the vector of chi_i(r) chi_j(r) and conscequently grad_i(r) grad_j(r)
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! : the same for gamma_ij and big dot product
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do istate = 1, N_states
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! alpha density
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! aos_array_bis = \rho_ao * aos_array
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@ -39,6 +39,9 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
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write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc + pt2_tmp/norm,E_tc + rpt2_tmp/norm,abs_pt2
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print*,'*****'
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endif
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psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states)
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psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)
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E_tc = eigval_right_tc_bi_orth(1)
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norm = norm_ground_left_right_bi_orth
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ndet = N_det
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@ -50,7 +53,7 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
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enddo
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enddo
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SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth reigvec_tc_bi_orth norm_ground_left_right_bi_orth
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SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho psi_coef
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SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho psi_coef psi_energy psi_s2
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call save_tc_bi_ortho_wavefunction
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end
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@ -233,8 +233,6 @@ end
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do istate = N_states+1, n_states_diag
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vec_tmp(istate,istate) = 1.d0
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enddo
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!call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, htcdag_bi_ortho_calc_tdav)
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!call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_dagger_u_0_opt)
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integer :: n_it_max,i_it
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n_it_max = 1
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converged = .False.
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@ -300,26 +298,6 @@ end
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print*,' <S2> = ', s2_eigvec_tc_bi_orth(i)
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enddo
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double precision, allocatable :: buffer(:,:)
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allocate(buffer(N_det,N_states))
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do k = 1, N_states
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do i = 1, N_det
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psi_l_coef_bi_ortho(i,k) = leigvec_tc_bi_orth(i,k)
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buffer(i,k) = leigvec_tc_bi_orth(i,k)
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enddo
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enddo
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TOUCH psi_l_coef_bi_ortho
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call ezfio_set_tc_bi_ortho_psi_l_coef_bi_ortho(buffer)
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do k = 1, N_states
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do i = 1, N_det
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psi_r_coef_bi_ortho(i,k) = reigvec_tc_bi_orth(i,k)
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buffer(i,k) = reigvec_tc_bi_orth(i,k)
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enddo
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enddo
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TOUCH psi_r_coef_bi_ortho
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call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(buffer)
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deallocate(buffer)
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END_PROVIDER
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