Index

A

a2s() (in module quippy.system_module) abort_on_mpi_error() (in module quippy.system_module) action (quippy.system_module.InOutput property) activate() (quippy.system_module.InOutput method) active (quippy.system_module.InOutput property) add_array() (quippy.dictionary_module.Dictionary method) add_atoms() (quippy.dynamicalsystem.DynamicalSystem method) add_thermostat() (quippy.dynamicalsystem.Dynamics method) advance_verlet() (quippy.dynamicalsystem.DynamicalSystem method) advance_verlet1() (quippy.dynamicalsystem.DynamicalSystem method)

advance_verlet2() (quippy.dynamicalsystem.DynamicalSystem method) alloc_trace() (in module quippy.system_module) allocatable_array_pointers (class in quippy.system_module) append (quippy.system_module.InOutput property) atoms (quippy.dynamicalsystem.DynamicalSystem property) attach() (quippy.dynamicalsystem.Dynamics method) average_temperature (quippy.dynamicalsystem.Dynamics property) averaging_time (quippy.dynamicalsystem.Dynamics property) avg_temp (quippy.dynamicalsystem.DynamicalSystem property) avg_time (quippy.dynamicalsystem.DynamicalSystem property)

B

band_structure() (quippy.potential.Potential method)

C

c (quippy.dictionary_module.DictEntry property) c_a (quippy.dictionary_module.DictEntry property) (quippy.system_module.allocatable_array_pointers property) c_dictionary_ptr_type (class in quippy.dictionary_module) cache_invalid (quippy.dictionary_module.Dictionary property) calculate() (quippy.potential.Potential method) calculate_numerical_forces() (quippy.potential.Potential method) calculate_numerical_stress() (quippy.potential.Potential method) calculate_properties() (quippy.potential.Potential method) check_state() (quippy.potential.Potential method) cmd_arg_count() (in module quippy.system_module) constrain_atom_plane() (quippy.dynamicalsystem.DynamicalSystem method)

constrain_bondanglecos() (quippy.dynamicalsystem.DynamicalSystem method) constrain_bondlength() (quippy.dynamicalsystem.DynamicalSystem method) constrain_bondlength_dev_pow() (quippy.dynamicalsystem.DynamicalSystem method) constrain_bondlength_diff() (quippy.dynamicalsystem.DynamicalSystem method) constrain_bondlength_sq() (quippy.dynamicalsystem.DynamicalSystem method) constrain_gap_energy() (quippy.dynamicalsystem.DynamicalSystem method) constrain_struct_factor_like_i() (quippy.dynamicalsystem.DynamicalSystem method) constrain_struct_factor_like_mag() (quippy.dynamicalsystem.DynamicalSystem method) constrain_struct_factor_like_r() (quippy.dynamicalsystem.DynamicalSystem method) converged() (quippy.dynamicalsystem.Dynamics method) cur_temp (quippy.dynamicalsystem.DynamicalSystem property) current_times() (in module quippy.system_module) current_verbosity() (in module quippy.system_module)

D

d (quippy.dictionary_module.DictData property) (quippy.dictionary_module.DictEntry property) damping (quippy.dynamicalsystem.Dynamics property) deactivate() (quippy.system_module.InOutput method) dealloc_trace() (in module quippy.system_module) deepcopy() (quippy.dictionary_module.Dictionary method) default_parameters (quippy.potential.Potential attribute) default_real_precision (quippy.system_module.InOutput property) Descriptor (class in quippy.descriptors) DictData (class in quippy.dictionary_module) DictEntry (class in quippy.dictionary_module) Dictionary (class in quippy.dictionary_module) disable_damping() (quippy.dynamicalsystem.DynamicalSystem method) discard_results_on_any_change (quippy.potential.Potential attribute) ds_add_constraint() (quippy.dynamicalsystem.DynamicalSystem method) ds_add_thermostat() (quippy.dynamicalsystem.DynamicalSystem method) ds_add_thermostats() (quippy.dynamicalsystem.DynamicalSystem method)

