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44 lines
1.3 KiB
Fortran
44 lines
1.3 KiB
Fortran
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! ---
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subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm )
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BEGIN_DOC
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! Replace the coefficients of the CI states by the coefficients of the
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! eigenstates of the CI matrix
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END_DOC
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use selection_types
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implicit none
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integer, intent(inout) :: ndet ! number of determinants from before
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double precision, intent(inout) :: E_tc(N_states), norm(N_states) ! E and norm from previous wave function
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integer :: i, j,k
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PROVIDE mo_l_coef mo_r_coef
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do k = 1, N_states
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E_tc(k) = eigval_right_tc_bi_orth(k)
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norm(k) = norm_ground_left_right_bi_orth(k)
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enddo
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psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) - nuclear_repulsion
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psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)
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ndet = N_det
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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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psi_coef(i,j) = dabs(psi_l_coef_bi_ortho(i,j) * psi_r_coef_bi_ortho(i,j))
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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 psi_energy psi_s2
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call save_tc_bi_ortho_wavefunction()
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end
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! ---
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