create_two_particle_states Namespace Reference

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

Variable Documentation

tuple create_two_particle_states.args = parser.parse_args()

Definition at line 12 of file create_two_particle_states.py.

tuple create_two_particle_states.atom_meta = zeros(2, dtype=atom_metaType)

Definition at line 47 of file create_two_particle_states.py.

tuple create_two_particle_states.atom_meta_dataset = f.create_dataset("atomMeta", data = atom_meta)

Definition at line 54 of file create_two_particle_states.py.

tuple create_two_particle_states.atom_metaType = dtype([("type", int), ("basisName", "S64")])

Definition at line 46 of file create_two_particle_states.py.

tuple create_two_particle_states.atom_type = dtype([("x", float), ("y", float), ("z", float)])

Definition at line 43 of file create_two_particle_states.py.

list create_two_particle_states.atom_type_1 = config["type1"]

Definition at line 29 of file create_two_particle_states.py.

list create_two_particle_states.atom_type_2 = config["type2"]

Definition at line 30 of file create_two_particle_states.py.

tuple create_two_particle_states.atoms = zeros(2, dtype=atom_type)

Definition at line 44 of file create_two_particle_states.py.

list create_two_particle_states.basis_name = config["basisName"]

Definition at line 31 of file create_two_particle_states.py.

tuple create_two_particle_states.config = yaml.load(config_file)

Definition at line 27 of file create_two_particle_states.py.

tuple create_two_particle_states.config_file = open(args.config_filename, "r")

Definition at line 26 of file create_two_particle_states.py.

list create_two_particle_states.configuration_count = config["n"]

Definition at line 35 of file create_two_particle_states.py.

tuple create_two_particle_states.dataset = f.create_dataset("groundState", data=atoms)

Definition at line 69 of file create_two_particle_states.py.

tuple create_two_particle_states.f = h5py.File(file_path, "w")

Definition at line 41 of file create_two_particle_states.py.

string create_two_particle_states.file_name = "states_atom_%d_atom_%d_basis_%s.h5"

Definition at line 39 of file create_two_particle_states.py.

tuple create_two_particle_states.file_path = os.path.join(output_dir, file_name)

Definition at line 40 of file create_two_particle_states.py.

tuple create_two_particle_states.output_dir = os.path.abspath("tmp")

Definition at line 14 of file create_two_particle_states.py.

tuple create_two_particle_states.parser = ArgumentParser()

Definition at line 9 of file create_two_particle_states.py.

list create_two_particle_states.r12_ground_state = config["r12GroundState"]

Definition at line 36 of file create_two_particle_states.py.

list create_two_particle_states.r12_max = config["r12Max"]

Definition at line 34 of file create_two_particle_states.py.

list create_two_particle_states.r12_min = config["r12Min"]

Definition at line 33 of file create_two_particle_states.py.

tuple create_two_particle_states.r12s = linspace(r12_min, r12_max, configuration_count)

Definition at line 59 of file create_two_particle_states.py.

int create_two_particle_states.stateCounter = 0

Definition at line 72 of file create_two_particle_states.py.

tuple create_two_particle_states.states_group = f.create_group("states")

Definition at line 73 of file create_two_particle_states.py.