From 4ed7d95bf9fc181a6e6303b05b9bf06fae162c06 Mon Sep 17 00:00:00 2001 From: OfirBlumer <62602693+OfirBlumer@users.noreply.github.com> Date: Thu, 27 Feb 2025 15:31:08 +0200 Subject: [PATCH] Update bosonic_exchange.cpp updated documentation of reduced/physical beta convention --- src/REPLICA/bosonic_exchange.cpp | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/REPLICA/bosonic_exchange.cpp b/src/REPLICA/bosonic_exchange.cpp index ee9b9f0cf7..6ffbeb8eb7 100644 --- a/src/REPLICA/bosonic_exchange.cpp +++ b/src/REPLICA/bosonic_exchange.cpp @@ -381,16 +381,15 @@ 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)], + // 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), + // 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, + // H_physical = H_reduced / P. 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 boolean variable to false amounts to adopting the reduced-beta convention. double convention_correction = (physical_beta_convention ? 1 : 1.0 / np);