displace_molsys#

optking.displace.displace_molsys(molsys: Molsys, dq_in, fq=None, **kwargs)[source]#

Manage internal coordinate step for a molecular system

Parameters:

  • oMolsys (Molsys) – input molecular system

  • dq (np.ndarray) – input coordinatestep

  • fq (np.ndarray) – forces in internal coordinates (used for printing). passed in au. converted to aJ

  • ensure_convergence (bool (optional)) – Whether to shrink step until backtransformation converges

  • return_str (bool (optional)) – Whether to return a string to report (for OptHelper)

  • 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

Return type:

np.ndarray