abinitio.py File Reference

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

Namespaces
	src.abinitio
	forcebalance.abinitio
	Ab-initio fitting module (energies, forces, resp).

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

Variables
	src.abinitio.logger = getLogger(__name__)