displace_frag#

optking.displace.displace_frag(frag, dq_in, **kwargs)[source]#

Converts internal coordinate step into the new cartesian geometry

Parameters:

  • F (Fragment (geometry is changed))

  • dq (ndarray) – step (displacement) in internal coordiantes

  • ensure_convergence (bool) – reduce the magntitude of the step size as necessary until the iterative back-transformation actually converges.

  • print_lvl (int (optional)) – [1, 2, 3, 4, 5] How much output to show. May require DEBUG for logging

  • opt_type (str (optional)) – default MIN. IRC requires convergence

  • threshold (float (optional)) – threshold for singular values to not invert

  • bt_dx_conv (float (optional)) – default : 1.0e-12 how tightly to converge cartesian coordinates in backtransformation

  • bt_dx_rms_change_conv (float (optional)) – default : 1.0e-12 How tightly to converge change in cartesian coordinates (rms)

  • bt_max_iter (int (optional)) – default : 100

Returns:

  • np.ndarray (dq achieved)

  • bool (conv and frozen_conv)