import OAI.Probability.RadialTransition.ShellGeometry namespace OAI universe uV noncomputable section open scoped BigOperators NNReal ContDiff ENNReal open Filter MeasureTheory Set namespace RadialTransition def clamp01 (x : ℝ) : ℝ := max 0 (min 1 x) theorem clamp01_nonneg (x : ℝ) : 0 ≤ clamp01 x := le_max_left _ _ theorem clamp01_le_one (x : ℝ) : clamp01 x ≤ 1 := max_le (by norm_num) (min_le_left _ _) theorem clamp01_eq_zero {x : ℝ} (hx : x ≤ 0) : clamp01 x = 0 := by exact max_eq_left (le_trans (min_le_right _ _) hx) theorem clamp01_eq_one {x : ℝ} (hx : 1 ≤ x) : clamp01 x = 1 := by simp [clamp01, min_eq_left hx] theorem clamp01_mono : Monotone clamp01 := by intro x y hxy exact max_le_max le_rfl (min_le_min le_rfl hxy) theorem continuous_clamp01 : Continuous clamp01 := by unfold clamp01 fun_prop def microLength (t : ℝ) : ℝ := Real.exp (-t) def shellStep (t : ℝ) : ℝ := microLength t / 3000 def coreReal (t r : ℝ) : ℝ := t ^ 2 * min (1 - clamp01 ((r - microLength t) / shellStep t) + clamp01 ((r - microLength t - 2 * shellStep t) / shellStep t)) (clamp01 (1 + t * (1 - r))) def corePotential (t : ℝ) : Potential := fun r => coreReal t r theorem microLength_pos (t : ℝ) : 0 < microLength t := Real.exp_pos _ theorem shellStep_pos (t : ℝ) : 0 < shellStep t := div_pos (microLength_pos t) (by norm_num) theorem coreReal_nonneg (t r : ℝ) : 0 ≤ coreReal t r := by apply mul_nonneg (sq_nonneg t) apply le_min · linarith [clamp01_le_one ((r - microLength t) / shellStep t), clamp01_nonneg ((r - microLength t - 2 * shellStep t) / shellStep t)] · exact clamp01_nonneg _ theorem coreReal_le (t r : ℝ) : coreReal t r ≤ t ^ 2 := by have hh : min (1 - clamp01 ((r - microLength t) / shellStep t) + clamp01 ((r - microLength t - 2 * shellStep t) / shellStep t)) (clamp01 (1 + t * (1 - r))) ≤ 1 := (min_le_right _ _).trans (clamp01_le_one _) simpa only [coreReal, mul_one] using mul_le_mul_of_nonneg_left hh (sq_nonneg t) theorem continuous_coreReal (t : ℝ) : Continuous (coreReal t) := by unfold coreReal exact continuous_const.mul (((continuous_const.sub (continuous_clamp01.comp ((continuous_id.sub continuous_const).div_const _))).add (continuous_clamp01.comp (((continuous_id.sub continuous_const).sub continuous_const).div_const _))).min (continuous_clamp01.comp (continuous_const.add (continuous_const.mul (continuous_const.sub continuous_id))))) theorem continuous_corePotential (t : ℝ) : Continuous (corePotential t) := (continuous_coreReal t).comp NNReal.continuous_coe theorem bounded_corePotential (t : ℝ) : IsBoundedPotential (corePotential t) := by refine ⟨t ^ 2, sq_nonneg t, fun r => ?