Fix computation of virial ratio

susilehtola · Feb 4, 2024 · ab83300 · ab83300
1 parent 586a2cb
commit ab83300
Showing 1 changed file with 7 additions and 4 deletions.
diff --git a/src/contrib/hneoci.cpp b/src/contrib/hneoci.cpp
@@ -329,12 +329,15 @@ int main_guarded(int argc, char **argv) {
  double Enuc_CI = arma::as_scalar(C.col(0).t() * V_ci * C.col(0));
 
  printf("CI energy % .15f\n",E(0));
- printf("Electronic kinetic energy (dm) %.9f\n", arma::trace(Pe*T));
- printf("Protonic kinetic energy (dm) %.9f\n", arma::trace(Pp*Tp));
- printf("Total kinetic energy (dm) %.9f\n", arma::trace(Pe*T)+arma::trace(Pp*Tp));
+ double Ekine=arma::trace(Pe*T);
+ double Ekinp=arma::trace(Pp*Tp);
+ double Ekin=Ekine+Ekinp;
+ printf("Electronic kinetic energy (dm) %.9f\n", Ekine);
+ printf("Protonic kinetic energy (dm) %.9f\n", Ekinp);
+ printf("Total kinetic energy (dm) %.9f\n", Ekin);
  printf("Total kinetic energy (CI) %.9f\n", Ekin_CI);
  printf("Electron-proton Coulomb energy %.9f\n", Enuc_CI);
- printf("Virial ratio %e\n",-E(0)/Enuc_CI);
+ printf("Virial ratio %e\n",-E(0)/Ekin);
 
  printf("\nRunning program took %s.\n",t.elapsed().c_str());