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libcasm.monte
MethodLog
begin_lap
begin_section_print_always
begin_section_print_if_debug
begin_section_print_if_quiet
begin_section_print_if_standard
begin_section_print_if_verbose
decrease_indent
end_section
hide_clock
increase_indent
indent_str
lap_time
log_frequency
logfile_path
paragraph
paragraph_justification
paragraph_width
print
reset
reset_to_stdout
restart_clock
section
set_debug
set_indent_space
set_initial_indent_space
set_paragraph_justification
set_paragraph_width
set_quiet
set_standard
set_verbose
show_clock
time_s
verbatim
RandomNumberEngine
dump
load
seed
seed_seq
RandomNumberGenerator
engine
random_int
random_real
ValueMap
from_dict
is_mismatched
make_incremented_values
to_dict
boolean_values
matrix_values
scalar_values
vector_values
libcasm.monte.events
choose_canonical_swap
choose_semigrand_canonical_multiswap
choose_semigrand_canonical_swap
is_allowed_canonical_swap
make_canonical_swaps
make_multiswaps
make_semigrand_canonical_swaps
propose_canonical_event
propose_canonical_event_from_swap
propose_semigrand_canonical_event
propose_semigrand_canonical_event_from_multiswap
propose_semigrand_canonical_event_from_swap
propose_semigrand_canonical_multiswap_event
swaps_allowed_per_unitcell
Atom
n_jumps
translation
AtomInfo
atom
position_index
species_index
time
AtomInfoMap
items
keys
values
AtomLocation
linear_site_index
mol_comp
mol_id
AtomTraj
delta_ijk
from
to
AtomTrajVector
append
clear
extend
insert
pop
AtomVector
append
clear
extend
insert
pop
Conversions
asym_size
asym_to_b
asym_to_unitl
bijk_to_asym
bijk_to_l
bijk_to_unitl
l_size
l_to_asym
l_to_b
l_to_basis_cart
l_to_basis_frac
l_to_bijk
l_to_cart
l_to_frac
l_to_ijk
l_to_unitl
lat_column_mat
make_with_custom_asym
make_with_custom_unitcell
occ_size
occ_to_species_index
site_index_converter
species_allowed
species_index_to_atoms_size
species_index_to_name
species_index_to_occupant
species_name_to_index
species_size
species_to_occ_index
transformation_matrix_to_super
unit_site_index_converter
unit_transformation_matrix_to_super
unitcell_index_converter
unitl_size
unitl_to_asym
unitl_to_b
unitl_to_bijk
IntVector
append
clear
count
extend
insert
pop
remove
LongVector
append
clear
count
extend
insert
pop
remove
Mol
asymmetric_unit_index
component_id
id
linear_site_index
mol_location_index
species_index
MolVector
append
clear
extend
insert
pop
MultiOccSwap
from_dict
reverse
sort
sorted
to_dict
swaps
total_count
OccCandidate
from_dict
is_valid
to_dict
asymmetric_unit_index
species_index
OccCandidateList
from_dict
index
matching_index
to_dict
OccEvent
atom_traj
linear_site_index
new_occ
occ_transform
OccLocation
apply
atom
atom_info_final
atom_info_initial
atom_positions_cart
atom_positions_cart_within
atom_size
cand_size
cand_size_by_candidate_index
candidate_list
choose_mol
choose_mol_by_candidate_index
clear_atom_info_final
convert
current_atom_n_jumps
current_atom_names
current_atom_position_index
current_atom_species_index
initial_atom_position_index
initial_atom_species_index
initialize
linear_site_index_to_mol_id
mol
mol_id
mol_id_by_candidate_index
mol_size
unique_atom_id
OccSwap
from_dict
is_valid
reverse
sort
sorted
to_dict
first
second
OccSwapCountMap
items
keys
values
OccTransform
asym
from_species
linear_site_index
mol_id
to_species
OccTransformVector
append
clear
extend
insert
pop
libcasm.monte.ising_cpp
IsingConfiguration
from_dict
from_linear_site_index
occ
occupation
set_occ
set_occupation
to_dict
to_linear_site_index
within
n_sites
n_unitcells
n_variable_sites
shape
IsingFormationEnergy
occ_delta_per_supercell
per_supercell
per_unitcell
set_state
IsingParamComposition
n_independent_compositions
occ_delta_per_supercell
per_supercell
per_unitcell
set_state
IsingState
from_dict
to_dict
conditions
configuration
properties
IsingSystem
formation_energy_calculator
param_composition_calculator
libcasm.monte.ising_cpp.semigrand_canonical
default_write_status
SemiGrandCanonicalCalculator
SemiGrandCanonicalConditions
SemiGrandCanonicalData
SemiGrandCanonicalEventGenerator
SemiGrandCanonicalPotential
libcasm.monte.ising_py
IsingConfiguration
from_dict
from_linear_site_index
occ
occupation
set_occ
set_occupation
to_dict
to_linear_site_index
within
shape
n_sites
n_variable_sites
n_unitcells
IsingFormationEnergy
occ_delta_per_supercell
per_supercell
per_unitcell
set_state
J
lattice_type
state
IsingParamComposition
n_independent_compositions
occ_delta_per_supercell
per_supercell
per_unitcell
set_state
IsingState
IsingSystem
libcasm.monte.ising_py.semigrand_canonical
default_write_status
make_formation_energy_f
make_param_composition_f
make_potential_energy_f
SemiGrandCanonicalCalculator
SemiGrandCanonicalConditions
SemiGrandCanonicalData
SemiGrandCanonicalEventGenerator
SemiGrandCanonicalPotential
libcasm.monte.methods
basic_occupation_metropolis
metropolis_acceptance
BasicOccupationMetropolisData
acceptance_rate
rejection_rate
to_dict
completion_check
json_samplers