_⟩ change |coreReal t r| ≤ t ^ 2 rw [abs_of_nonneg (coreReal_nonneg t r)] exact coreReal_le t r theorem coreReal_zero_plateau (t r : ℝ) (hlo : microLength t + shellStep t ≤ r) (hhi : r ≤ microLength t + 2 * shellStep t) : coreReal t r = 0 := by have hd := shellStep_pos t have hdown : clamp01 ((r - microLength t) / shellStep t) = 1 := clamp01_eq_one ((le_div_iff₀ hd).mpr (by linarith)) have hup : clamp01 ((r - microLength t - 2 * shellStep t) / shellStep t) = 0 := clamp01_eq_zero (div_nonpos_of_nonpos_of_nonneg (by linarith) hd.le) simp only [coreReal, hdown, hup, sub_self, add_zero, min_eq_left (clamp01_nonneg _), mul_zero] theorem coreReal_zero_outer {t r : ℝ} (ht : 0 < t) (hr : 1 + 1 / t ≤ r) : coreReal t r = 0 := by have hc : clamp01 (1 + t * (1 - r)) = 0 := by apply clamp01_eq_zero have hm := mul_le_mul_of_nonneg_left hr ht.le have hd := div_mul_cancel₀ (1 : ℝ) (ne_of_gt ht) nlinarith [hm, hd] have hs : 0 ≤ 1 - clamp01 ((r - microLength t) / shellStep t) + clamp01 ((r - microLength t - 2 * shellStep t) / shellStep t) := by linarith [clamp01_le_one ((r - microLength t) / shellStep t), clamp01_nonneg ((r - microLength t - 2 * shellStep t) / shellStep t)] simp only [coreReal, hc, min_eq_right hs, mul_zero] theorem coreReal_full_left {t r : ℝ} (ht : 0 ≤ t) (hl : r ≤ microLength t) (hr : r ≤ 1) : coreReal t r = t ^ 2 := by have hd := shellStep_pos t have hdown : clamp01 ((r - microLength t) / shellStep t) = 0 := clamp01_eq_zero (div_nonpos_of_nonpos_of_nonneg (by linarith) hd.le) have hup : clamp01 ((r - microLength t - 2 * shellStep t) / shellStep t) = 0 := clamp01_eq_zero (div_nonpos_of_nonpos_of_nonneg (by linarith) hd.le) have hc : clamp01 (1 + t * (1 - r)) = 1 := clamp01_eq_one (by nlinarith [mul_nonneg ht (sub_nonneg.mpr hr)]) simp [coreReal, hdown, hup, hc] theorem coreReal_full_right {t r : ℝ} (ht : 0 ≤ t) (hl : microLength t + 3 * shellStep t ≤ r) (hr : r ≤ 1) : coreReal t r = t ^ 2 := by have hd := shellStep_pos t have hdown : clamp01 ((r - microLength t) / shellStep t) = 1 := clamp01_eq_one ((le_div_iff₀ hd).mpr (by linarith)) have hup : clamp01 ((r - microLength t - 2 * shellStep t) / shellStep t) = 1 := clamp01_eq_one ((le_div_iff₀ hd).mpr (by linarith)) have hc : clamp01 (1 + t * (1 - r)) = 1 := clamp01_eq_one (by nlinarith [mul_nonneg ht (sub_nonneg.mpr hr)]) simp [coreReal, hdown, hup, hc] theorem coreReal_full_of_not_shell {t r : ℝ} (ht : 0 ≤ t) (hr : r ≤ 1) (hs : ¬(microLength t ≤ r ∧ r ≤ (1 + (1 : ℝ) / 1000) * microLength t)) : coreReal t r = t ^ 2 := by by_cases hlo : microLength t ≤ r · apply coreReal_full_right ht ?_ hr have hhi : (1 + (1 : ℝ) / 1000) * microLength t < r := lt_of_not_ge (fun hh => hs ⟨hlo, hh⟩) dsimp [shellStep] linarith [hhi] · exact coreReal_full_left ht (le_of_not_ge hlo) hr theorem twice_pair_sum {N : ℕ} (F : Fin N → Fin N → ℝ) (hF : ∀ i j, F i j = F j i) : 2 * (∑ i, ∑ j with i < j, F i j) = ∑ i, ∑ j, if i ≠ j then F i j else 0 := by classical simp only [Finset.sum_filter] have hswap : (∑ i, ∑ j, if j < i then F i j else 0) = ∑ i, ∑ j, if i < j then F i j else 0 := by rw [Finset.sum_comm] apply Finset.sum_congr rfl intro i _ apply Finset.sum_congr rfl intro j _ rw [hF j i] calc 2 * (∑ i, ∑ j, if i < j then F i j else 0) = (∑ i, ∑ j, if i < j then F i j else 0) + (∑ i, ∑ j, if j < i then F i j else 0) := by rw [hswap]; ring _ = _ := by rw [← Finset.sum_add_distrib] apply Finset.sum_congr rfl intro i _ rw [← Finset.sum_add_distrib] apply Finset.sum_congr rfl intro j _ rcases lt_trichotomy i j with h | h | h · simp [h, ne_of_lt h, not_lt_of_ge h.le] · simp [h] · simp [h, ne_of_gt h, not_lt_of_ge h.le] theorem sum_adj_indicator {V : Type uV} [Fintype V] (G : SimpleGraph V) [DecidableRel G.Adj] : (∑ i, ∑ j, if G.Adj i j then (1 : ℝ) else 0) = 2 * G.edgeFinset.card := by classical have hi (i : V) : (∑ j, if G.Adj i j then (1 : ℝ) else 0) = G.degree i := by rw [← G.card_neighborFinset_eq_degree, G.neighborFinset_eq_filter] simp simp_rw [hi] exact_mod_cast G.sum_degrees_eq_twice_card_edges theorem core_energy_lower_small_diameter {N : ℕ} {t : ℝ} (ht : 0 ≤ t) (x : Fin N → Position) (hx : ∀ i j, dist (x i) (x j) ≤ 1) : t ^ 2 / 8 * (N : ℝ) ^ 2 - t ^ 2 / 2 * N ≤ energy (corePotential t) x := by classical let G := shellGraph x (microLength t) have hG : G.CliqueFree 5 := shellGraph_cliqueFree x (microLength_pos t) have hbound : (8 : ℝ) * G.edgeFinset.card ≤ 3 * (N : ℝ) ^ 2 := by have hh : 8 * G.edgeFinset.card ≤ 3 * N ^ 2 := by simpa using shell_edge_bound G hG exact_mod_cast hh have hpair := twice_pair_sum (fun i j => coreReal t (dist (x i) (x j))) (fun i j => by rw [dist_comm]) have heq : (∑ i, ∑ j with i < j, coreReal t (dist (x i) (x j))) = energy (corePotential t) x := by rfl rw [heq] at hpair have hterm (i j : Fin N) : t ^ 2 * ((if i ≠ j then (1 : ℝ) else 0) - (if G.Adj i j then 1 else 0)) ≤ (if i ≠ j then coreReal t (dist (x i) (x j)) else 0) := by by_cases hij : i = j · subst j simp · simp only [ite_eq_left hij] by_cases hA : G.Adj i j · simp only [hA, ite_true, sub_self, mul_zero] exact coreReal_nonneg _ _ · simp only [hA, ite_false, sub_zero, mul_one] rw [coreReal_full_of_not_shell ht (hx i j)] intro h exact hA ⟨hij, h⟩ have hsum := Finset.sum_le_sum (s := Finset.univ) fun i _ => Finset.sum_le_sum (s := Finset.univ) fun j _ => hterm i j have hcount : (∑ i : Fin N, ∑ j : Fin N, if i ≠ j then (1 : ℝ) else 0) = (N : ℝ) ^ 2 - N := by have hite (i j : Fin N) : (if i ≠ j then (1 : ℝ) else 0) = 1 - (if i = j then 1 else 0) := by by_cases h : i = j <;> simp [h] simp_rw [hite] simp only [Finset.sum_sub_distrib, Finset.sum_const, Finset.card_univ, Fintype.card_fin, nsmul_eq_mul, mul_one, Finset.sum_ite_eq, Finset.mem_univ, ite_true] ring simp only [mul_sub, Finset.sum_sub_distrib, ← Finset.mul_sum] at hsum rw [hcount, sum_adj_indicator G, ← hpair] at hsum have hb := mul_le_mul_of_nonneg_left hbound (sq_nonneg t) nlinarith [hsum, hb] end RadialTransition end end OAI