ccs_fit.fitting.spline_functions

This module contains functions for spline construction, evaluation and output.

Module Contents

Classes

Twobody

Twobody class that describes properties of an Atom pair.

Onebody

Onebody class that describes properties of an atom.

Attributes

logger

ccs_fit.fitting.spline_functions.logger
class ccs_fit.fitting.spline_functions.Twobody(name, dismat, distmat_forces, Rcut, range_center=None, range_width=None, search_points=None, Swtype='rep', Rmin=None, Resolution=0.1, const_type='mono', search_mode='full')[source]

Twobody class that describes properties of an Atom pair.

merge_intervals()[source]
dissolve_interval()[source]
get_const()[source]
switch_const(n_switch)[source]
spline_construction()[source]

This function constructs the matrices A, B, C, D.

get_v()[source]

Constructs the v matrix.

Returns:

ndarray – The v matrix for a pair.

Return type:

matrix

get_v_forces(indices)[source]

Constructs the v matrix.

Returns:

The v matrix for a pair.

Return type:

ndarray

get_spline_coeffs()[source]
get_expcoeffs()[source]

Calculates coefficients of exponential function.

Parameters:

  • aa (float) –

  • bb (float) –

  • cc (float) –

  • r0 (float) –

Returns:

beta (float): gamma (float):

Return type:

alpha (float)

class ccs_fit.fitting.spline_functions.Onebody(name, stomat, epsilon_supported=True, epsilon=0.0)[source]

Onebody class that describes properties of an atom.