From c520717fdba3c6db04a5e629b93979bee8aa9293 Mon Sep 17 00:00:00 2001
From: Nuwan Yapa <yapanuwan@gmail.com>
Date: Wed, 24 Jul 2024 15:41:07 -0400
Subject: [PATCH] Export wave function as HDF5

---
 ho_basis_3body_wf.jl | 27 +++++++++++++++++++++++++++
 1 file changed, 27 insertions(+)
 create mode 100644 ho_basis_3body_wf.jl

diff --git a/ho_basis_3body_wf.jl b/ho_basis_3body_wf.jl
new file mode 100644
index 0000000..4b7c7ba
--- /dev/null
+++ b/ho_basis_3body_wf.jl
@@ -0,0 +1,27 @@
+using HDF5
+
+include("ho_basis_3body.jl")
+
+@time "Eigenvectors" evals, evecs = eigs(H, nev=1, ncv=10, which=:SR, maxiter=5000, tol=1e-8, ritzvec=true, check=1)
+
+idx = argmin(real.(evals))
+
+E = evals[idx]
+@assert imag(E) ≈ 0 "Energy is not real"
+E = real(E)
+println("Exporting E = $E")
+
+wf = real.(evecs[:, idx])
+@assert all(imag.(wf) .≈ 0) "Wave function is not real"
+wf = real.(wf)
+
+h5open("temp/HO_3b.h5", "w") do fid
+    write_attribute(fid, "E", E)
+    write_attribute(fid, "μ1ω1", μ1ω1)
+    write_attribute(fid, "μ2ω2", μ2ω2)
+    write_dataset(fid, "n1", n1s)
+    write_dataset(fid, "l1", l1s)
+    write_dataset(fid, "n2", n2s)
+    write_dataset(fid, "l2", l2s)
+    write_dataset(fid, "wf", wf)
+end