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| subroutine, public | hfx_ri::check_inverse (matrix_1, matrix_2, name, unit_nr) |
| | ... More...
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| subroutine, public | hfx_ri::hfx_ri_pre_scf_calc_tensors (qs_env, ri_data, t_2c_int_RI, t_2c_int_pot, t_3c_int, do_kpoints) |
| | Calculate 2-center and 3-center integrals. More...
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| subroutine, public | hfx_ri::hfx_ri_update_ks (qs_env, ri_data, ks_matrix, ehfx, mos, rho_ao, geometry_did_change, nspins, hf_fraction) |
| | ... More...
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| subroutine, public | hfx_ri::hfx_ri_update_forces (qs_env, ri_data, nspins, hf_fraction, rho_ao, rho_ao_resp, mos, use_virial, resp_only, rescale_factor) |
| | the general routine that calls the relevant force code More...
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| subroutine, public | hfx_ri::get_force_from_3c_trace (force, t_3c_contr, t_3c_der, atom_of_kind, kind_of, idx_to_at, pref, do_mp2, deriv_dim) |
| | This routines calculates the force contribution from a trace over 3D tensors, i.e. force = sum_ijk A_ijk B_ijk. An iteration over the blocks is made, which index determin the atom on which the force acts. More...
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| subroutine, public | hfx_ri::get_2c_der_force (force, t_2c_contr, t_2c_der, atom_of_kind, kind_of, idx_to_at, pref, do_mp2, do_ovlp) |
| | Update the forces due to the derivative of the a 2-center product d/dR (Q|R) More...
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| subroutine, public | hfx_ri::print_ri_hfx (ri_data, qs_env) |
| | Print RI-HFX quantities, as required by the PRINT subsection. More...
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| subroutine, public | hfx_ri::get_idx_to_atom (idx_to_at, bsizes_split, bsizes_orig) |
| | a small utility function that returns the atom corresponding to a block of a split tensor More...
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1.9.1