From d25ec8ba8a777d5d9a38c7200bb876e4cf167d91 Mon Sep 17 00:00:00 2001
From: mkirsz <s1351949@sms.ed.ac.uk>
Date: Sun, 16 Feb 2025 23:11:44 +0000
Subject: [PATCH] Always augment matrix by ncols()
---
include/tadah/mlip/design_matrix/design_matrix.h | 3 +++
1 file changed, 3 insertions(+)
diff --git a/include/tadah/mlip/design_matrix/design_matrix.h b/include/tadah/mlip/design_matrix/design_matrix.h
index 2edf859..5a785ec 100644
--- a/include/tadah/mlip/design_matrix/design_matrix.h
+++ b/include/tadah/mlip/design_matrix/design_matrix.h
@@ -256,6 +256,9 @@ private:
if (force) rows+=stdb(s).natoms()*3;
}
+ // Add space for augmented matrix
+ rows += cols;
+
T.resize(rows);
Tlabels.resize(rows);
Phi.resize(rows,cols);
--
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