json_sampling_functions
n_accept
n_pass
n_reject
n_steps_per_pass
sample_weight
samplers
sampling_functions
libcasm.monte.sampling
all_minimums_met
any_maximum_met
colmajor_component_names
component_convergence_check
converge
convergence_check
default_component_names
default_equilibration_check
get_n_samples
matrix_as_vector
scalar_as_vector
BasicStatistics
relative_precision
to_dict
calculated_precision
mean
BasicStatisticsCalculator
calculate
from_dict
to_dict
confidence
n_resamples
weighted_observations_method
CompletionCheck
check
count_and_time_check
count_check
params
reset
results
time_check
CompletionCheckParams
from_dict
calc_statistics_f
check_base
check_begin
check_period
check_period_max
check_shift
cutoff_params
equilibration_check_f
log_spacing
requested_precision
CompletionCheckResults
full_reset
partial_reset
to_dict
clocktime
convergence_check_results
count
equilibration_check_results
has_all_minimums_met
has_any_maximum_met
is_complete
n_samples
n_samples_at_convergence_check
params
time
ConvergenceCheckResults
to_dict
N_samples_for_statistics
all_converged
individual_results
ConvergenceResultMap
items
keys
values
CorrelationsData
indices_after_pass
indices_after_time
initialize
insert
to_dict
atom_positions_cart
jumps_per_position_sample
max_n_position_samples
n_complete_samples
n_position_samples
output_incomplete_samples
pass
step
stop_run_when_complete
time
CorrelationsDataParams
copy
from_dict
to_dict
jumps_per_position_sample
max_n_position_samples
output_incomplete_samples
stop_run_when_complete
CutoffCheckParams
from_dict
to_dict
max_clocktime
max_count
max_sample
max_time
min_clocktime
min_count
min_sample
min_time
DiscreteVectorFloatHistogram
component_names
count
fraction
insert
max_size
max_size_exceeded
out_of_range_count
shape
size
sum
to_dict
tol
values
DiscreteVectorIntHistogram
component_names
count
fraction
insert
max_size
max_size_exceeded
out_of_range_count
shape
size
sum
to_dict
values
EquilibrationCheckResults
to_dict
N_samples_for_all_to_equilibrate
all_equilibrated
individual_results
EquilibrationResultMap
items
keys
values
GenericSelectedEventFunction
description
function
has_value_function
name
order
requires_event_state
Histogram1D
begin
bin_coords
bin_width
count
density
insert
is_log
max_size
max_size_exceeded
merge
out_of_range_count
size
sum
to_dict
IndividualConvergenceResult
to_dict
is_converged
requested_precision
stats
IndividualEquilibrationResult
to_dict
N_samples_for_equilibration
is_equilibrated
PartitionedHistogram1D
combined_histogram
histograms
insert
partition_names
to_dict
PartitionedHistogramFunction
partition
bin_width
description
function
get_partition_function
initial_begin
is_log
max_size
name
partition_names
requires_event_state
PartitionedHistogramFunctionMap
items
keys
values
RequestedPrecision
from_dict
to_dict
abs_convergence_is_required
abs_precision
rel_convergence_is_required
rel_precision
RequestedPrecisionConstructor
set_precision
RequestedPrecisionMap
items
keys
values
SAMPLE_METHOD
CUSTOM
LINEAR
LOG
name
value
SAMPLE_MODE
BY_PASS
BY_STEP
BY_TIME
name
value
Sampler
append
clear
component
component_names
n_components
n_samples
sample
sample_capacity
set_capacity_increment
set_sample_capacity
set_values
shape
values
SamplerComponent
component_index
component_name
sampler_name
SamplerMap
items
keys
values
SamplingParams
append_to_json_sampler_names
append_to_sampler_names
extend_json_sampler_names
extend_sampler_names
remove_from_json_sampler_names
remove_from_sampler_names
base
begin
do_sample_time
do_sample_trajectory
json_sampler_names
period
sample_method
sample_mode
sampler_names
shift
stochastic_sample_period
SelectedEventData
reset
to_dict
continuous_1d_histograms
correlations_data
discrete_vector_float_histograms
discrete_vector_int_histograms
SelectedEventFunctionParams
collect
collect_hop_correlations
copy
do_not_collect
do_not_collect_hop_correlations
evaluate
from_dict
get_parameters
reset
to_dict
correlations_data_params
function_names
SelectedEventFunctions
continuous_1d_functions
discrete_vector_float_functions
discrete_vector_int_functions
generic_functions
StateSamplingFunction
component_names
description
function
name
shape
StateSamplingFunctionMap
items
keys
values
VectorFloatHistogramFunction
set_value_labels
value_labels
component_names
description
function
has_value_function
max_size
name
requires_event_state
shape
tol
VectorFloatHistogramFunctionMap
items
keys
values
VectorIntHistogramFunction
set_value_labels
value_labels
component_names
description
function
has_value_function
max_size
name
requires_event_state
shape
VectorIntHistogramFunctionMap
items
keys
values
jsonSampler
append
clear
n_samples
sample
sample_capacity
set_sample_capacity
set_values
to_list
values
jsonSamplerMap
items
keys
values
jsonStateSamplingFunction
description
function
name
jsonStateSamplingFunctionMap
items
keys
values
Reference (libcasm)
Reference (libcasm)
#
libcasm.monte
libcasm-monte: CASM Monte Carlo tools
