From 17ffe29643e5b7bc28b462e49effff795b89c58e Mon Sep 17 00:00:00 2001 From: Sudarshan Vijay Date: Thu, 7 Nov 2024 20:21:02 +0100 Subject: [PATCH] update docstrings for meaning of frozen adsorbate and frozen gas --- catmap/thermodynamics/enthalpy_entropy.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/catmap/thermodynamics/enthalpy_entropy.py b/catmap/thermodynamics/enthalpy_entropy.py index f61a8f3..c7e9b16 100755 --- a/catmap/thermodynamics/enthalpy_entropy.py +++ b/catmap/thermodynamics/enthalpy_entropy.py @@ -370,6 +370,8 @@ def zero_point_gas(self): def frozen_gas(self): """ Neglect all thermal contributions, including the zero point energy. + Assumes that the energies provided in the input file are at standard pressure. + The configurational entropy is taken into account in the rate expressions. """ gas_names = self.gas_names thermo_dict = {} @@ -719,6 +721,8 @@ def zero_point_adsorbate(self): def frozen_adsorbate(self): """ Neglect all zero point, enthalpy, entropy corrections to adsorbate energy. + Assumes that the energies provided in the input file are at standard pressure. + The configurational entropy is taken into account in the rate expressions. """ thermo_dict = {} for ads in self.adsorbate_names+self.transition_state_names: