init_system

libra_py.init_system.init_system(label, R, g, rnd, T, sigma, df, data_file='elements.dat')

This function creates and instance of the System object which will be used in classical MD.

Parameters

• label (list of Nat strings) – Atom names

• R (list of Nat VECTORs) – Coordinates of all atoms [ units: Bohr ]

• g (list of Nat VECTORs) – Gradients on all atoms [ units: Ha/Bohr ]

• rnd (Random) – Random number generator object

• T (double) – Target temperature used to initialize momenta of atoms [ units: K ]

• sigma (double) – The magnitude of a random displacement of each atom from its center [ units: Bohr ]

• df (double) – Controls additional (debug) printing

• data_file (string) – The file containing information about elements.

Returns

syst : The System object that contains all the geometry information

Return type

( System )