Calculating properties using class

All calculations are performed by a single simple class. The class solves all unit conversion problems.

Currently, it is impossible to reuse same class object for calculating another gas. You need to create another class instance instead.

Examples

from ifg_py import IfgCalculator, get_metal_specific_volume
import numpy as np

# see `get_metal_specific_volume` reference for details
v_al = get_metal_specific_volume(density_sgs=2.70, molar_mass_sgs=26.98, num_electrons=3)
T_range = np.array([1, 10, 100, 1000])

calculator = IfgCalculator(temperatures=T_range, specific_volumes=v_al, input_in_si=True, output_in_si=True)

calculator.mu
# array([[9.82775992e+16], [9.82775987e+16], [9.82775550e+16], [9.82731832e+16]])
calculator.p
# array([[1.56068519e-16], [1.56068523e-16], [1.56068870e-16], [1.56103577e-16]])

API Reference

class ifg_py.ifg.IfgCalculator(specific_volumes, temperatures, input_in_si, output_in_si)

C_P

Get IFG heat capacity C_P in atomic units

Returns:C_P[i][j] - C_P in atomic units. i-th index is for temperature, j-th one is for volume

C_S

Get IFG sound speed C_S in atomic units

Returns:C_S[i][j] - C_S in atomic units. i-th index is for temperature, j-th one is for volume

C_T

Get IFG sound speed C_T in atomic units

Returns:C_T[i][j] - C_T in atomic units. i-th index is for temperature, j-th one is for volume

C_V

Get IFG heat capacity C_V in atomic units

Returns:C_V[i][j] - C_V in atomic units. i-th index is for temperature, j-th one is for volume

F

Get IFG Helmholtz potential F in atomic units

Returns:F[i][j] - Helmholtz free energy in atomic units. i-th index is for temperature, j-th one is for volume

S

Get IFG entropy S in atomic units

Returns:S[i][j] - Entropy in atomic units. i-th index is for temperature, j-th one is for volume

get_all_properties(csv_dir=None)

Calculate all properties and save them to csv file

Parameters:csv_dir – Directory to save csv files to Returns:dict {‘property_name’: ndarray}

mu

Get IFG chemical potential mu in atomic units

Returns:mu[i][j] - chemical potential in atomic units. i-th index is for temperature, j-th one is for volume

p

Get IFG pressure P in atomic units

Returns:P[i][j] - Pressure in atomic units. i-th index is for temperature, j-th one is for volume