quippy
7e5cf94
Installation of QUIP and quippy
Tutorials
Quippy library reference
Index
Module Index
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Module Source Code
quippy
Index
Index
A
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B
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C
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D
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E
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F
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G
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H
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I
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K
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L
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M
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N
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O
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P
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Q
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R
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S
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T
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U
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V
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W
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Z
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)