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Reading of thermodynamic data #64

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merged 2 commits into from
Nov 14, 2023
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Reading of thermodynamic data #64

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165753b
Now reading gibbs free energy and enthalpy
YHordijk Nov 14, 2023
b63a4af
Added missing energy keys to docstring
YHordijk Nov 14, 2023
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6 changes: 6 additions & 0 deletions TCutility/results/adf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -77,6 +77,8 @@ def get_properties(info: Result) -> Result:
- **energy.orbint.{symmetry label} (float)** – orbital interaction energy from a specific symmetry label (|kcal/mol|).
- **energy.pauli.total (float)** – total Pauli repulsion energy (|kcal/mol|).
- **energy.dispersion (float)** – total dispersion energy (|kcal/mol|).
- **energy.gibbs (float)** – Gibb's free energy (|kcal/mol|). Only populated if vibrational modes were calculated.
- **energy.enthalpy (float)** – enthalpy (|kcal/mol|). Only populated if vibrational modes were calculated.
- **vibrations.number_of_modes (int)** – number of vibrational modes for this molecule, 3N-5 for non-linear molecules and 3N-6 for linear molecules, where N is the number of atoms.
- **vibrations.number_of_imaginary_modes (int)** – number of imaginary vibrational modes for this molecule.
- **vibrations.frequencies (float)** – vibrational frequencies associated with the vibrational modes, sorted from low to high (|cm-1|).
Expand Down Expand Up @@ -121,6 +123,10 @@ def read_vibrations(reader: cache.TrackKFReader) -> Result:
ret.energy.pauli.total = reader_adf.read('Energy', 'Pauli Total') * constants.HA2KCALMOL
ret.energy.dispersion = reader_adf.read('Energy', 'Dispersion Energy') * constants.HA2KCALMOL

if ('Thermodynamics', 'Gibbs free Energy') in reader_adf:
ret.energy.gibbs = reader_adf.read('Thermodynamics', 'Gibbs free Energy') * constants.HA2KCALMOL
ret.energy.enthalpy = reader_adf.read('Thermodynamics', 'Enthalpy') * constants.HA2KCALMOL

# vibrational information
if ('Vibrations', 'nNormalModes') in reader_adf:
ret.vibrations = read_vibrations(reader_adf)
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