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| subroutine, public | qs_tddfpt2_operators::tddfpt_apply_energy_diff (aop_evects, evects, s_evects, gs_mos, matrix_ks) |
| | Apply orbital energy difference term: Aop_evects(spin,state) += KS(spin) * evects(spin,state) - S * evects(spin,state) * diag(evals_occ(spin))
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| subroutine, public | qs_tddfpt2_operators::tddfpt_apply_coulomb (a_ia_rspace, rho_ia_g, local_rho_set, hartree_local, qs_env, sub_env, gapw, work_v_gspace, work_v_rspace, tddfpt_mgrid) |
| | Update v_rspace by adding coulomb term.
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| subroutine, public | qs_tddfpt2_operators::tddfpt_apply_xc (a_ia_rspace, kernel_env, rho_ia_struct, is_rks_triplets, pw_env, work_v_xc, work_v_xc_tau) |
| | Driver routine for applying fxc (analyic vs. finite difference for testing.
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| subroutine, public | qs_tddfpt2_operators::tddfpt_apply_xc_potential (a_ia_rspace, fxc_rspace, rho_ia_struct, is_rks_triplets) |
| | Routine for applying fxc potential.
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| subroutine, public | qs_tddfpt2_operators::tddfpt_apply_hfx (aop_evects, evects, gs_mos, do_admm, qs_env, work_rho_ia_ao_symm, work_hmat_symm, work_rho_ia_ao_asymm, work_hmat_asymm, wfm_rho_orb) |
| | Update action of TDDFPT operator on trial vectors by adding exact-exchange term.
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| subroutine, public | qs_tddfpt2_operators::tddfpt_apply_hfxsr_kernel (aop_evects, evects, gs_mos, qs_env, admm_env, hfx_section, x_data, symmetry, recalc_integrals, work_rho_ia_ao, work_hmat, wfm_rho_orb) |
| | Update action of TDDFPT operator on trial vectors by adding exact-exchange term.
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| subroutine, public | qs_tddfpt2_operators::tddfpt_apply_hfxlr_kernel (qs_env, sub_env, rcut, hfx_scale, work, x, res) |
| | ...Calculate the HFXLR kernel contribution by contracting the Lowdin MO coefficients – transition charges with the exchange-type integrals using the sTDA approximation
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1.9.8