test_sparrow.Calculation Class Reference

Collaboration diagram for test_sparrow.Calculation:

Public Member Functions
def	__init__
def	run
def	get_energy
def	get_first_singlet_transition_energy
def	get_first_triplet_transition_energy
def	get_first_unrestricted_transition_energy
def	get_gradients
def	get_hessian
def	get_frequencies
def	get_actual_temperature
def	get_actual_symmetry_number
def	get_enthalpy
def	get_atomic_hessians

Public Attributes
	structure
	method
	molecular_charge
	spin_multiplicity
	unrestricted
	calculate_gradients
	calculate_hessian
	calculate_atomic_hessians
	calculate_thermochemistry
	requested_symmetry_number
	wavefunction
	excited_states
	orbital_mixing
	spin_block
	requested_temperature
	symmetry_number
	energy
	first_singlet_energy
	first_triplet_energy
	first_unrestricted_energy
	gradients
	hessian
	atomic_hessians
	frequencies
	actual_temperature
	enthalpy
	mixer

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The documentation for this class was generated from the following file:

• src/Sparrow/Tests/AppTests/test_sparrow.py