comment was removed at 8780cd8 but mistakenly not added somewhere else

This commit is contained in:
yotamfe
2025-02-27 12:23:42 +02:00
parent 361f0dbe3c
commit 7f4d5bf0eb

View File

@ -381,6 +381,18 @@ void BosonicExchange::spring_force_interior_bead(double **f) const
double BosonicExchange::prim_estimator()
{
// In the "reduced-beta convention" [e.g. in J. Chem. Phys. 133, 124104 (2010); also J. Chem. Phys. 74, 4078-4095 (1981)],
// the Boltzmann exponents have the form exp[-(beta/P)H], where H is the classical Hamiltonian of the
// ring polymers. This results in a canonical distribution at P times the physical temperature.
// In contrast, the "physical-beta convention" [e.g. in J. Chem. Phys. 99, 2796-2808 (1993)] uses weights of the form exp(-beta*H),
// such that the temperature of the canonical ensemble coincides with the physical temperature.
// Notably, the classical Hamiltonians of the two conventions differ, with the spring constant
// in the reduced-beta convention being P times larger than that in the physical-beta convention. Additionally, the reduced-beta convention
// lacks a 1/P prefactor in front of the external potential. The Hamiltonians of the two conventions are related through
// H_physical = H_reduced / P. Note however that the expressions for the various estimators are unaffected by this choice,
// so as the algorithm for bosonic exchange. The code below was designed to be compatible with both conventions,
// and the choice of convention only affects a single calculation within it.
// Setting the following boolian variable to false amounts to adopting the reduced-beta convention.
double convention_correction = (physical_beta_convention ? 1 : 1.0 / np);
// Adds the contribution of an interior spring, which is the same as for distinguishable particles.