From 576b9417564e224c9efbeacaa3964c597a640724 Mon Sep 17 00:00:00 2001 From: Yury Lysogorskiy Date: Tue, 3 Jan 2023 14:18:25 +0100 Subject: [PATCH] ACEBEvaluator: make A_active_set_inv public to make it accessible for another implementations (i.e. KOKKOS) --- ML-PACE/ace/ace_b_evaluator.h | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/ML-PACE/ace/ace_b_evaluator.h b/ML-PACE/ace/ace_b_evaluator.h index bda229a..7a4c1f5 100644 --- a/ML-PACE/ace/ace_b_evaluator.h +++ b/ML-PACE/ace/ace_b_evaluator.h @@ -44,9 +44,6 @@ class ACEBEvaluator : public ACEEvaluator { void init(ACEBBasisSet *basis_set); - // active sets - map> A_active_set_inv; - bool is_linear_extrapolation_grade = true; void resize_projections(); @@ -56,6 +53,8 @@ class ACEBEvaluator : public ACEEvaluator { void validate_ASI_shape(const string &element_name, SPECIES_TYPE st, const vector &shape); public: + // active sets + map> A_active_set_inv; ACEBEvaluator() = default;