From e77a5d559fb92f138078664531e9165930c0aec1 Mon Sep 17 00:00:00 2001 From: gANUSH Date: Wed, 7 Jun 2023 11:47:35 +0200 Subject: [PATCH] Update representations.py --- qml/representations.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/qml/representations.py b/qml/representations.py index 0c4fde29f..bac93fc44 100644 --- a/qml/representations.py +++ b/qml/representations.py @@ -144,7 +144,7 @@ def generate_atomic_coulomb_matrix(nuclear_charges, coordinates, size = 23, sort 1 & \\text{if } \\|{\\bf R}_{i} - {\\bf R}_{j} \\| \\leq r - \Delta r \\\\ \\tfrac{1}{2} \\big(1 + \\cos\\big(\\pi \\tfrac{\\|{\\bf R}_{i} - {\\bf R}_{j} \\| - r + \Delta r}{\Delta r} \\big)\\big) - & \\text{if } r - \Delta r < \\|{\\bf R}_{i} - {\\bf R}_{j} \\| \\leq r - \Delta r \\\\ + & \\text{if } r - \Delta r < \\|{\\bf R}_{i} - {\\bf R}_{j} \\| \\leq r \\\\ 0 & \\text{if } \\|{\\bf R}_{i} - {\\bf R}_{j} \\| > r \\end{cases},