Table of Contents

Class: coords_optimizer ../bkchem/oasa/oasa/coords_optimizer.py
Methods   
__init__
get_angle_gradient
get_angle_gradient2
get_length_gradient
optimize_coords
set_gradient
step
  __init__ 
__init__ ( self )

  get_angle_gradient 
get_angle_gradient (
        self,
        opt_angle,
        refv,
        v1,
        v2,
        )

  get_angle_gradient2 
get_angle_gradient2 (
        self,
        opt_angle,
        refv,
        v1,
        v2,
        )

  get_length_gradient 
get_length_gradient (
        self,
        v1,
        v2,
        opt_length=0,
        )

  optimize_coords 
optimize_coords (
        self,
        mol,
        bond_length=1,
        callback=None,
        )

callback may be used to obtain information about the running optimization, it is called after each step with three parameters - step number, RMS grad and maxgrad

  set_gradient 
set_gradient ( self,  vertex )

  step 
step ( self,  callback=None )


Table of Contents

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