md.utils.thermostat_utils.load_gle_matrices

md.utils.thermostat_utils.load_gle_matrices(filename: str)[source]

Load GLE thermostat files formatted in raw format as generated via http://gle4md.org/index.html?page=matrix The generated matrices are torch tensors of the shape normal_modes x s+1 x s+1, where normal_modes is 1 except in the case of the PIGLET thermostat and s is the number of degrees of freedom added via GLE. Automatically recognizes used units and converts them to atomic units.

Parameters:

filename (str) – Path to the file the GLE thermostat parameters should be loaded from.

Returns:

Tuple of two square torch tensors containing the a_matrix and c_matrix parameters required to: initialize GLE type thermostats.

Return type:

tuple