OptParams

class optking.optparams.OptParams(uod)[source]

Bases: object

Attributes Summary

frag_mode

g_convergence

hess_update

intrafrag_hess

irc_direction

opt_coordinates

opt_type

step_type

Methods Summary

from_internal_dict(params)

Assumes that params does not use the input key and syntax, but uses the internal names and internal syntax.

updateDynamicLevelParameters(run_level)

Attributes Documentation

frag_mode
g_convergence
hess_update
intrafrag_hess
irc_direction
opt_coordinates
opt_type
step_type

Methods Documentation

classmethod from_internal_dict(params)[source]

Assumes that params does not use the input key and syntax, but uses the internal names and internal syntax. Meant to be used for recreating options object after dump to dict

updateDynamicLevelParameters(run_level)[source]