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update docstrings for meaning of frozen adsorbate and frozen gas #171

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update docstrings for meaning of frozen adsorbate and frozen gas #171

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4 changes: 4 additions & 0 deletions catmap/thermodynamics/enthalpy_entropy.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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 = {}
Expand Down Expand Up @@ -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:
Expand Down