ds_amend_constraint() (quippy.dynamicalsystem.DynamicalSystem method) ds_angular_momentum() (quippy.dynamicalsystem.DynamicalSystem method) ds_kinetic_energy() (quippy.dynamicalsystem.DynamicalSystem method) ds_kinetic_virial() (quippy.dynamicalsystem.DynamicalSystem method) ds_momentum() (quippy.dynamicalsystem.DynamicalSystem method) ds_print() (quippy.dynamicalsystem.DynamicalSystem method) ds_print_status() (quippy.dynamicalsystem.DynamicalSystem method) ds_print_thermostats() (quippy.dynamicalsystem.DynamicalSystem method) ds_remove_thermostat() (quippy.dynamicalsystem.DynamicalSystem method) ds_restore_state() (quippy.dynamicalsystem.DynamicalSystem method) ds_save_state() (quippy.dynamicalsystem.DynamicalSystem method) ds_set_barostat() (quippy.dynamicalsystem.DynamicalSystem method) ds_update_thermostat() (quippy.dynamicalsystem.DynamicalSystem method) dt (quippy.dynamicalsystem.DynamicalSystem property) dw (quippy.dynamicalsystem.DynamicalSystem property) DynamicalSystem (class in quippy.dynamicalsystem) Dynamics (class in quippy.dynamicalsystem)

E

ekin (quippy.dynamicalsystem.DynamicalSystem property) enable_damping() (quippy.dynamicalsystem.DynamicalSystem method) enable_timing() (in module quippy.system_module) environment variable PATH, [1] QUIP_ARCH QUIP_ROOT

epot (quippy.dynamicalsystem.DynamicalSystem property) ext_energy (quippy.dynamicalsystem.DynamicalSystem property)

F

filename (quippy.system_module.InOutput property)

formatted (quippy.system_module.InOutput property) func() (in module quippy.system_module)

G

get_array_command_arg() (in module quippy.system_module) get_c_key_len() (in module quippy.dictionary_module) get_cmd_arg() (in module quippy.system_module) get_complex_size() (in module quippy.system_module) get_damping_time() (quippy.dynamicalsystem.DynamicalSystem method) get_default_properties() (quippy.potential.Potential method) get_dict_n_fields() (in module quippy.dictionary_module) get_env_var() (in module quippy.system_module) get_errorlog() (in module quippy.system_module) get_exec_name() (in module quippy.system_module) get_inout() (in module quippy.system_module) get_input() (in module quippy.system_module) get_integer_size() (in module quippy.system_module) get_key() (quippy.dictionary_module.Dictionary method) get_line() (in module quippy.system_module) get_magnetic_moments() (quippy.potential.Potential method) get_mainlog() (in module quippy.system_module) get_max_readable_args() (in module quippy.system_module) get_mpi_size_rank() (in module quippy.system_module) get_mpilog() (in module quippy.system_module) get_num_command_args() (in module quippy.system_module) get_number_of_thermostats() (quippy.dynamicalsystem.Dynamics method) get_numerical_zero() (in module quippy.system_module) get_output() (in module quippy.system_module) get_print_always() (in module quippy.system_module) get_print_analysis() (in module quippy.system_module) get_print_nerd() (in module quippy.system_module) get_print_normal() (in module quippy.system_module) get_print_silent() (in module quippy.system_module) get_print_verbose() (in module quippy.system_module) get_property() (quippy.potential.Potential method) get_property_int() (in module quippy.dictionary_module) get_property_logical() (in module quippy.dictionary_module) get_property_real() (in module quippy.dictionary_module)

get_property_str() (in module quippy.dictionary_module) get_quip_new_line() (in module quippy.system_module) get_quippy_running() (in module quippy.system_module) get_ran_a() (in module quippy.system_module) get_ran_m() (in module quippy.system_module) get_ran_max() (in module quippy.system_module) get_ran_q() (in module quippy.system_module) get_ran_r() (in module quippy.system_module) get_real_size() (in module quippy.system_module) get_stresses() (quippy.potential.Potential method) get_string_length() (in module quippy.dictionary_module) get_system_always_flush() (in module quippy.system_module) get_system_use_fortran_random() (in module quippy.system_module) get_t_char() (in module quippy.dictionary_module) get_t_char_a() (in module quippy.dictionary_module) get_t_complex() (in module quippy.dictionary_module) get_t_complex_a() (in module quippy.dictionary_module) get_t_data() (in module quippy.dictionary_module) get_t_dict() (in module quippy.dictionary_module) get_t_integer() (in module quippy.dictionary_module) get_t_integer_a() (in module quippy.dictionary_module) get_t_integer_a2() (in module quippy.dictionary_module) get_t_logical() (in module quippy.dictionary_module) get_t_logical_a() (in module quippy.dictionary_module) get_t_none() (in module quippy.dictionary_module) get_t_real() (in module quippy.dictionary_module) get_t_real_a() (in module quippy.dictionary_module) get_t_real_a2() (in module quippy.dictionary_module) get_thermostat_temperatures() (quippy.dynamicalsystem.Dynamics method) get_timer_stack() (in module quippy.system_module) get_trace_memory() (in module quippy.system_module) get_traced_memory() (in module quippy.system_module) get_type_and_size() (quippy.dictionary_module.Dictionary method) get_value() (quippy.dictionary_module.Dictionary method) group_lookup (quippy.dynamicalsystem.DynamicalSystem property)

H

has_key() (quippy.dictionary_module.Dictionary method)

I

i (quippy.dictionary_module.DictEntry property) i_a (quippy.dictionary_module.DictEntry property) (quippy.system_module.allocatable_array_pointers property) i_a2 (quippy.dictionary_module.DictEntry property) ignored_changes (quippy.potential.Potential attribute) implemented_properties (quippy.potential.Potential attribute) increase_stack() (in module quippy.system_module) increase_to_multiple() (in module quippy.system_module)

initialised (quippy.dynamicalsystem.DynamicalSystem property) (quippy.system_module.InOutput property) InOutput (class in quippy.system_module) insert_observer() (quippy.dynamicalsystem.Dynamics method) int_format_length() (in module quippy.system_module) irun() (quippy.dynamicalsystem.Dynamics method) is_damping_enabled() (quippy.dynamicalsystem.DynamicalSystem method) is_file_readable() (in module quippy.system_module) is_open() (in module quippy.system_module)

K

key_cache_invalid (quippy.dictionary_module.Dictionary property)

L

l (quippy.dictionary_module.DictEntry property) l_a (quippy.dictionary_module.DictEntry property) (quippy.system_module.allocatable_array_pointers property) len2 (quippy.dictionary_module.DictEntry property) len_bn (quippy.dictionary_module.DictEntry property)

linebreak_string() (in module quippy.system_module) link_run_directory() (in module quippy.system_module) log() (quippy.dynamicalsystem.Dynamics method) lookup_entry_i() (quippy.dictionary_module.Dictionary method) lower_case() (in module quippy.system_module)

M

make_run_directory() (in module quippy.system_module) mem_info() (in module quippy.system_module) module quippy quippy.convert quippy.dictionary_module quippy.dynamicalsystem quippy.potential quippy.system_module

mpi_all_inoutput() (quippy.system_module.InOutput method) mpi_all_inoutput_flag (quippy.system_module.InOutput property) mpi_id() (in module quippy.system_module) mpi_n_procs() (in module quippy.system_module) mpi_print_id (quippy.system_module.InOutput property)

N

n (quippy.dictionary_module.Dictionary property) (quippy.dynamicalsystem.DynamicalSystem property) n_thermostat() (quippy.dynamicalsystem.DynamicalSystem method) nconstraints (quippy.dynamicalsystem.DynamicalSystem property) ndof (quippy.dynamicalsystem.DynamicalSystem property) nrestraints (quippy.dynamicalsystem.DynamicalSystem property)

nrigid (quippy.dynamicalsystem.DynamicalSystem property) nsteps (quippy.dynamicalsystem.DynamicalSystem property) num_fields_in_string_simple() (in module quippy.system_module) number_of_constraints (quippy.dynamicalsystem.Dynamics property) number_of_degrees_of_freedom (quippy.dynamicalsystem.Dynamics property) number_of_restraints (quippy.dynamicalsystem.Dynamics property) number_of_rigid_bodies (quippy.dynamicalsystem.Dynamics property)

O

optional_default() (in module quippy.system_module)

own_data (quippy.dictionary_module.DictEntry property)

P

p (quippy.dictionary_module.c_dictionary_ptr_type property) pad() (in module quippy.system_module) parallel_print() (in module quippy.system_module) parse_line() (quippy.system_module.InOutput method) parse_string() (in module quippy.system_module) PATH, [1] pop() (quippy.system_module.Stack method) pos (quippy.system_module.Stack property) postfix (quippy.system_module.InOutput property) Potential (class in quippy.potential) prefix (quippy.system_module.InOutput property) print() (in module quippy.system_module) (quippy.dictionary_module.DictEntry method) (quippy.dictionary_module.Dictionary method) (quippy.system_module.Stack method)

print_inoutput() (quippy.system_module.InOutput method) print_keys() (quippy.dictionary_module.Dictionary method) print_message() (in module quippy.system_module) print_mpi_id() (quippy.system_module.InOutput method) print_thermostat_temps (quippy.dynamicalsystem.DynamicalSystem property) print_thermostats() (quippy.dynamicalsystem.Dynamics method) print_title() (in module quippy.system_module) print_warning() (in module quippy.system_module) progress() (in module quippy.system_module) progress_timer() (in module quippy.system_module) push() (quippy.system_module.Stack method)

