From e923b5042b87b3a0d62cc78e1aad779e68b157ed Mon Sep 17 00:00:00 2001
From: mkirsz <s1351949@sms.ed.ac.uk>
Date: Mon, 3 Mar 2025 22:54:55 +0000
Subject: [PATCH] Consistent (lack of) rescaling
---
include/tadah/mlip/models/m_blr.h | 4 ++--
include/tadah/mlip/models/m_krr.h | 4 ++--
2 files changed, 4 insertions(+), 4 deletions(-)
diff --git a/include/tadah/mlip/models/m_blr.h b/include/tadah/mlip/models/m_blr.h
index ac2996d..c72ea35 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 4424854..bbe9f7c 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) {
--
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