create_two_particle_states.py File Reference

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Namespaces
	create_two_particle_states

Constant Groups
	create_two_particle_states

Variables
tuple	create_two_particle_states.parser = ArgumentParser()
tuple	create_two_particle_states.args = parser.parse_args()
tuple	create_two_particle_states.output_dir = os.path.abspath("tmp")
tuple	create_two_particle_states.config_file = open(args.config_filename, "r")
tuple	create_two_particle_states.config = yaml.load(config_file)
list	create_two_particle_states.atom_type_1 = config["type1"]
list	create_two_particle_states.atom_type_2 = config["type2"]
list	create_two_particle_states.basis_name = config["basisName"]
list	create_two_particle_states.r12_min = config["r12Min"]
list	create_two_particle_states.r12_max = config["r12Max"]
list	create_two_particle_states.configuration_count = config["n"]
list	create_two_particle_states.r12_ground_state = config["r12GroundState"]
string	create_two_particle_states.file_name = "states_atom_%d_atom_%d_basis_%s.h5"
tuple	create_two_particle_states.file_path = os.path.join(output_dir, file_name)
tuple	create_two_particle_states.f = h5py.File(file_path, "w")
tuple	create_two_particle_states.atom_type = dtype([("x", float), ("y", float), ("z", float)])
tuple	create_two_particle_states.atoms = zeros(2, dtype=atom_type)
tuple	create_two_particle_states.atom_metaType = dtype([("type", int), ("basisName", "S64")])
tuple	create_two_particle_states.atom_meta = zeros(2, dtype=atom_metaType)
tuple	create_two_particle_states.atom_meta_dataset = f.create_dataset("atomMeta", data = atom_meta)
tuple	create_two_particle_states.r12s = linspace(r12_min, r12_max, configuration_count)
tuple	create_two_particle_states.dataset = f.create_dataset("groundState", data=atoms)
int	create_two_particle_states.stateCounter = 0
tuple	create_two_particle_states.states_group = f.create_group("states")