Quantum Package Input

nexus.quantum_package_input.read_qp_value_type(value_filepath)

nexus.quantum_package_input.read_qp_value(value_filepath)

nexus.quantum_package_input.write_qp_value(value_filepath, value)

nexus.quantum_package_input.extract_input_specification(*ezfio_paths)

class nexus.quantum_package_input.Section

Bases: DevBaseNexus

Methods

copy()
save([filepath])

clear
error
items
keys
load
nxs_print
update
values
warn

class nexus.quantum_package_input.QuantumPackageInput(filepath=None)

Bases: SimulationInput

Attributes:

working_directory

Methods

copy()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])

check_valid
clear
delete
error
extract_added_keys
get
incorporate_system
is_valid
items
keys
leave
load
mem_usage
present
read
read_file_text
read_text
restore_added_keys
return_structure
return_system
set
update
values
warn
write
write_file_text
write_text

added_keys = frozenset({'run_control', 'structure'})

run_types = frozenset({'cis', 'cisd', 'diagonalize_h', 'fci', 'fcidump', 'four_idx_transform', 'install', 'ks_scf', 'molden', 'print_ci_vectors', 'print_e_conv', 'print_ecmd_pbe_ontop', 'print_h0j', 'print_pgm', 'print_rsdft_variational_energy', 'print_wf', 'pt2', 'qmc_create_wf', 'qmc_e_curve', 'qp_ao_ijkl_r3_ints', 'qp_cipsi_rsh', 'qp_convert_qmcpack_to_ezfio.py', 'reorder_dets', 'rs_ks_scf', 'save_for_qmcpack', 'save_natorb', 'save_one_e_dm', 'save_ortho_mos', 'scf', 'target_pt2_qmc', 'truncate_wf_spin', 'truncate_wf_spin_no_H', 'two_body_dm.main', 'uninstall', 'write_2_body_dm_fci_dump', 'write_effective_rsdft_hamiltonian', 'write_erf_and_regular_ints', 'write_integrals_erf', 'write_rsdft_h_read_ints'})

present(name)

set(**kwargs)

get(name)

delete(name)

extract_added_keys()

restore_added_keys(extra)

read(filepath)

write(filepath=None)

read_text(text, filepath=None)

write_text(filepath=None)

incorporate_system(system)

check_valid(*, sections=True, variables=True, types=True, run_type=True, exit=True)

is_valid()

nexus.quantum_package_input.generate_quantum_package_input(**kwargs)