-
Notifications
You must be signed in to change notification settings - Fork 0
/
parame.py
49 lines (40 loc) · 1.37 KB
/
parame.py
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
# File of parameters for bm3_thermal_2.py
# Temperature range (delta), number of points in the range (nump) and
# degree (degree) of the fitting polynomium for the calculation of the F
# free energy and its first and second derivatives with respect to T,
# in order to calculate the entropy and the specific heat at constant volume
# Parameters used by the entropy_v function
delta=10.
nump=8
degree=4
# Same as above parameters, used by the thermal_exp_v function used
# to calculate the thermal expansion
delta_alpha=20.
nump_alpha=10
degree_alpha=4
# Same as above, used for the calculation of the bulk modulus
# K at a given pressure, by direct numerical derivative with
# respect to V. Used by the functions bulk_modulus_p, grun_mode_vol
# and pressure_dir
delta_v=0.5
nump_v=9
degree_v=3
v_frac=0.0015
# Number of points in the volume range for plotting the function
# F(V) in eos_temp
nvol_eos=40
# Function compare_exp: number of points for fitting Cp(T)
# and number of points for plotting
ntemp_fit_compare=30
ntemp_plot_compare=120
# Functions alpha_serie and cp_serie: number of points for plotting
# fitted Cp(T) and alpha(T)
ntemp_plot_cp=80
# Number of points for plotting frequency fits
nvol=40
# Number of points for the pressure_freq_list function
npres=15
# Kieffer model stack
kt_init=0.01
kt_fin=3500
kt_points=1000