Bend#

class optking.bend.Bend(a, b, c, constraint='free', bend_type='REGULAR', axes_fixed=False, range_min=None, range_max=None, ext_force=None)[source]#

Bases: Simple

bend coordinate between three atoms a-b-c

Parameters:

  • a (int) – first atom

  • b (int) – second (middle) atom

  • c (int) – third atom

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

  • bend_type (string, optional) – can be regular, linear, or complement (used to describe linear bends)

  • 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

axes_fixed

bend_type

f_show_factor

q_show_factor

Methods Summary

Dq2Dx2(geom, dq2dx2)

DqDx(geom, dqdx[, mini])

compute_axes(geom)

diagonal_hessian_guess(geom, Z, connectivity)

Generates diagonal empirical Hessians in a.u.

fix_bend_axes(geom)

from_dict(d)

q(geom)

q_show(geom)

to_dict()

unfix_bend_axes()

zeta(a, m, n)

Attributes Documentation

axes_fixed#
bend_type#
f_show_factor#
q_show_factor#

Methods Documentation

Dq2Dx2(geom, dq2dx2)[source]#
DqDx(geom, dqdx, mini=False)[source]#
compute_axes(geom)[source]#
diagonal_hessian_guess(geom, Z, connectivity, guess_type='SIMPLE')[source]#

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).

fix_bend_axes(geom)[source]#
classmethod from_dict(d)[source]#
q(geom)[source]#
q_show(geom)[source]#
to_dict()[source]#
unfix_bend_axes()[source]#
static zeta(a, m, n)[source]#