PySCF Input

nexus.pyscf_input.render_string(s_in, n)

nexus.pyscf_input.render_array(a, n)

class nexus.pyscf_input.PyscfInput(template=None, prefix=None, custom=None, system=None, units=None, *, use_folded=True, mole=None, cell=None, sys_var=None, mole_var='mol', cell_var='cell', save_qmc=False, checkpoint=False, mf_var='mf', kpts_var='kpts', filepath=None, text=None, calculation=None, chkfile=None, twist_num=None, python_exe='python3')

Bases: SimulationInputTemplateDev

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])

allow_no_assign
assign
clear
error
incorporate_system
is_valid
items
keys
leave
load
mem_usage
preprocess
read
read_file_text
read_text
reset
return_structure
return_system
update
values
warn
write
write_file_text
write_text

basic_types = (<class 'bool'>, <class 'int'>, <class 'float'>, <class 'str'>, <class 'tuple'>, <class 'list'>, <class 'dict'>)

allowed_types = (<class 'bool'>, <class 'int'>, <class 'float'>, <class 'str'>, <class 'tuple'>, <class 'list'>, <class 'dict'>, <class 'numpy.ndarray'>)

mole_order = ('dump_input', 'parse_arg', 'verbose', 'output', 'max_memory', 'atom', 'basis', 'unit', 'nucmod', 'ecp', 'charge', 'spin', 'symmetry', 'symmetry_subgroup', 'cart', 'nelec', 'nelectron', 'multiplicity', 'ms')

cell_order: tuple[str] = ('dump_input', 'parse_arg', 'a', 'mesh', 'ke_cutoff', 'precision', 'nimgs', 'ew_eta', 'ew_cut', 'pseudo', 'basis', 'h', 'dimension', 'rcut', 'ecp', 'low_dim_ft_type', 'unit', 'atom', 'gs', 'h', 'drop_exponent', 'nimgs', 'verbose', 'output', 'max_memory', 'nucmod', 'charge', 'spin', 'symmetry', 'symmetry_subgroup', 'cart', 'nelec', 'nelectron', 'multiplicity', 'ms')

mole_allowed = frozenset({'atom', 'basis', 'cart', 'charge', 'dump_input', 'ecp', 'max_memory', 'ms', 'multiplicity', 'nelec', 'nelectron', 'nucmod', 'output', 'parse_arg', 'spin', 'symmetry', 'symmetry_subgroup', 'unit', 'verbose'})

cell_allowed = frozenset({'a', 'atom', 'basis', 'cart', 'charge', 'dimension', 'drop_exponent', 'dump_input', 'ecp', 'ew_cut', 'ew_eta', 'gs', 'h', 'ke_cutoff', 'low_dim_ft_type', 'max_memory', 'mesh', 'ms', 'multiplicity', 'nelec', 'nelectron', 'nimgs', 'nucmod', 'output', 'parse_arg', 'precision', 'pseudo', 'rcut', 'spin', 'symmetry', 'symmetry_subgroup', 'unit', 'verbose'})

k = 'ms'

write_text(filepath=None)

nexus.pyscf_input.generate_pyscf_input(*args, **kwargs)