[EA] section
2024年5月22日 更新
[EA] section is required only if you use EA (algo = EA)
| Name | Value | Default | Description |
|---|---|---|---|
n_pop | int | Population from second generation. | |
n_crsov | int | Number of structures generated by crossover. | |
n_perm | int | Number of structures generated by permutation. | |
n_strain | int | Number of structures generated by strain. | |
n_rand | int | Number of structures generated randomly. | |
n_elite | int | Number of elite structures. | |
fit_reverse | bool | False | If False, minimal search. |
n_fittest | int | None | Number of structures which can survive. |
slct_func | TNM, RLT | Select function. | |
t_size | int | 3 | Only used with slct_func = TNM. Tournament size. |
a_rlt | float | 10.0 | Only used with slct_func = RLT. Parameter for linear scaling. |
b_rlt | float | 1.0 | Only used with slct_func = RLT. Parameter for linear scaling. |
crs_lat | equal, random | random | How to mix lattice vectors. |
nat_diff_tole | int | 4 | Tolerance for difference in the number of atoms in crossover. |
ntimes | int | 1 | Number of times in permutation. |
sigma_st | float | 0.5 | Standard deviation for strain. |
maxcnt_ea | int | 50 | Maximum number of trials in EA. |
maxgen_ea | int | 0 | Maximum generation. |
emax_ea | float | None | Upper limit of energy in selecting parents. |
emin_ea | float | None | Lower limit of energy in selecting parents. |
if algo is EA-vc
| Name | Value | Default | Description |
|---|---|---|---|
n_add | int | Number of structures generated by addition. | |
n_elim | int | Number of structures generated by elimination. | |
n_subs | int | Number of structures generated by substitution. | |
target | str | random | Target. only random for now. |
end_point | float, float | Energy of end points for convex hull. |