Quantum Package Input#

nexus.quantum_package_input.read_qp_value_type(value_filepath)[source]#

nexus.quantum_package_input.read_qp_value(value_filepath)[source]#

nexus.quantum_package_input.write_qp_value(value_filepath, value)[source]#

nexus.quantum_package_input.extract_input_specification(*ezfio_paths)[source]#

class nexus.quantum_package_input.Section(*vars, **kwargs)[source]#

Bases: DevBase

Methods

`append`(value)
`class_error`(message[, header, exit, trace, ...])	Report an error relating to a class.
`error`(message[, header, exit, trace])	Report an error inside a class.
`first`()
`keys`()
`list`(*keys)
`open_log`(filepath)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

class nexus.quantum_package_input.QuantumPackageInput(filepath=None)[source]#

Bases: SimulationInput

Attributes:

working_directory

Methods

`append`(value)
`class_error`(message[, header, exit, trace, ...])	Report an error relating to a class.
`enter`(directory[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
`error`(message[, header, exit, trace])	Report an error inside a class.
`first`()
`keys`()
`list`(*keys)
`log`(texts, *kwargs)	Write output to log file.
`open_log`(filepath)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
check_valid
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_added_keys
extract_optional
get
get_optional
get_path
get_required
incorporate_system
inverse
is_valid
items
last
leave
list_optional
load
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
present
random_key
read
read_file_text
read_text
restore_added_keys
return_structure
return_system
select_random
serial
set
set_optional
set_path
shallow_copy
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_end_splash
write_file_text
write_splash
write_text

added_keys = ['structure', 'run_control']#

run_types = {'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)[source]#

set(**kwargs)[source]#

get(name)[source]#

delete(name)[source]#

extract_added_keys()[source]#

restore_added_keys(extra)[source]#

read(filepath)[source]#

write(filepath=None)[source]#

read_text(text, filepath=None)[source]#

write_text(filepath=None)[source]#

incorporate_system(system)[source]#

check_valid(sections=True, variables=True, types=True, run_type=True, exit=True)[source]#

is_valid()[source]#

nexus.quantum_package_input.generate_quantum_package_input(**kwargs)[source]#