From edd1566c021720fcd0508cee01fb8f67e5e34302 Mon Sep 17 00:00:00 2001
From: Michele Nottoli <michele.nottoli@gmail.com>
Date: Fri, 3 Nov 2023 15:21:25 +0100
Subject: [PATCH] Added a new test.
---
tests/test_extrapolation.py | 33 +++++++++++++++++++++++++++++++++
1 file changed, 33 insertions(+)
diff --git a/tests/test_extrapolation.py b/tests/test_extrapolation.py
index ff3befa..eed97dc 100644
--- a/tests/test_extrapolation.py
+++ b/tests/test_extrapolation.py
@@ -73,3 +73,36 @@ def test_partial_extrapolation(datafile):
assert np.linalg.norm(guessed_density - density, ord=np.inf) < THRESHOLD
assert np.linalg.norm(guessed_density - density, ord=np.inf) \
/np.linalg.norm(density, ord=np.inf) < THRESHOLD
+
+@pytest.mark.parametrize("datafile", ["urea.json", "glucose.json"])
+def test_coefficient_extrapolation(datafile):
+
+ # load test data from json file
+ data = utils.load_json(f"tests/{datafile}")
+ nelectrons = data["nelectrons"]
+ natoms = data["trajectory"].shape[1]
+ nbasis = data["overlaps"].shape[1]
+ nframes = data["trajectory"].shape[0]
+
+ # amount of data we want to use for fitting
+ n = 9
+ assert n < nframes
+
+ # initialize an extrapolator
+ extrapolator = gext.Extrapolator(nelectrons, nbasis, natoms, nsteps=n)
+
+ # load data in the extrapolator up to index n - 1
+ for (coords, coeff, overlap) in zip(data["trajectory"][:n],
+ data["coefficients"][:n], data["overlaps"][:n]):
+ extrapolator.load_data(coords, coeff, overlap)
+
+ # check an extrapolation at index n
+ guessed_coefficients = extrapolator.guess_coefficients(
+ data["trajectory"][n], data["overlaps"][n])
+ coeff = data["coefficients"][n][:, :nelectrons//2]
+ density = coeff @ coeff.T
+ guessed_density = guessed_coefficients @ guessed_coefficients.T
+
+ assert np.linalg.norm(guessed_density - density, ord=np.inf) < THRESHOLD
+ assert np.linalg.norm(guessed_density - density, ord=np.inf) \
+ /np.linalg.norm(density, ord=np.inf) < THRESHOLD
--
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