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

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
allow_no_assign
assign
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
dlog
extract
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
preprocess
random_key
read
read_file_text
read_text
reset
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

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 = ['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 = {'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 = {'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)