make_internal_coords

optking.optimize.make_internal_coords(o_molsys: Molsys, params: OptParams)

Add optimization coordinates to molecule system. May be called if coordinates have not been added yet, or have been removed due to an algorithm error (bend going linear, or energy increasing, etc.).

Parameters:

• o_molsys (Molsys) – current molecular system.

• params (op.OptParams)

Returns:

o_molsys – The molecular system updated with internal coordinates.

Return type:

Molsys