janus.qm_wrapper.QMWrapper

class janus.qm_wrapper.QMWrapper(class_type)

__init__(class_type)

QM wrapper super class

Note

Since QMWrapper is a super class and has abstract methods the user cannot actually instantiate a QMWrapper object, but only its child objects

Methods

__init__(class_type)	QM wrapper super class
build_qm_param()	Function implemented in individual child classes
compute_info()	Function implemented in individual child classes
convert_input()	Function not implemented for QM wrappers
convert_trajectory()	Function not implemented for QM wrappers
get_energy_and_gradient([traj, geometry, …])	Gets the energy and gradient from a QM computation of the primary subsystem
get_main_charges()	Function not implemented for QM wrappers
get_main_info()	Function not implemented for QM wrappers
initialize()	Function not implemented for QM wrappers
optimize_geometry()	Function implemented in individual child classes
set_external_charges()	Function not implemented for QM wrappers
set_up_reporters()	Function not implemented for QM wrappers
take_step(force)	Function not implemented for QM wrappers