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Reference
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libcasm.clexmonte
enforce_composition
make_canonical_calculator
make_canonical_initial_state
make_initial_state
make_kinetic_calculator
make_semigrand_canonical_calculator
make_system_event_info
read_abnormal_events
scale_supercell
BaseMonteCalculator
calculator_name
is_multistate_method
save_atom_info
time_sampling_allowed
update_atoms
EventData
to_dict
event
unitcell_index
EventID
copy
from_dict
to_dict
prim_event_index
unitcell_index
EventState
to_dict
Ekra
dE_activated
dE_final
formation_energy_delta_corr
freq
is_allowed
is_normal
local_corr
rate
EventStateCalculator
set_default_event_state
beta
curr_linear_site_index
curr_prim_event_data
curr_unitcell_index
event_clex
formation_energy_clex
formation_energy_coefficients
freq_coefficients
freq_index
kra_coefficients
kra_index
state
temperature
FindMinPotentialConfigs
check
reset
FixedConfigGenerator
from_dict
methodname
to_dict
IncrementalConditionsStateGenerator
append
from_dict
methodname
read_completed_runs
to_dict
write_completed_runs
completed_runs
is_complete
n_completed_runs
next_state
IntVector
append
clear
count
extend
insert
pop
remove
KineticsData
atom_name_index_list
atom_positions_cart
prev_atom_positions_cart
prev_time
prev_unique_atom_id
sampling_fixture
sampling_fixture_label
time
total_rate
unique_atom_id
LocalOrbitCompositionCalculator
value
combine_orbits
local_orbits_sites
orbits_to_calculate
LongVector
append
clear
count
extend
insert
pop
remove
MonteCalculator
add_discrete_vector_float_function
add_discrete_vector_int_function
add_generic_function
add_partitioned_histogram_function
collect
collect_hop_correlations
do_not_collect
do_not_collect_hop_correlations
evaluate
event_data_summary
make_default_sampling_fixture_params
make_local_configuration
make_occ_location
make_sampling_fixture_params_from_dict
print_selected_event_functions
read_abnormal_events
run
run_fixture
set_event_data
set_state_and_potential
analysis_functions
engine
event_data
json_sampling_functions
kinetics_data
modifying_functions
name
params
potential
run_manager
sampling_functions
selected_event
selected_event_data
selected_event_function_params
selected_event_functions
state_data
system
time_sampling_allowed
event_info
MonteCarloState
copy
from_dict
to_dict
conditions
configuration
properties
MonteEventData
event_impact
event_rate
event_state
event_to_apply
prim_event_required_update_neighborhood
set_abnormal_event_handling_off
set_custom_event_state_calculation
set_custom_event_state_calculation_off
set_encountered_abnormal_event_handling
set_encountered_abnormal_event_handling_off
set_selected_abnormal_event_handling
set_selected_abnormal_event_handling_off
event_list
n_encountered_abnormal
n_selected_abnormal
output_dir
prim_event_list
MonteEventDataSummary
to_dict
MonteEventList
total_rate
MontePotential
occ_delta_per_supercell
per_supercell
per_unitcell
state_data
PrimEventData
to_dict
equivalent_index
event
event_type_name
is_forward
occ_final
occ_init
prim_event_index
sites
PrimEventList
append
clear
extend
insert
pop
Results
analysis
analysis_functions
completion_check_results
elapsed_clocktime
json_sampler_names
json_samplers
json_sampling_functions
n_accept
n_reject
sample_clocktime
sample_count
sample_time
sample_trajectory
sample_weight
sampler_names
samplers
sampling_functions
ResultsAnalysisFunction
component_names
description
function
name
shape
ResultsAnalysisFunctionMap
items
keys
values
RunData
from_dict
to_dict
transformation_matrix_to_super
