symfc

import numpy as np from symfc.symfc import Symfc # In a real scenario, these would come from your simulation or experiment. # lattice: 3x3 matrix representing the supercell lattice vectors. # positions: Nx3 array of atomic positions in fractional coordinates within the supercell. # numbers: N array of atomic numbers for each atom in the supercell. # forces: M x (N*3) array of forces for M displacement datasets. # displacements: M x (N*3) array of displacements for M displacement datasets. # --- Dummy Data for demonstration (replace with your actual data) --- # Example: a 1-atom supercell (highly simplified, not practical for real phonon calcs) num_atom_supercell = 1 num_displacement_datasets = 1 lattice = np.array([[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]) positions = np.array([[0.0, 0.0, 0.0]]) # Single atom at origin numbers = np.array([1]) # Hydrogen atom forces = np.random.rand(num_displacement_datasets, num_atom_supercell * 3) displacements = np.random.rand(num_displacement_datasets, num_atom_supercell * 3) dataset_weights = np.ones(num_displacement_datasets) # --- End Dummy Data --- # Instantiate the Symfc calculator try: calculator = Symfc( forces=forces, displacements=displacements, supercell_lattice=lattice, supercell_positions=positions, supercell_numbers=numbers, # For this quickstart, assume primitive cell is the same as supercell primitive_lattice=lattice, primitive_positions=positions, primitive_numbers=numbers, dataset_weights=dataset_weights, physical_units=True # Set to False if your units are already compatible ) print("Symfc object instantiated successfully.") # To compute force constants, you would typically call: # force_constants = calculator.run() # print("Force constants calculated (shape will vary):", force_constants.shape) except Exception as e: print(f"Error instantiating Symfc: {e}")