Q

QUIP_ARCH QUIP_ROOT quippy module quippy.convert module quippy.dictionary_module module

quippy.dynamicalsystem module quippy.potential module quippy.system_module module

R

r (quippy.dictionary_module.DictEntry property) r_a (quippy.dictionary_module.DictEntry property) (quippy.system_module.allocatable_array_pointers property) r_a2 (quippy.dictionary_module.DictEntry property) ran() (in module quippy.system_module) ran_normal() (in module quippy.system_module) ran_uniform() (in module quippy.system_module) random_seed (quippy.dynamicalsystem.DynamicalSystem property) read() (quippy.potential.Potential method) read_ascii() (quippy.system_module.InOutput method) read_line() (quippy.system_module.InOutput method)

read_string() (quippy.dictionary_module.Dictionary method) reference_false() (in module quippy.system_module) reference_true() (in module quippy.system_module) remove_atoms() (quippy.dynamicalsystem.DynamicalSystem method) remove_thermostat() (quippy.dynamicalsystem.Dynamics method) remove_value() (quippy.dictionary_module.Dictionary method) replace() (in module quippy.system_module) rescale_velo() (quippy.dynamicalsystem.DynamicalSystem method) reset() (quippy.potential.Potential method) rewind() (quippy.system_module.InOutput method) round() (in module quippy.system_module) run() (quippy.dynamicalsystem.Dynamics method)

S

s2a() (in module quippy.system_module) s_a (quippy.dictionary_module.DictEntry property) set() (quippy.potential.Potential method) set_barostat() (quippy.dynamicalsystem.Dynamics method) set_default_properties() (quippy.potential.Potential method) set_label() (quippy.potential.Potential method) set_temperature() (quippy.dynamicalsystem.Dynamics method) set_value() (quippy.dictionary_module.Dictionary method) set_value_pointer() (quippy.dictionary_module.Dictionary method) split_string() (in module quippy.system_module) split_string_simple() (in module quippy.system_module) Stack (class in quippy.system_module) state (quippy.dynamicalsystem.Dynamics property)

step() (quippy.dynamicalsystem.Dynamics method) string_to_int() (in module quippy.system_module) string_to_logical() (in module quippy.system_module) string_to_numerical() (in module quippy.system_module) string_to_real() (in module quippy.system_module) subset() (quippy.dictionary_module.Dictionary method) swap() (quippy.dictionary_module.Dictionary method) system_finalise() (in module quippy.system_module) system_get_random_seed() (in module quippy.system_module) system_initialise() (in module quippy.system_module) system_reseed_rng() (in module quippy.system_module) system_resync_rng() (in module quippy.system_module) system_set_random_seeds() (in module quippy.system_module) system_timer() (in module quippy.system_module)

T

t (quippy.dynamicalsystem.DynamicalSystem property) temperature (quippy.dynamicalsystem.Dynamics property) temperature() (quippy.dynamicalsystem.DynamicalSystem method) th() (in module quippy.system_module) thermostat_dw (quippy.dynamicalsystem.DynamicalSystem property)

thermostat_temperatures() (quippy.dynamicalsystem.DynamicalSystem method) thermostat_work (quippy.dynamicalsystem.DynamicalSystem property) time (quippy.dynamicalsystem.Dynamics property) timestep (quippy.dynamicalsystem.Dynamics property) type_bn (quippy.dictionary_module.DictEntry property)

U

unit (quippy.system_module.InOutput property) update_barostat() (quippy.dynamicalsystem.Dynamics method)

update_thermostat() (quippy.dynamicalsystem.Dynamics method) upper_case() (in module quippy.system_module)

V

val (quippy.system_module.Stack property) value() (quippy.system_module.Stack method) verbosity_cascade_stack (quippy.system_module.InOutput property) verbosity_of_str() (in module quippy.system_module) verbosity_pop() (in module quippy.system_module) verbosity_push() (in module quippy.system_module)

verbosity_push_decrement() (in module quippy.system_module) verbosity_push_increment() (in module quippy.system_module) verbosity_set_minimum() (in module quippy.system_module) verbosity_stack (quippy.system_module.InOutput property) verbosity_to_str() (in module quippy.system_module) verbosity_unset_minimum() (in module quippy.system_module)

W

wait_for_file_to_exist() (in module quippy.system_module) wkin (quippy.dynamicalsystem.DynamicalSystem property)

work (quippy.dynamicalsystem.DynamicalSystem property) write_string() (quippy.dictionary_module.Dictionary method)

Z

zero_momentum() (quippy.dynamicalsystem.DynamicalSystem method)