import Mathlib import OAI.Analysis.CoulombIonization.Localization.PacketInsert import OAI.Analysis.CoulombIonization.Variational.SpatialRotation import OAI.Analysis.CoulombIonization.Variational.TruncatedCoulomb namespace OAI noncomputable section namespace CoulombAtom open MeasureTheory Filter open scoped Topology BigOperators ContDiff open MeasureTheory Filter open scoped Topology BigOperators ContDiff InnerProductSpace Convolution open Filter open scoped Topology InnerProductSpace open MeasureTheory Complex Filter open scoped Topology InnerProductSpace open MeasureTheory Complex Filter open scoped Topology InnerProductSpace ContDiff open MeasureTheory Filter open scoped Topology BigOperators ContDiff InnerProductSpace Convolution open MeasureTheory Filter open scoped Topology BigOperators ContDiff InnerProductSpace open MeasureTheory Filter open scoped Topology BigOperators ContDiff InnerProductSpace ENNReal open MeasureTheory Filter open scoped Topology ContDiff BigOperators open Set Filter Topology InnerProductSpace Laplacian open MeasureTheory Filter open scoped Topology open MeasureTheory Filter open scoped Topology ENNReal open MeasureTheory Filter Set Metric open scoped Topology ENNReal open MeasureTheory Filter open scoped Topology BigOperators InnerProductSpace open MeasureTheory Filter Set Metric open scoped Topology ENNReal open MeasureTheory Filter Set Metric open scoped Topology ENNReal open MeasureTheory Filter Set Metric open scoped Topology ENNReal open MeasureTheory Filter open scoped Topology BigOperators Pointwise open MeasureTheory Filter Set Metric open scoped Topology ENNReal open MeasureTheory Filter Set Metric open scoped Topology ENNReal open MeasureTheory Filter Set Metric open scoped Topology ENNReal open MeasureTheory Filter Set Metric Topology InnerProductSpace Laplacian open scoped Convolution open scoped RealInnerProductSpace open MeasureTheory Filter Set Metric open scoped Topology ENNReal open MeasureTheory Filter Set Metric Topology InnerProductSpace Laplacian open MeasureTheory Filter Set Metric Topology InnerProductSpace Laplacian open MeasureTheory Filter Set Metric Topology open MeasureTheory Set Filter Metric Topology InnerProductSpace Laplacian open MeasureTheory Set Filter Metric Topology InnerProductSpace Laplacian open MeasureTheory Filter Set Metric Topology open MeasureTheory Filter Set Metric Topology open MeasureTheory Filter Set Metric Topology InnerProductSpace Laplacian open Filter Set Metric Topology InnerProductSpace Laplacian open MeasureTheory Filter Set Metric Topology open MeasureTheory Filter Set Metric Topology open MeasureTheory Filter Set Metric Topology open MeasureTheory Filter Set Metric Topology open Filter open scoped Topology open MeasureTheory Filter Set Metric Topology open MeasureTheory Filter Set Metric Topology open MeasureTheory Complex Filter open scoped Topology InnerProductSpace ContDiff BigOperators open MeasureTheory Filter Set open scoped Topology BigOperators open MeasureTheory Filter open scoped Topology