qmctorch.scf.calculator.calculator_base module¶

class qmctorch.scf.calculator.calculator_base.CalculatorBase(atoms, atom_coords, basis, scf, units, molname, calcname, savefile)[source]¶

Bases: object

run()[source]¶

save_data()[source]¶

static normalize_columns(mat)[source]¶

Normalize a matrix column-wise.

Parameters:	{np.ndarray} -- the matrix to be normalized (mat) –
Returns:	np.ndarray – normalized matrix