create_three_particle_states.py File Reference

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Namespaces
	create_three_particle_states

Constant Groups
	create_three_particle_states

Variables
tuple	create_three_particle_states.parser = ArgumentParser()
tuple	create_three_particle_states.args = parser.parse_args()
tuple	create_three_particle_states.output_dir = os.path.abspath("tmp")
tuple	create_three_particle_states.config_file = open(args.config_filename, "r")
tuple	create_three_particle_states.config = yaml.load(config_file)
tuple	create_three_particle_states.output_file_name = os.path.join(output_dir, "three_particle_states.h5")
tuple	create_three_particle_states.f = h5py.File(output_file_name, "w")
tuple	create_three_particle_states.atomType = dtype([("x", float), ("y", float), ("z", float)])
tuple	create_three_particle_states.atoms = zeros(3, dtype=atomType)
tuple	create_three_particle_states.atomMetaType = dtype([("type", int), ("basisName", "S64")])
tuple	create_three_particle_states.atomMeta = zeros(3, dtype=atomMetaType)
tuple	create_three_particle_states.dataset2 = f.create_dataset("atomMeta", data=atomMeta)
tuple	create_three_particle_states.angles = linspace(config["angleMin"], config["angleMax"], config["angleCount"])
tuple	create_three_particle_states.r12s = linspace(config["r12Min"], config["r12Max"], config["r12Count"])
tuple	create_three_particle_states.r13s = linspace(config["r13Min"], config["r13Max"], config["r13Count"])
list	create_three_particle_states.ground_state_angle = config["groundState"]
tuple	create_three_particle_states.gound_state_dataset = f.create_dataset("groundState", data=atoms)
tuple	create_three_particle_states.statesGroup = f.create_group("states")
int	create_three_particle_states.skipped = 0
int	create_three_particle_states.stateCounter = 0
tuple	create_three_particle_states.dataset = statesGroup.create_dataset("state%010d" % stateCounter, data=atoms)