From 2ae7f6e65792abb4718ff328035624f311732cad Mon Sep 17 00:00:00 2001
From: Michele Nottoli <michele.nottoli@gmail.com>
Date: Mon, 4 Mar 2024 13:26:49 +0100
Subject: [PATCH] Fixed normal tangent case.
---
gext/main.py | 17 ++++++++++-------
tests/test_grassmann.py | 3 ++-
2 files changed, 12 insertions(+), 8 deletions(-)
diff --git a/gext/main.py b/gext/main.py
index 61124b7..066d6a3 100644
--- a/gext/main.py
+++ b/gext/main.py
@@ -102,13 +102,16 @@ class Extrapolator:
# pairs, then apply S^1/2
coeff = self._crop_coeff(coeff)
coeff = self._normalize(coeff, overlap)
+
+ # if it is the first time we load data, set the tangent point
+ if self.tangent is None and self.options["tangent"] != "one_before_last":
+ self._set_tangent(coeff)
+
if self.options["tangent"]=="one_before_last":
self.coeffs.push(coeff)
else:
self.gammas.push(self._grassmann_log(coeff))
- # if it is the first time we load data, set the tangent point
- if self.tangent is None and self.options["tangent"] is not "one_before_last":
- self._set_tangent(coeff)
+
# push the new data to the corresponding vectors
self.descriptors.push(self._compute_descriptor(descriptor_input))
@@ -140,7 +143,7 @@ class Extrapolator:
# use the descriptors to find the fitting coefficients
prev_descriptors= self.descriptors.get(n)
- descriptor = self._compute_descriptor(coords)
+ descriptor = self._compute_descriptor(descriptor_input)
fit_coefficients = self._fit(prev_descriptors, descriptor)
print(fit_coefficients)
@@ -224,9 +227,9 @@ class Extrapolator:
q, s, vt = np.linalg.svd(overlap, full_matrices=False)
return q @ np.diag(1.0/np.sqrt(s)) @ vt
- def _compute_descriptor(self, coords) -> np.ndarray:
- """Given a set of coordinates compute the corresponding descriptor."""
- return self.descriptor_calculator.compute(coords)
+ def _compute_descriptor(self, descriptor_input) -> np.ndarray:
+ """Given an input compute the corresponding descriptor."""
+ return self.descriptor_calculator.compute(descriptor_input)
def _fit(self, prev_descriptors, descriptor) -> np.ndarray:
"""Fit the current descriptor using previous descriptors and
diff --git a/tests/test_grassmann.py b/tests/test_grassmann.py
index 69786b2..663220e 100644
--- a/tests/test_grassmann.py
+++ b/tests/test_grassmann.py
@@ -21,7 +21,8 @@ def test_grassmann(datafile):
nframes = data["trajectory"].shape[0]
# initialize an extrapolator
- extrapolator = gext.Extrapolator(nelectrons, nbasis, natoms, nsteps=nframes)
+ extrapolator = gext.Extrapolator(nelectrons, nbasis, natoms, nsteps=nframes,
+ tangent="one")
# load data in the extrapolator
for (coords, coeff, overlap) in zip(data["trajectory"],
--
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