BigOperators InnerProductSpace open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped Topology ContDiff BigOperators open scoped BigOperators open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped Topology ContDiff open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped BigOperators open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped BigOperators open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped Topology BigOperators open MeasureTheory Filter open scoped Topology BigOperators open MeasureTheory Filter open scoped Topology BigOperators open MeasureTheory Filter open scoped Topology BigOperators open MeasureTheory Filter open scoped Topology BigOperators open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped Topology ContDiff BigOperators open MeasureTheory Filter open scoped Topology BigOperators open MeasureTheory Filter open scoped Topology BigOperators open MeasureTheory Filter open scoped Topology BigOperators open MeasureTheory Filter Set Metric TopologicalSpace open scoped Topology BigOperators open MeasureTheory Filter Set Metric TopologicalSpace open scoped Topology BigOperators open MeasureTheory Filter Set Metric TopologicalSpace open scoped Topology BigOperators open MeasureTheory Filter Set Metric TopologicalSpace open scoped Topology BigOperators open MeasureTheory Filter Set Metric open scoped Topology BigOperators open MeasureTheory Filter Set Metric open scoped Topology BigOperators def packetCloud (p : ℕ → Space) (r : ℝ) (k : ℕ) (x : Space) : ℝ := ∑ i ∈ Finset.range k, packetDensity (p i) r x lemma packetCloud_nonneg (p : ℕ → Space) (r : ℝ) (k : ℕ) (x : Space) : 0 ≤ packetCloud p r k x := Finset.sum_nonneg (fun i _ => packetDensity_nonneg (p i) r x) lemma packetCloud_integrable (p : ℕ → Space) {r : ℝ} (hr : 0 < r) (k : ℕ) : Integrable (packetCloud p r k) := by exact integrable_finsetSum _ (fun i _ => packetDensity_integrable (p i) hr) lemma packetCloud_memLp (p : ℕ → Space) {r : ℝ} (hr : 0 < r) (k : ℕ) : MemLp (packetCloud p r k) (5/3) := by exact memLp_finsetSum _ (fun i _ => packetDensity_memLp (p i) hr) lemma packetCloud_exists {p : ℕ → Space} {r : ℝ} {k : ℕ} {x : Space} (hx : packetCloud p r k x ≠ 0) : ∃ i < k, packetDensity (p i) r x ≠ 0 := by by_contra hh push Not at hh exact hx (Finset.sum_eq_zero (fun i hi => hh i (Finset.mem_range.mp hi))) lemma packetCloud_bound (p : ℕ → Space) {r : ℝ} (hr : 0 < r) (k : ℕ) (hsep : ∀ i j, i < j → j < k → 3*r ≤ ‖p i-p j‖) (x : Space) : packetCloud p r k x ≤ packetDensityConstant/r^3 := by by_cases hx : packetCloud p r k x = 0 · rw [hx]; positivity [packetDensityConstant_pos] obtain ⟨i,hi,hix⟩ := packetCloud_exists hx have unique (j : ℕ) (hj : j ∈ Finset.range k) (hji : j ≠ i) : packetDensity (p j) r x = 0 := by by_contra hjx have h1 := packetDensity_support (p i) hr hix have h2 := packetDensity_support (p j) hr hjx have h3 : 3*r ≤ ‖p i-p j‖ := by rcases lt_or_gt_of_ne hji with hji | hij · rw [norm_sub_rev]; exact hsep j i hji hi · exact hsep i j hij (Finset.mem_range.mp hj) have ht := norm_sub_le_norm_sub_add_norm_sub (p i) x (p j) rw [norm_sub_rev (p i) x] at ht linarith unfold packetCloud rw [Finset.sum_eq_single_of_mem i (Finset.mem_range.mpr hi) unique] exact packetDensity_bound (p i) x hr lemma packetCloud_support (p : ℕ → Space) {r : ℝ} (hr : 0 < r) (k : ℕ) {a : ℝ} (hp : ∀ i < k, ‖p i‖ ≤ a) {x : Space} (hx : packetCloud p r k x ≠ 0) : ‖x‖ ≤ a+r := by obtain ⟨i,hi,hix⟩ := packetCloud_exists hx have h1 := packetDensity_support (p i) hr hix have ht := norm_add_le (x-p i) (p i) rw [sub_add_cancel] at ht have h2 := hp i hi linarith lemma packetCloud_potential_bound (p : ℕ → Space) {r a : ℝ} (hr : 0 < r) (ha : 0 ≤ a) (k : ℕ) (hsep : ∀ i j, i < j → j < k → 3*r ≤ ‖p i-p j‖) (hp : ∀ i < k, ‖p i‖ ≤ a) (z : Space) (hz : ‖z‖ ≤ a) : (∫ x : Space, packetCloud p r k x/‖z-x‖) ≤ packetDensityConstant/r^3 * (2*a+2*r)^2 * unitCoulombIntegral := by have hL : 0 < 2*a+2*r := by linarith have hi := CoulombAnalysis.tfPotential_integrable (packetCloud_integrable p hr k) (packetCloud_memLp p hr k) z have hk : Integrable (fun x : Space => truncatedCoulomb (2*a+2*r) (z-x)) := (integrable_comp_sub_left _ z).mpr (truncatedCoulomb_integrable _) calc _ ≤ ∫ x : Space, (packetDensityConstant/r^3)*truncatedCoulomb (2*a+2*r) (z-x) := by apply integral_mono hi (hk.const_mul _) intro x change packetCloud p r k x / ‖z-x‖ ≤ (packetDensityConstant/r^3)*truncatedCoulomb (2*a+2*r) (z-x) by_cases hx : packetCloud p r k x = 0 · rw [hx,zero_div] exact mul_nonneg (div_nonneg packetDensityConstant_pos.le (pow_nonneg hr.le _)) (truncatedCoulomb_nonneg _ _) · have hxs := packetCloud_support p hr k hp hx have ht := norm_sub_le z x have hmem : z-x ∈ ball (0 : Space) (2*a+2*r) := by rw [mem_ball_zero_iff]; linarith rw [truncatedCoulomb,indicator_of_mem hmem,mul_one_div] exact div_le_div_of_nonneg_right (packetCloud_bound p hr k hsep x) (norm_nonneg _) _ = _ := by rw [integral_const_mul,integral_sub_left_eq_self,truncatedCoulomb_integral hL] ring theorem packetPairEnergy_bound (p : ℕ → Space) {r a : ℝ} (hr : 0 < r) (ha : 0 ≤ a) (k : ℕ) (hsep : ∀ i j, i < j → j < k → 3*r ≤ ‖p i-p j‖) (hp : ∀ i < k, ‖p i‖ ≤ a) : packetPairEnergy p k ≤ (k:ℝ)*(packetDensityConstant/r^3*(2*a+2*r)^2*unitCoulombIntegral) := by have hterm (j : ℕ) (hj : j ∈ Finset.range k) : (∑ i ∈ Finset.range j, 1/‖p i-p j‖) ≤ packetDensityConstant/r^3*(2*a+2*r)^2*unitCoulombIntegral := by have hjk := Finset.mem_range.mp hj have he : (∑ i ∈ Finset.range j, 1/‖p i-p j‖) = ∫ x : Space, packetCloud p r j x/‖p j-x‖ := by simp only [packetCloud,Finset.sum_div] rw [integral_finsetSum] · apply Finset.sum_congr rfl intro i hi have his := hsep i j (Finset.mem_range.mp hi) hjk rw [packetDensity_potential (p i) hr (by rw [norm_sub_rev]; linarith),norm_sub_rev] · intro i _ exact CoulombAnalysis.tfPotential_integrable (packetDensity_integrable (p i) hr) (packetDensity_memLp (p i) hr) (p j) rw [he] exact packetCloud_potential_bound p hr ha j (fun i l hil hl => hsep i l hil (by omega)) (fun i hi => hp i (by omega)) (p j) (hp j hjk) calc _ ≤ ∑ _j ∈ Finset.range