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| subroutine, public | bse_full_diag::create_a (fm_s_ia, fm_s_bar_ij, fm_s_ab, fm_a, eigenval, unit_nr, homo, virtual, dimen_ri, bse_env) |
| | Matrix A constructed from GW energies and 3c-B-matrices (cf. subroutine screen_slabs) A_ia,jb = (ε_a-ε_i) δ_ij δ_ab + α * v_ia,jb - W_ij,ab ε_a, ε_i are GW singleparticle energies from Eigenval_reduced α is a spin-dependent factor v_ia,jb = \sum_P B^P_ia B^P_jb (unscreened Coulomb interaction) W_ij,ab = \sum_P \bar{B}^P_ij B^P_ab (screened Coulomb interaction).
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| subroutine, public | bse_full_diag::create_b (fm_s_ia, fm_s_bar_ia, fm_b, homo, virtual, dimen_ri, unit_nr, bse_env) |
| | Matrix B constructed from 3c-B-matrices (cf. subroutine screen_slabs) B_ia,jb = α * v_ia,jb - W_ib,aj α is a spin-dependent factor v_ia,jb = \sum_P B^P_ia B^P_jb (unscreened Coulomb interaction) W_ib,aj = \sum_P \bar{B}^P_ib B^P_aj (screened Coulomb interaction).
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| subroutine, public | bse_full_diag::create_a_and_b (fm_s_ia, fm_s_ij, fm_s_ab, fm_s_bar_ia, fm_s_bar_ij, fm_a, fm_b, do_abba, eigenval, unit_nr, homo, virtual, dimen_ri, bse_env) |
| | Explicit A, and B for ABBA, from the slabs the screening method contracts: the bare ones for TDHF and ALPHA screening, the W-multiplied ones otherwise.
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| subroutine, public | bse_full_diag::create_hermitian_form_of_abba (fm_a, fm_b, fm_c, fm_sqrt_a_minus_b, fm_inv_sqrt_a_minus_b, unit_nr, bse_env, diag_est) |
| | Construct Matrix C=(A-B)^0.5 (A+B) (A-B)^0.5 to solve full BSE matrix as a hermitian problem (cf. Eq. (A7) in F. Furche J. Chem. Phys., Vol. 114, No. 14, (2001)). We keep fm_sqrt_A_minus_B and fm_inv_sqrt_A_minus_B for print of singleparticle transitions of ABBA as described in Eq. (A10) in F. Furche J. Chem. Phys., Vol. 114, No. 14, (2001).
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| subroutine, public | bse_full_diag::diagonalize_c (fm_c, homo, virtual, homo_irred, fm_sqrt_a_minus_b, fm_inv_sqrt_a_minus_b, unit_nr, diag_est, bse_env, mo_coeff) |
| | Solving eigenvalue equation C Z^n = (Ω^n)^2 Z^n . Here, the eigenvectors Z^n relate to X^n via Eq. (A10) in F. Furche J. Chem. Phys., Vol. 114, No. 14, (2001).
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| subroutine, public | bse_full_diag::diagonalize_a (fm_a, homo, virtual, homo_irred, unit_nr, diag_est, bse_env, mo_coeff) |
| | Solving hermitian eigenvalue equation A X^n = Ω^n X^n.
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| subroutine, public | bse_full_diag::postprocess_bse (exc_ens, fm_eigvec_x, bse_env, mo_coeff, homo, virtual, homo_irred, unit_nr, flag_tda, fm_eigvec_y) |
| | Prints the success message (incl. energies) for full diag of BSE (TDA/full ABBA via flag).
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1.15.0