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2 changes: 1 addition & 1 deletion src/flare_pp/bffs/sparse_gp.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -605,7 +605,7 @@ void SparseGP ::update_matrices_QR() {
.triangularView<Eigen::Upper>()
.solve(Kuu_eye);
R_inv_diag = R_inv.diagonal();
alpha = R_inv * Q_b;
alpha = R_inv * Q_b.head( R_inv.cols() );
Sigma = R_inv * R_inv.transpose();
}

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15 changes: 9 additions & 6 deletions src/flare_pp/kernels/normalized_dot_product.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -50,8 +50,9 @@ Eigen::MatrixXd NormalizedDotProduct ::envs_envs(const ClusterDescriptor &envs1,
// Why not do envs1.descriptors[s] / envs1.descriptor_norms[s]
// and then multiply them to get norm_dot matrix directly??
// Compute dot products. (Should be done in parallel with MKL.)
Eigen::MatrixXd dot_vals =
envs1.descriptors[s] * envs2.descriptors[s].transpose();
Eigen::MatrixXd dot_vals;
if ((envs1.descriptors[s].rows() != 0) && (envs1.descriptors[s].cols() != 0))
dot_vals = envs1.descriptors[s] * envs2.descriptors[s].transpose();

// Compute kernels.
int n_sparse_1 = envs1.n_clusters_by_type[s];
Expand Down Expand Up @@ -137,10 +138,12 @@ Eigen::MatrixXd NormalizedDotProduct ::envs_struc(const ClusterDescriptor &envs,

for (int s = 0; s < n_types; s++) {
// Compute dot products. (Should be done in parallel with MKL.)
Eigen::MatrixXd dot_vals =
envs.descriptors[s] * struc.descriptors[s].transpose();
Eigen::MatrixXd force_dot =
envs.descriptors[s] * struc.descriptor_force_dervs[s].transpose();
Eigen::MatrixXd dot_vals;
Eigen::MatrixXd force_dot;
if ((envs.descriptors[s].rows() != 0) && (envs.descriptors[s].cols() != 0)) {
dot_vals = envs.descriptors[s] * struc.descriptors[s].transpose();
force_dot = envs.descriptors[s] * struc.descriptor_force_dervs[s].transpose();
}

Eigen::VectorXd struc_force_dot = struc.descriptor_force_dots[s];

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