k, packetDensityConstant/r^3*(2*a+2*r)^2*unitCoulombIntegral := Finset.sum_le_sum hterm _ = _ := by simp only [Finset.sum_const,Finset.card_range,nsmul_eq_mul] open MeasureTheory Filter Set Metric open scoped Topology BigOperators def packetGridPoint {n : ℕ} (r : ℝ) (v : Fin 3 → Fin n) : Space := WithLp.toLp 2 (fun t => (3*r)*(v t : ℝ)) lemma packetGridPoint_apply {n : ℕ} (r : ℝ) (v : Fin 3 → Fin n) (t : Fin 3) : packetGridPoint r v t = (3*r)*(v t : ℝ) := rfl lemma packetGridPoint_norm {n : ℕ} {r : ℝ} (hr : 0 < r) (v : Fin 3 → Fin n) : ‖packetGridPoint r v‖ ≤ 9*r*n := by have hb (t : Fin 3) : |packetGridPoint r v t| ≤ 3*r*n := by rw [packetGridPoint_apply,abs_of_nonneg (by positivity)] exact mul_le_mul_of_nonneg_left (Nat.cast_le.mpr (v t).isLt.le) (by positivity) have hs := EuclideanSpace.norm_sq_eq (packetGridPoint r v) have hsq : ‖packetGridPoint r v‖^2 ≤ 3*(3*r*n)^2 := by rw [hs] calc _ ≤ ∑ _t : Fin 3, (3*r*n)^2 := by apply Finset.sum_le_sum intro t _ simpa only [Real.norm_eq_abs] using (sq_le_sq₀ (abs_nonneg _) (by positivity)).mpr (hb t) _ = _ := by simp have hp : 0 ≤ 9*r*n := by positivity nlinarith [sq_nonneg (3*r*n),norm_nonneg (packetGridPoint r v)] lemma packetGridPoint_separated {n : ℕ} {r : ℝ} (hr : 0 < r) (v w : Fin 3 → Fin n) (hvw : v ≠ w) : 3*r ≤ ‖packetGridPoint r v-packetGridPoint r w‖ := by obtain ⟨t,ht⟩ : ∃ t, v t ≠ w t := by by_contra hh push Not at hh exact hvw (funext hh) have hcast : 1 ≤ |(v t : ℝ)-(w t : ℝ)| := by rcases lt_or_gt_of_ne (show (v t).val ≠ (w t).val from fun hh => ht (Fin.ext hh)) with h | h · have hh : (v t : ℝ)+1 ≤ (w t : ℝ) := by exact_mod_cast h rw [abs_of_nonpos (by linarith : (v t : ℝ)-(w t : ℝ) ≤ 0)] have := hh linarith · have hh : (w t : ℝ)+1 ≤ (v t : ℝ) := by exact_mod_cast h rw [abs_of_nonneg (by linarith : 0 ≤ (v t : ℝ)-(w t : ℝ))] have := hh linarith have hb := PiLp.norm_apply_le (packetGridPoint r v-packetGridPoint r w) t change |(3*r)*(v t : ℝ)-(3*r)*(w t : ℝ)| ≤ _ at hb rw [← mul_sub,abs_mul,abs_of_pos (by positivity : 0 < 3*r)] at hb nlinarith lemma packetGrid_card (n : ℕ) : Fintype.card (Fin 3 → Fin n) = n^3 := by simp def packetGrid (n : ℕ) (r : ℝ) (i : ℕ) : Space := if h : i < Fintype.card (Fin 3 → Fin n) then packetGridPoint r ((Fintype.equivFin (Fin 3 → Fin n)).symm ⟨i,h⟩) else 0 lemma packetGrid_norm (n : ℕ) {r : ℝ} (hr : 0 < r) (i : ℕ) : ‖packetGrid n r i‖ ≤ 9*r*n := by unfold packetGrid split_ifs · exact packetGridPoint_norm hr _ · simp only [norm_zero]; positivity lemma packetGrid_separated (n : ℕ) {r : ℝ} (hr : 0 < r) (i j : ℕ) (hij : i < j) (hj : j < n^3) : 3*r ≤ ‖packetGrid n r i-packetGrid n r j‖ := by have hj' : j < Fintype.card (Fin 3 → Fin n) := by rwa [packetGrid_card] have hi' : i < Fintype.card (Fin 3 → Fin n) := lt_trans hij hj' simp only [packetGrid,dite_eq_left hi',dite_eq_left hj'] apply packetGridPoint_separated hr intro hh have he := (Fintype.equivFin (Fin 3 → Fin n)).symm.injective hh have : i = j := congrArg Fin.val he omega open MeasureTheory Filter Set Metric open scoped Topology BigOperators end CoulombAtom end end OAI