src.abinitio Namespace Reference

Classes
class	AbInitio
	Subclass of Target for fitting force fields to ab initio data. More...

Functions
def	norm2 (arr, a=0, n=None, step=3)
	Given a one-dimensional array, return the norm-squared of every "step" elements, starting at 'a' and computing 'n' total elements (so arr[a:a+step*n] must be valid). More...
def	compute_objective_part (SPX, QQ0, Q0, Z, a, n, energy=False, subtract_mean=False, divide=1, L=None, R=None, L2=None, R2=None)
def	plot_qm_vs_mm (Q, M, M_orig=None, title='')

Variables
	logger = getLogger(__name__)

Function Documentation

compute_objective_part()

def src.abinitio.compute_objective_part	(		SPX,
			QQ0,
			Q0,
			Z,
			a,
			n,
			energy = False,
			subtract_mean = False,
			divide = 1,
			L = None,
			R = None,
			L2 = None,
			R2 = None
	)

Definition at line 1114 of file abinitio.py.

norm2()

def src.abinitio.norm2	(		arr,
			a = 0,
			n = None,
			step = 3
	)

Given a one-dimensional array, return the norm-squared of every "step" elements, starting at 'a' and computing 'n' total elements (so arr[a:a+step*n] must be valid).

Parameters

arr : np.ndarray One-dimensional array to be normed a : int, default=0 The starting index n : int, or None The number of norms to calculate (in intervals of step) step : int, default=3 The number of elements in each norm calculation (this is usually 3)

Definition at line 47 of file abinitio.py.

plot_qm_vs_mm()

def src.abinitio.plot_qm_vs_mm	(		Q,
			M,
			M_orig = None,
			title = ''
	)

Definition at line 1145 of file abinitio.py.

Variable Documentation

logger

src.abinitio.logger = getLogger(__name__)

Definition at line 28 of file abinitio.py.