Advanced options

Here we describe some functionality of Milady for advanced users. In most of the cases the use of these options gives some errors because of lack of full documentation.

Warning

We do not recommend at all the use of these options unless you are a very advanced developper.

iread_ml (integer)

0 compute on the fly, 1 read from previous run.

Default is 0.

isave_ml (integer)

0 do nothing, 1 write on the HDD and run, 2 MPI and threading.

Default is 0.

kcross (logical): Default is .false..

marginal_likelihood (logical): Default is .false..

sparsification (logical): Default is .false..

n_kcross (integer): Default is 0.

target_type (integer)

1 - energy, 2 - force.

Default is 1.

force_comp (integer)

1 - x component of forces, 2 - y component of forces, 3 - z component of forces.

Default is 1.

toy_model (logical)

Type of the database:

toy_model=.true. Database is generated using an analytical function on which is applied some noise ($L$ being a parameter and D the dimensionality of one point of the data):

\[\begin{split}f(\mathbf{x}, L) = \begin{cases} \sin \left( \frac{2 \pi x_1 }{L} \right) & \text{if } \mathbf{x} \in \mathbb{R}^1 \\ \sin \left( \frac{2 \pi x_1 }{L} \right) + \cos \left( \frac{2 \pi x_2 }{L} \right) & \text{if } \mathbf{x} \in \mathbb{R}^2 \\ \sin \left( \frac{2 \pi x_1 }{L} \right) + \cos \left( \frac{2 \pi x_2 }{L} \right) + \sum_{i=3}^D \exp{ \frac{1}{2 L} \left(x_i-\frac{L}{i-2} \right)^2 } & \text{if } \mathbf{x} \in \mathbb{R}^D, \text{with D $\ge$ 3} \\ \end{cases} \nonumber\end{split}\]
toy_model=.false. Database was already computed. In order to manage the database input please read the section 4.

Default is .false.

build_subdata (logical)

Build a sub database from the whole database.

Default .false..

pref (character(len=2))

The prefix of subdatabase name.

Default "00".

nd_data (integer)

Number of mlposcar files included in the repository from which the database is extracted.

Default 0.

ns_data (integer)

How many mlposcar files are used in order to build the database.

Default 100.

i_begin (integer)

Start to read poscar from i_begin+1.

Default i_begin=0.

kelem (integer)

Random selection of ns_data. Subset of kelem elements of database

Default 100.

path (character(len=60)),

Path to the database where the poscar are located.

Default "/home/marinica/test_ml/data/".

dim_data (integer)

Number of elements of the database. This variable is extrenal (imposed by the user) only in the case toy_model=.true.. Otherwise, this variable is an internal variable that depends on the design of the database (i.e. the file db_file.in

Default 100.

n_frac (real)

Fraction of database used for testing ( dim_data_test = dim_data * n ) and 1.0-n_frac fraction is used for trainning (dim_data_train). ::math`0.0 le n_frac le 1.0`. Set 0 for no prediction. Other possibility to split the database in train and test is given by the desing of the database.

Default 0.d0.