surfinpy.vibrational_data

surfinpy.vibrational_data.entropy_calc(freq, temp, vib_prop)

Calculates and returns the vibrational entropy for the system.

Parameters

• freq (array_like) – Vibrational frequencies for system.

• temp (array_like) – Temperature range at which the vibrational entropy is calculated

• vib_prop (array_like) – Vibrational Properties read from input yaml file

Returns

svib – Vibrational entropy for the system calculated using the temperature range provided.

Return type

array_like

surfinpy.vibrational_data.recalculate_vib(dataset, bulk)

surfinpy.vibrational_data.vib_calc(vib_file, temp_r)

Calculates and returns the Zero Point Energy (ZPE) and vibrational entropy for the temperature range provided.

Parameters

• vib_file (str):) – yaml file containing vibrational frequencies

• temp_r (array_like) – Temperature range at which the vibrational entropy is calculated

Returns

• zpe (float) – Zero Point energy for the system

• svib (array_like) – Vibrational entropy for the system calculated using the temperature range provided.

surfinpy.vibrational_data.zpe_calc(vib_prop)

Calculates and returns the zero point energy for the system.

Parameters

vib_prop (array_like) – Vibrational Properties read from input yaml file

Returns

zpe – Zero Point energy for the system

Return type

float