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| pure elemental logical function, public | qs_ot_minimizer::broyden_history_restart_required (non_descent, forget_history, do_ener) |
| | Decide whether a non-descent Broyden step invalidates its secant history.
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| pure elemental logical function, public | qs_ot_minimizer::cg_history_restart_required (occupation_preconditioned, current_energy, reference_energy) |
| | Decide whether an unresolved accepted energy change invalidates CG conjugacy.
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| subroutine, public | qs_ot_minimizer::ot_mini (qs_ot_env, matrix_hc, matrix_hc_im, matrix_hc_physical, matrix_hc_physical_im, para_env_inter_kp, gradient_only, gradient_prepared) |
| | ...
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| subroutine, public | qs_ot_minimizer::ot_mini_prepare_gradient (qs_ot_env, matrix_hc, matrix_hc_im, matrix_hc_physical, matrix_hc_physical_im, para_env_inter_kp) |
| | Evaluate the current OT derivative without advancing the minimizer.
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| pure subroutine, public | qs_ot_minimizer::ot_mermin_response_assess (reference_energy, current_energy, reference_residual, current_residual, predicted_slope, predicted_curvature, position, default_step, predicted_drop, measured_drop, quality, residual_ratio, good) |
| | Assess a finite-response candidate at its accepted Mermin endpoint.
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| pure subroutine, public | qs_ot_minimizer::ot_mermin_secant_curvature (reference_energy, current_energy, predicted_slope, position, curvature, valid) |
| | Recover the total finite Mermin curvature of an accepted line-search secant.
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| pure subroutine, public | qs_ot_minimizer::ot_mermin_response_compare (reference_energy, current_energy, reference_residual, current_residual, predicted_slope, shadow_curvature, position, advantage, residual_ratio, good) |
| | Compare an endpoint response shadow with the linear accepted-step model.
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| pure subroutine, public | qs_ot_minimizer::ot_mermin_response_candidate_preferred (baseline_slope, response_slope, response_curvature, accepted_slope, accepted_curvature, position, baseline_drop, response_drop, relative_gain, preferred) |
| | Compare response and conventional directions in one accepted Mermin model.
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| pure logical function, public | qs_ot_minimizer::ot_mermin_response_probe (available, residual, directions, shadow_good_samples, good_samples, cooldown) |
| | Select a sparse coupled-response probe from accepted-history evidence.
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| pure logical function, public | qs_ot_minimizer::ot_mermin_response_preparation_needed (residual, directions, shadow_good_samples, good_samples, cooldown, shadow_pending) |
| | Decide whether the next accepted state needs the dense finite Mermin response.
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| pure logical function, public | qs_ot_minimizer::ot_mermin_response_shadow_followup (residual, directions, shadow_good_samples, good_samples, cooldown) |
| | Decide whether a prepared conventional direction needs a shadow at its endpoint.
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| pure real(kind=dp) function, public | qs_ot_minimizer::lbfgs_curvature_damping_shift (sy, ss, yy, curvature_tol) |
| | Returns the smallest shift y <- y + shift*s that meets relative L-BFGS curvature.
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| pure logical function, public | qs_ot_minimizer::lbfgs_history_restart_required (current_gradient_norm_sq, previous_gradient_norm_sq) |
| | Decides whether an L-BFGS history must be discarded after excessive gradient growth.
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| pure logical function, public | qs_ot_minimizer::lbfgs_step_restart_required (accepted_step, reference_step) |
| | Decides whether L-BFGS must recover from a collapsed accepted line-search step.
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| pure subroutine, public | qs_ot_minimizer::lbfgs_response_secant_parameters (g_dot_response, response_norm_sq, g_dot_h0_g, h0_g_norm_sq, response_scale, response_weight, valid) |
| | Normalize and damp an occupation-response secant against the conventional H0 direction.
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1.15.0