Stre

class optking.stre.Stre(a, b, constraint='free', inverse=False, range_min=None, range_max=None, ext_force=None)

Bases: Simple

stretching coordinate between two atoms

Parameters

• a (int) – atom 1 (zero indexing)

• b (int) – atom 2 (zero indexing)

• constraint (string) – set stretch as ‘free’, ‘frozen’, ‘ranged’, etc.

• inverse (boolean) – identifies 1/R coordinate

• range_min (float) – don’t let value get smaller than this

• range_max (float) – don’t let value get larger than this

• ext_force (string_math_fx) – class for evaluating additional external force

Attributes Summary

f_show_factor
inverse
q_show_factor

Methods Summary

Dq2Dx2(geom, dq2dx2)	# Return derivative B matrix elements.
DqDx(geom, dqdx[, mini])
diagonal_hessian_guess(geom, Z, connectivity)	Generates diagonal empirical Hessians in a.u.
from_dict(d)
q(geom)
q_show(geom)
to_dict()

Attributes Documentation

f_show_factor

inverse

q_show_factor

Methods Documentation

Dq2Dx2(geom, dq2dx2)

# Return derivative B matrix elements. Matrix is cart X cart and passed in. :param geom: :type geom: np.ndarray :param dq2dx2: to be added to :type dq2dx2: np.ndarray

DqDx(geom, dqdx, mini=False)

diagonal_hessian_guess(geom, Z, connectivity, guess_type='SIMPLE')

Generates diagonal empirical Hessians in a.u. such as Schlegel, Theor. Chim. Acta, 66, 333 (1984) and Fischer and Almlof, J. Phys. Chem., 96, 9770 (1992).

classmethod from_dict(d)

q(geom)

q_show(geom)

to_dict()