n_unitcells
conditions
initial_state
final_state
RunDataOutputParams
from_dict
to_dict
do_save_all_initial_states
do_save_all_final_states
do_save_last_final_state
write_initial_states
write_final_states
write_prim_basis
output_dir
RunManager
sampling_fixture
engine
global_cutoff
run_index
sampling_fixture_labels
sampling_fixtures
SamplingFixture
count
label
n_pass
n_step
params
results
sample_mode
steps_per_pass
SamplingFixtureParams
add_analysis_function
add_json_sampling_function
add_sampling_function
append_to_analysis_names
clear_cutoffs
converge
do_not_converge
do_not_perform_analysis
do_not_sample
extend_analysis_names
from_dict
perform_analysis
remove_from_analysis_names
sample
sample_by_pass
sample_by_step
sample_by_time
set_completion_check_spacing
set_io_params
set_max_clocktime
set_max_count
set_max_sample
set_max_time
set_min_clocktime
set_min_count
set_min_sample
set_min_time
to_dict
analysis_functions
analysis_names
completion_check_params
json_sampling_functions
label
method_log
sampling_functions
sampling_params
SelectedEvent
to_dict
event_data
event_id
event_index
event_state
prim_event_data
time_increment
total_rate
StateData
clex
corr
local_clex
local_corr
local_multiclex
local_orbit_composition_calculator
multiclex
order_parameter
convert
n_unitcells
occ_location
state
system
transformation_matrix_to_super
StateModifyingFunction
description
function
name
StateModifyingFunctionMap
items
keys
values
System
basis_set
basis_set_cluster_info
basis_set_name
canonical_swaps
clex
dof_space
equivalents_info
events
from_dict
is_basis_set
is_clex
is_local_basis_set
is_local_clex
is_local_multiclex
is_multiclex
local_basis_set
local_basis_set_cluster_info
local_basis_set_name
local_clex
local_multiclex
local_orbit_composition_calculator
make_default_configuration
make_default_state
multiclex
occevent_symgroup_rep
order_parameter
order_parameter_subspaces
prim_event_list
prototype_event
semigrand_canonical_multiswaps
semigrand_canonical_swaps
additional_params
basis_set_keys
clex_keys
composition_calculator
composition_converter
dof_space_keys
dof_subspace_keys
event_system
event_type_names
local_basis_set_keys
local_clex_keys
local_multiclex_keys
local_orbit_composition_calculator_keys
multiclex_keys
n_dimensions
prim
prim_neighbor_list
species_list
supercells
xtal_prim
libcasm.clexmonte.misc
libcasm.clexmonte.misc.contexts
captured_output
print_stringIO
working_dir
libcasm.clexmonte.parsing
optional_from_dict
required_array_from_dict
required_from_dict
required_int_array_from_dict
to_dict
libcasm.clexmonte.site_iterators
chemical_name_to_candidate_indices
occupant_name_to_candidate_indices
AsymmetricUnitSiteIterator
asym
occ_location
calculator
ChemicalTypeSiteIterator
chemical_name
occ_location
calculator
CompleteSiteIterator
occ_location
calculator
OccCandidateSiteIterator
candidate_indices
occ_location
calculator
OccupantTypeSiteIterator
occupant_name
occ_location
calculator
SiteInfo
copy
set_l
set_mol_id
asym
atom
atom_coordinate_cart
atom_coordinate_frac
atom_id
atom_n_jumps
b
basis_cart
basis_frac
bijk
chemical_name
component_atoms
component_id
coordinate_cart
coordinate_frac
ijk
integral_site_coordinate
linear_site_index
linear_unitcell_index
mol
occupant
occupant_name
sublattice
unique_atom_id
unitcell_indices
unitl
occ_location
convert
l
mol_id
SublatticeSiteIterator
sublattice
occ_location
calculator
Reference (libcasm)
libcasm.clexmonte
libcasm.clexmonte.site_iterators
SiteInfo
mol
mol
#
property
SiteInfo.
mol
#
The
Mol
object for the current site,
\(l\)
.
Type
:
Mol
On this page
SiteInfo.mol
