From 1d414081cc2d3298ad83a6b65fe7235fa95afd3e Mon Sep 17 00:00:00 2001
From: Marcin Kirsz <mkirsz@ed.ac.uk>
Date: Fri, 7 Feb 2025 12:49:14 +0000
Subject: [PATCH] added get_t
---
include/tadah/mlip/structure.h | 3 +++
src/structure.cpp | 6 +++++-
2 files changed, 8 insertions(+), 1 deletion(-)
diff --git a/include/tadah/mlip/structure.h b/include/tadah/mlip/structure.h
index c36baf2..b264a1e 100644
--- a/include/tadah/mlip/structure.h
+++ b/include/tadah/mlip/structure.h
@@ -140,6 +140,9 @@ struct Structure {
/** @return density of this structure in g/cm^3 */
double get_density() const;
+ /** @return temperature of this structure in K */
+ double get_temperature() const;
+
/** @return virial pressure calculated from the stress tensor.
*
* Units: energy/distance^3
diff --git a/src/structure.cpp b/src/structure.cpp
index 9db209c..b759203 100644
--- a/src/structure.cpp
+++ b/src/structure.cpp
@@ -174,7 +174,7 @@ double Structure::get_volume() const {
return cell.row(0)*(cell.row(1).cross(cell.row(2)));
}
double Structure::get_density() const {
- double V = cell.row(0)*(cell.row(1).cross(cell.row(2)));
+ double V = get_volume();
V*=1e-24; // convert to cm^3
double amu = 1.66053906660e-24; // g
double mass = 0;
@@ -182,6 +182,10 @@ double Structure::get_density() const {
return amu*mass/V;
}
+double Structure::get_temperature() const {
+ return T;
+}
+
double Structure::get_virial_pressure() const {
return stress.trace()/get_volume()/3;
}
--
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