From 44577c5789d785e350d4d2e5fe648b09a9d36212 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Wed, 7 Aug 2024 15:17:09 +0100 Subject: [PATCH] Fix polarisability prediction. Need to square the result. --- emle/models.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/emle/models.py b/emle/models.py index 9ab137e..ed80183 100644 --- a/emle/models.py +++ b/emle/models.py @@ -416,7 +416,7 @@ def forward(self, atomic_numbers, charges_mm, xyz_qm, xyz_mm): if self._alpha_mode == "species": k = self._k[species_id] else: - k = self._gpr(aev, self._ref_mean_k, self._c_k, species_id) + k = self._gpr(aev, self._ref_mean_k, self._c_k, species_id) ** 2 r_data = self._get_r_data(xyz_qm_bohr) mesh_data = self._get_mesh_data(xyz_qm_bohr, xyz_mm_bohr, s) q = self._get_q(r_data, s, chi)