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| subroutine, public | xc_ks_inversion_oct_m::xc_ks_inversion_init (ks_inv, namespace, gr, ions, st, xc, mc, space, kpoints) |
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| subroutine, public | xc_ks_inversion_oct_m::xc_ks_inversion_end (ks_inv) |
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| subroutine, public | xc_ks_inversion_oct_m::xc_ks_inversion_write_info (ks_inversion, iunit, namespace) |
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| subroutine, public | xc_ks_inversion_oct_m::invertks_2part (ks_inv, target_rho, nspin, aux_hm, gr, st, eigensolver, namespace, space, ext_partners) |
| | Given a density, it performs the Kohn-Sham inversion, assuming a two-particle, one orbital case. More...
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| subroutine, public | xc_ks_inversion_oct_m::invertks_update_hamiltonian (namespace, gr, space, ext_partners, eigensolver, st, hm, max_iter) |
| | A small auxiliary function to perform the update of the Hamiltonian, run the eigensolver, and get the density. More...
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| subroutine | write_iter () |
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| subroutine, public | xc_ks_inversion_oct_m::invertks_iter (ks_inv, target_rho, namespace, space, ext_partners, nspin, aux_hm, gr, st, eigensolver) |
| | Iterative inversion of KS potential from the density. More...
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| subroutine, public | xc_ks_inversion_oct_m::xc_ks_inversion_calc (ks_inversion, namespace, space, gr, hm, ext_partners, st, vxc, time) |
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| integer, parameter, public | xc_ks_inversion_oct_m::xc_inv_method_two_particle = 1 |
| | KS inversion methods/algorithms. More...
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| integer, parameter, public | xc_ks_inversion_oct_m::xc_inv_method_vs_iter = 2 |
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| integer, parameter, public | xc_ks_inversion_oct_m::xc_inv_method_iter_stella = 3 |
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| integer, parameter, public | xc_ks_inversion_oct_m::xc_inv_method_iter_godby = 4 |
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| integer, parameter, public | xc_ks_inversion_oct_m::xc_ks_inversion_none = 1 |
| | the KS inversion levels More...
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| integer, parameter, public | xc_ks_inversion_oct_m::xc_ks_inversion_adiabatic = 2 |
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| integer, parameter, public | xc_ks_inversion_oct_m::xc_ks_inversion_td_exact = 3 |
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| integer, parameter, public | xc_ks_inversion_oct_m::xc_asymptotics_none = 1 |
| | asymptotic correction for v_xc More...
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| integer, parameter, public | xc_ks_inversion_oct_m::xc_asymptotics_sc = 2 |
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| integer, parameter | xc_ks_inversion_oct_m::xc_flags_none = 0 |
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1.9.4