import Mathlib import OAI.Analysis.CoulombIonization.FormDomain.SobolevVector namespace OAI noncomputable section 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 namespace CoulombAtom def sumForm {ι : Type*} [Fintype ι] {N : ℕ} (ψ : ι → FormVector N) : FormVector N where value s x := ∑ k, (ψ k).value s x gradient s i a x := ∑ k, (ψ k).gradient s i a x lemma SobolevVector.sum {ι : Type*} [Fintype ι] {N : ℕ} {ψ : ι → FormVector N} (hψ : ∀ k, SobolevVector (ψ k)) : SobolevVector (sumForm ψ) := by classical refine ⟨fun s => memLp_finsetSum _ (fun k _ => (hψ k).1 s), fun s i a => memLp_finsetSum _ (fun k _ => (hψ k).2.1 s i a), ?_⟩ intro s i a φ hφ hcφ change (∫ x, (∑ k, (ψ k).value s x) * Complex.ofReal (lineDeriv ℝ φ x (direction i a))) = -(∫ x, (∑ k, (ψ k).gradient s i a x) * (φ x : ℂ)) simp only [Finset.sum_mul] rw [integral_finsetSum Finset.univ (fun k _ => show Integrable (fun x => (ψ k).value s x * Complex.ofReal (lineDeriv ℝ φ x (direction i a))) from ((hψ k).1 s).integrable_mul (test_deriv_memLp hφ hcφ (direction i a))), integral_finsetSum Finset.univ (fun k _ => show Integrable (fun x => (ψ k).gradient s i a x * (φ x : ℂ)) from ((hψ k).2.1 s i a).integrable_mul (test_memLp hφ hcφ))] simp only [(hψ _).2.2 s i a φ hφ hcφ, Finset.sum_neg_distrib] lemma SobolevVector.scale {N : ℕ} {ψ : FormVector N} (hψ : SobolevVector ψ) (c : ℝ) : SobolevVector (scaleForm c ψ) := by refine ⟨fun s => (hψ.1 s).const_mul _, fun s i a => (hψ.2.1 s i a).const_mul _, ?_⟩ intro s i a φ hφ hcφ change (∫ x, ((c : ℂ) * ψ.value s x) * Complex.ofReal (lineDeriv ℝ φ x (direction i a))) = -(∫ x, ((c : ℂ) * ψ.gradient s i a x) * (φ x : ℂ)) simp only [mul_assoc, integral_const_mul, hψ.2.2 s i a φ hφ hcφ, mul_neg] lemma norm_sum_sq_disjoint {ι : Type*} [Fintype ι] (v : ι → ℂ) (h : ∀ i j, i ≠ j → v i = 0 ∨ v j = 0) : ‖∑ i, v i‖^2 = ∑ i, ‖v i‖^2 := by classical by_cases hz : ∀ i, v i = 0 · simp [hz] · push Not at hz obtain ⟨i,hi⟩ := hz have hh (j : ι) (hji : j ≠ i) : v j = 0 := (h j i hji).resolve_right hi rw [Finset.sum_eq_single i (fun j _ hj => hh j hj) (by simp), Finset.sum_eq_single i (fun j _ hj => by simp [hh j hj]) (by simp)] def FormsDisjoint {ι : Type*} {N : ℕ} (ψ : ι → FormVector N) : Prop := (∀ k l, k ≠ l → ∀ s x, (ψ k).value s x = 0 ∨ (ψ l).value s x = 0) ∧ (∀ k l, k ≠ l → ∀ s i a x, (ψ k).gradient s i a x = 0 ∨ (ψ l).gradient s i a x = 0) lemma formMass_sum_disjoint {ι : Type*} [Fintype ι] {N : ℕ} {ψ : ι → FormVector N} (hψ : ∀ k, SobolevVector (ψ k)) (hd : FormsDisjoint ψ) : formMass (sumForm ψ) = ∑ k, formMass (ψ k) := by unfold formMass have hh (s : Spins N) : (∫ x, ‖(sumForm ψ).value s x‖^2) = ∑ k, ∫ x, ‖(ψ k).value s x‖^2 := by simp only [sumForm, norm_sum_sq_disjoint _ (fun k l hkl => hd.1 k l hkl s _)] exact integral_finsetSum _ (fun k _ => ((hψ k).1 s).norm.integrable_sq) simp_rw [hh] exact Finset.sum_comm lemma formEnergy_sum_disjoint {ι : Type*} [Fintype ι] {N : ℕ} {ψ : ι → FormVector N} (hψ : ∀ k, SobolevVector (ψ k)) (hd : FormsDisjoint ψ) (Z : ℝ) : formEnergy Z (sumForm ψ) = ∑ k, formEnergy Z (ψ k) := by classical have hk (s : Spins N) (i : Fin N) (a : Fin 3) : (∫ x, ‖(sumForm ψ).gradient s i a x‖^2) = ∑ k, ∫ x, ‖(ψ k).gradient s i a x‖^2 := by simp only [sumForm, norm_sum_sq_disjoint _ (fun k l hkl => hd.2 k l hkl s i a _)] exact integral_finsetSum _ (fun k _ => ((hψ k).2.1 s i a).norm.integrable_sq) have hn (s : Spins N) (i : Fin N) : (∫ x, ‖(sumForm ψ).value s x‖^2 / ‖x i‖) = ∑ k, ∫ x, ‖(ψ k).value s x‖^2 / ‖x i‖ := by simp only [sumForm, norm_sum_sq_disjoint _ (fun k l hkl => hd.1 k l hkl s _), Finset.sum_div] exact integral_finsetSum _ (fun k _ => (hψ k).nuclear_integrable s i) have hp (s : Spins N) (i j : Fin N) : (if i < j then ∫ x, ‖(sumForm ψ).value s x‖^2 / ‖x i-x j‖ else 0) = ∑ k, if i < j then ∫ x, ‖(ψ k).value s x‖^2 / ‖x i-x j‖ else 0 := by by_cases hij : i < j · simp only [ite_eq_left hij, sumForm, norm_sum_sq_disjoint _ (fun k l hkl => hd.1 k l hkl s _), Finset.sum_div] exact integral_finsetSum _ (fun k _ => (hψ k).pair_integrable s i j hij.ne) · simp only [ite_eq_right hij, Finset.sum_const_zero] unfold formEnergy simp_rw [hk,hn,hp] rw [show (∑ s, ∑ i, ∑ a, ∑ k, ∫ x, ‖(ψ k).gradient s i a x‖^2) = ∑ k, ∑ s, ∑ i, ∑ a, ∫ x, ‖(ψ k).gradient s i a x‖^2 by simp_rw [Finset.sum_comm (s := Finset.univ) (t := Finset.univ) (f := fun a k => ∫ x, ‖(ψ k).gradient _ _ a x‖^2)] simp_rw [Finset.sum_comm (s := Finset.univ) (t := Finset.univ) (f := fun i k => ∑ a, ∫ x, ‖(ψ k).gradient _ i a x‖^2)] exact Finset.sum_comm, show (∑ s, ∑ i, ∑ k, ∫ x, ‖(ψ k).value s x‖^2 / ‖x i‖) = ∑ k, ∑ s, ∑ i, ∫ x, ‖(ψ k).value s x‖^2 / ‖x i‖ by simp_rw [Finset.sum_comm (s := Finset.univ) (t := Finset.univ) (f := fun i k => ∫ x, ‖(ψ k).value _ x‖^2 / ‖x i‖)] exact Finset.sum_comm, show (∑ s, ∑ i, ∑ j, ∑ k, if i < j then ∫ x, ‖(ψ k).value s x‖^2 / ‖x i-x j‖ else 0) = ∑ k, ∑ s, ∑ i, ∑ j, if i < j then ∫ x, ‖(ψ k).value s x‖^2 / ‖x i-x j‖ else 0 by simp_rw [Finset.sum_comm (s := Finset.univ) (t := Finset.univ) (f := fun j k => if _ < j then ∫ x, ‖(ψ k).value _ x‖^2 / ‖x _-x j‖ else 0)] simp_rw [Finset.sum_comm (s := Finset.univ) (t := Finset.univ) (f := fun i k => ∑ j, if i < j then ∫ x, ‖(ψ k).value _ x‖^2 / ‖x i-x j‖ else 0)] exact Finset.sum_comm] simp only [Finset.mul_sum, Finset.sum_sub_distrib, Finset.sum_add_distrib] end CoulombAtom open MeasureTheory Filter open scoped BigOperators end end OAI