Merge branch 'develop' into 'main'

added get_t

See merge request !18

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

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;
 }