Searched refs:atom_grad (Results 1 – 4 of 4) sorted by relevance
116 cvm::rvector const atom_grad = group.b_rotate ? in debug_gradients() local135 (cvm::debug_gradients_step_size * (atom_grad[id] + group.fit_gradients[ia][id])) : in debug_gradients()136 (cvm::debug_gradients_step_size * atom_grad[id]); in debug_gradients()
639 cvm::rvector const atom_grad = b_rotate ? in calc_fit_gradients() local645 atom_grad; in calc_fit_gradients()
528 cvm::rvector const atom_grad = (group->is_enabled(f_ag_rotate) ? in debug_gradients() local531 gradient_sum += atom_grad; in debug_gradients()546 (cvm::debug_gradients_step_size * (atom_grad[id] + group->fit_gradients[ia][id])) : in debug_gradients()547 (cvm::debug_gradients_step_size * atom_grad[id]); in debug_gradients()564 cvm::rvector const atom_grad = ref_group->fit_gradients[ia]; in debug_gradients() local565 fit_gradient_sum += atom_grad; in debug_gradients()581 cvm::real const dx_pred = cvm::debug_gradients_step_size * atom_grad[id]; in debug_gradients()
1192 cvm::rvector atom_grad; in calc_fit_gradients() local1195 atom_grad += atoms[i].grad; in calc_fit_gradients()1197 if (is_enabled(f_ag_rotate)) atom_grad = (rot.inverse()).rotate(atom_grad); in calc_fit_gradients()1198 atom_grad *= (-1.0)/(cvm::real(group_for_fit->size())); in calc_fit_gradients()1201 group_for_fit->fit_gradients[j] = atom_grad; in calc_fit_gradients()