diff --git a/include/tadah/mlip/models/m_blr.h b/include/tadah/mlip/models/m_blr.h index ac2996d53fb96558f577750e3ac873dba069e044..c72ea351fec29957c88c9049baf9d14e1a819eac 100644 --- a/include/tadah/mlip/models/m_blr.h +++ b/include/tadah/mlip/models/m_blr.h @@ -198,7 +198,7 @@ public: for (size_t s=0; s<stdb.size(); ++s) { stdb_(s) = Structure(stdb(s)); - predicted_error(i) = (sqrt(predicted_error(i))-pmean)/stdb(s).natoms(); + predicted_error(i) = (sqrt(predicted_error(i))-pmean); stdb_(s).energy = Tpred(i++); if (config_pred.get<bool>("FORCE")) { for (size_t a=0; a<stdb(s).natoms(); ++a) { @@ -241,7 +241,7 @@ Hint: check different predict() methods."); size_t i=0; while (i<Phi.rows()) { - stdb_(s).energy = Tpred(i++)*stdb(s).natoms(); + stdb_(s).energy = Tpred(i++); if (config.template get<bool>("FORCE")) { stdb_(s).atoms.resize(stdb(s).natoms()); for (size_t a=0; a<stdb(s).natoms(); ++a) { diff --git a/include/tadah/mlip/models/m_krr.h b/include/tadah/mlip/models/m_krr.h index 4424854067b2968130fdaa2a2b93d4dada36cb21..bbe9f7cba6cc2441a0cadf4340ccb171a1b1ada8 100644 --- a/include/tadah/mlip/models/m_krr.h +++ b/include/tadah/mlip/models/m_krr.h @@ -270,7 +270,7 @@ public: stdb_(s) = Structure(stdb(s)); stdb_(s).energy = Tpred(i++); - predicted_error(i) = (sqrt(predicted_error(i))-pmean)/stdb(s).natoms(); + predicted_error(i) = (sqrt(predicted_error(i))-pmean); if (config_pred.get<bool>("FORCE")) { for (size_t a=0; a<stdb(s).natoms(); ++a) { for (size_t k=0; k<3; ++k) { @@ -312,7 +312,7 @@ Hint: check different predict() methods."); size_t i=0; while (i<Phi.rows()) { - stdb_(s).energy = Tpred(i++)*stdb(s).natoms(); + stdb_(s).energy = Tpred(i++); if (config.template get<bool>("FORCE")) { stdb_(s).atoms.resize(stdb(s).natoms()); for (size_t a=0; a<stdb(s).natoms(); ++a) {