import Mathlib import OAI.Analysis.CoulombIonization.Fermionic.Slater namespace OAI noncomputable section open MeasureTheory Filter open scoped Topology BigOperators ContDiff open MeasureTheory Filter open scoped BigOperators ComplexConjugate namespace CoulombAtom lemma complex_integral_norm_sq {α : Type*} [MeasurableSpace α] {μ : Measure α} (f : α → ℂ) : (∫ x, conj (f x) * f x ∂μ) = (∫ x, ‖f x‖^2 ∂μ : ℝ) := by calc _ = ∫ x, (Complex.ofReal (‖f x‖^2)) ∂μ := by apply integral_congr_ae exact Filter.Eventually.of_forall (fun x => by simpa only [Complex.sq_norm] using (Complex.normSq_eq_conj_mul_self (z := f x)).symm) _ = _ := integral_ofReal (𝕜 := ℂ) lemma integral_norm_sq_weighted_sum {α ι : Type*} [MeasurableSpace α] {μ : Measure α} [Fintype ι] (a : ι → ℂ) (f : ι → α → ℂ) (hf : ∀ i, MemLp (f i) 2 μ) : (Complex.ofReal (∫ x, ‖∑ i, a i * f i x‖^2 ∂μ)) = ∑ i, ∑ j, conj (a i) * a j * (∫ x, conj (f i x) * f j x ∂μ) := by rw [← complex_integral_norm_sq] have hi (i j : ι) : Integrable (fun x => conj (a i) * a j * (conj (f i x) * f j x)) μ := ((hf i).star.integrable_mul (hf j)).const_mul _ have he (x : α) : conj (∑ i, a i * f i x) * (∑ i, a i * f i x) = ∑ i, ∑ j, conj (a i) * a j * (conj (f i x) * f j x) := by simp only [map_sum, map_mul] rw [Finset.sum_mul] simp_rw [Finset.mul_sum] apply Finset.sum_congr rfl intro i _ apply Finset.sum_congr rfl intro j _ ring simp_rw [he] rw [integral_finsetSum _ (fun i _ => integrable_finsetSum _ (fun j _ => hi i j))] simp_rw [integral_finsetSum _ (fun j _ => hi _ j), integral_const_mul] variable {α : Type*} [MeasurableSpace α] {μ : Measure α} [SigmaFinite μ] {n : ℕ} def slaterCoordinateTensor (φ ψ : Fin n → α → ℂ) (j : Fin n) (σ : Equiv.Perm (Fin n)) (x : Fin n → α) : ℂ := ∏ i, (if i=j then ψ else φ) (σ i) (x i) def slaterCoordinateRaw (φ ψ : Fin n → α → ℂ) (j : Fin n) (x : Fin n → α) : ℂ := ∑ σ : Equiv.Perm (Fin n), ((σ.sign : ℤ) : ℂ) * slaterCoordinateTensor φ ψ j σ x lemma memLp_slaterCoordinateTensor {φ ψ : Fin n → α → ℂ} (hφ : ∀ i, MemLp (φ i) 2 μ) (hψ : ∀ i, MemLp (ψ i) 2 μ) (j : Fin n) (σ : Equiv.Perm (Fin n)) : MemLp (slaterCoordinateTensor φ ψ j σ) 2 (Measure.pi fun _ : Fin n => μ) := by have h (i : Fin n) : MemLp ((if i=j then ψ else φ) (σ i)) 2 μ := by split_ifs <;> first | exact hψ _ | exact hφ _ have hm : AEStronglyMeasurable (slaterCoordinateTensor φ ψ j σ) (Measure.pi fun _ : Fin n => μ) := by unfold slaterCoordinateTensor apply Finset.aestronglyMeasurable_fun_prod intro i _ exact (h i).aestronglyMeasurable.comp_quasiMeasurePreserving (Measure.quasiMeasurePreserving_eval (fun _ : Fin n => μ) i) apply (memLp_two_iff_integrable_sq_norm hm).mpr simpa only [slaterCoordinateTensor, norm_prod, Finset.prod_pow] using Integrable.fintype_prod (fun i : Fin n => (h i).norm.integrable_sq) lemma memLp_slaterCoordinateRaw {φ ψ : Fin n → α → ℂ} (hφ : ∀ i, MemLp (φ i) 2 μ) (hψ : ∀ i, MemLp (ψ i) 2 μ) (j : Fin n) : MemLp (slaterCoordinateRaw φ ψ j) 2 (Measure.pi fun _ : Fin n => μ) := memLp_finsetSum _ (fun σ _ => (memLp_slaterCoordinateTensor hφ hψ j σ).const_mul _) lemma slaterCoordinateTensor_inner (φ ψ : Fin n → α → ℂ) (ho : ∀ i k, (∫ t, conj (φ i t) * φ k t ∂μ) = if i=k then 1 else 0) (j : Fin n) (σ τ : Equiv.Perm (Fin n)) : (∫ x, conj (slaterCoordinateTensor φ ψ j σ x) * slaterCoordinateTensor φ ψ j τ x ∂Measure.pi (fun _ : Fin n => μ)) = if σ=τ then (∫ t, ‖ψ (σ j) t‖^2 ∂μ : ℝ) else 0 := by simp only [slaterCoordinateTensor, map_prod, ← Finset.prod_mul_distrib] rw [integral_fintype_prod_eq_prod (μ := fun _ : Fin n => μ) (fun i t => conj ((if i=j then ψ else φ) (σ i) t) * (if i=j then ψ else φ) (τ i) t)] by_cases he : σ=τ · subst τ rw [ite_eq_left rfl, Finset.prod_eq_single j] · simpa only [ite_eq_left (show j=j from rfl), ite_true] using complex_integral_norm_sq (μ := μ) (ψ (σ j)) · intro i _ hij rw [ite_eq_right hij, ho, ite_eq_left rfl] · simp · rw [ite_eq_right he] have hh : ∃ i, i ≠ j ∧ σ i ≠ τ i := by by_contra! hh exact he (permutations_eq_of_agree_except σ τ j hh) obtain ⟨i,hij,hi⟩ := hh apply Finset.prod_eq_zero (Finset.mem_univ i) rw [ite_eq_right hij, ho, ite_eq_right hi] lemma slaterCoordinateRaw_norm_sq_integral {φ ψ : Fin n → α → ℂ} (hφ : ∀ i, MemLp (φ i) 2 μ) (hψ : ∀ i, MemLp (ψ i) 2 μ) (ho : ∀ i k, (∫ t, conj (φ i t) * φ k t ∂μ) = if i=k then 1 else 0) (j : Fin n) : (∫ x, ‖slaterCoordinateRaw φ ψ j x‖^2 ∂Measure.pi (fun _ : Fin n => μ)) = ∑ σ : Equiv.Perm (Fin n), ∫ t, ‖ψ (σ j) t‖^2 ∂μ := by apply Complex.ofReal_injective rw [Complex.ofReal_sum] change (Complex.ofReal (∫ x, ‖∑ σ : Equiv.Perm (Fin n), ((σ.sign : ℤ) : ℂ) * slaterCoordinateTensor φ ψ j σ x‖^2 ∂Measure.pi (fun _ : Fin n => μ))) = _ rw [integral_norm_sq_weighted_sum _ _ (memLp_slaterCoordinateTensor hφ hψ j)] apply Finset.sum_congr rfl intro σ _ simp_rw [slaterCoordinateTensor_inner φ ψ ho] rw [Finset.sum_eq_single σ] · simp only [ite_true, map_intCast] rw [← pow_two, complex_sign_sq, one_mul] · intro τ _ ht simp only [ite_eq_right (Ne.symm ht), Complex.ofReal_zero, mul_zero] · simp lemma slaterCoordinateRaw_sum_norm_sq_integral {φ ψ : Fin n → α → ℂ} (hφ : ∀ i, MemLp (φ i) 2 μ) (hψ : ∀ i, MemLp (ψ i) 2 μ) (ho : ∀ i k, (∫ t, conj (φ i t) * φ k t ∂μ) = if i=k then 1 else 0) : (∑ j : Fin n, ∫ x, ‖slaterCoordinateRaw φ ψ j x‖^2 ∂Measure.pi (fun _ : Fin n => μ)) = (n.factorial : ℝ) * ∑ i, ∫ t, ‖ψ i t‖^2 ∂μ := by simp_rw [slaterCoordinateRaw_norm_sq_integral hφ hψ ho] rw [Finset.sum_comm] have he (σ : Equiv.Perm (Fin n)) : (∑ j, ∫ t, ‖ψ (σ j) t‖^2 ∂μ) = ∑ i, ∫ t, ‖ψ i t‖^2 ∂μ := Equiv.sum_comp σ (fun i => ∫ t, ‖ψ i t‖^2 ∂μ) simp_rw [he] simp only [Finset.sum_const, Finset.card_univ, Fintype.card_perm, Fintype.card_fin, nsmul_eq_mul] end CoulombAtom end end OAI